 vasp.6.3.2 27Jun22 (build Feb 06 2023 14:45:50) complex                        
  
 executed on             LinuxIFC date 2023.02.23  15:25:02
 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      0.1503: real time      0.1518
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ = 63
  (NGX  = 40   NGY  = 40   NGZ  =252)
  gives a total of   5103 points

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


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


 Maximum index for augmentation-charges         7066 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0021: real time      0.0021


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


vdW kernel read from vdw_kernel.bindat
  0.0000  0.2424  0.5071  0.7962  1.1119  1.4567  1.8333  2.2446  2.6937  3.1842
  3.7199  4.3049  4.9438  5.6415  6.4036  7.2358  8.1446  9.1372 10.2212 11.4050
 12.6979 14.1099 15.6519 17.3360 19.1751 21.1837 23.3773 25.7729 28.3892 31.2465
 34.3669 37.7748 41.4965 45.5611 50.0000
 
    POTLOK:  cpu time      1.2676: real time      1.2776
    SETDIJ:  cpu time      1.2519: real time      1.2573
    TRIAL :  cpu time     41.1569: real time     41.5489
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1045: real time      0.1057
    --------------------------------------------
      LOOP:  cpu time     43.7834: real time     44.3737

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1315164E+02  (-0.1538123E+00)
 number of electron      15.0000000 magnetization       0.0000006
 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   =      -704.85763348
  -exchange      EXHF   =        33.33043719
  -V(xc)+E(xc)   XCENC  =       -83.64018782
  PAW double counting   =       429.49423091     -328.56217207
  entropy T*S    EENTRO =        -0.01175254
  eigenvalues    EBANDS =       -34.10357623
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.15164494 eV

  energy without entropy =      -13.13989239  energy(sigma->0) =      -13.14772742
  exchange ACFDT corr.  =        -0.01269288  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7268: real time      0.7330
    SETDIJ:  cpu time      1.2516: real time      1.2571
    TRIAL :  cpu time     41.3109: real time     41.7054
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1044: real time      0.1056
    --------------------------------------------
      LOOP:  cpu time     43.3954: real time     43.8027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1421723E+00  (-0.1919695E+00)
 number of electron      15.0000000 magnetization      -0.0000003
 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   =      -704.33240898
  -exchange      EXHF   =        33.33378393
  -V(xc)+E(xc)   XCENC  =       -83.61480200
  PAW double counting   =       634.52836204     -533.57753558
  entropy T*S    EENTRO =        -0.01191625
  eigenvalues    EBANDS =       -34.81829327
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.29381725 eV

  energy without entropy =      -13.28190100  energy(sigma->0) =      -13.28984517
  exchange ACFDT corr.  =        -0.01269052  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7258: real time      0.7322
    SETDIJ:  cpu time      1.2512: real time      1.2568
    TRIAL :  cpu time     40.9099: real time     41.3086
    CORREC:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.1035: real time      0.1047
    --------------------------------------------
      LOOP:  cpu time     42.9921: real time     43.4039

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1726071E+00  (-0.1734313E+00)
 number of electron      15.0000000 magnetization      -0.0000033
 augmentation part       -0.1549916 magnetization       0.0000212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.03284216
  -exchange      EXHF   =        33.34207085
  -V(xc)+E(xc)   XCENC  =       -83.58062894
  PAW double counting   =      1240.90425128    -1139.93009625
  entropy T*S    EENTRO =        -0.01199244
  eigenvalues    EBANDS =       -35.35609208
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.46642440 eV

  energy without entropy =      -13.45443196  energy(sigma->0) =      -13.46242692
  exchange ACFDT corr.  =        -0.01270288  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7262: real time      0.7323
    SETDIJ:  cpu time      1.2488: real time      1.2542
    TRIAL :  cpu time     40.5822: real time     40.9563
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1016: real time      0.1028
    --------------------------------------------
      LOOP:  cpu time     42.6603: real time     43.0472

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1552795E+00  (-0.1444503E+00)
 number of electron      15.0000000 magnetization      -0.0000103
 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   =      -704.04742732
  -exchange      EXHF   =        33.35345137
  -V(xc)+E(xc)   XCENC  =       -83.54983002
  PAW double counting   =      2650.87755711    -2549.88459423
  entropy T*S    EENTRO =        -0.01199340
  eigenvalues    EBANDS =       -35.55769757
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.62170394 eV

  energy without entropy =      -13.60971055  energy(sigma->0) =      -13.61770614
  exchange ACFDT corr.  =        -0.01268254  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7270: real time      0.7333
    SETDIJ:  cpu time      1.2469: real time      1.2524
    TRIAL :  cpu time     41.0701: real time     41.4491
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1024: real time      0.1035
    --------------------------------------------
      LOOP:  cpu time     43.1486: real time     43.5406

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1307729E+00  (-0.1202470E+00)
 number of electron      15.0000000 magnetization      -0.0000239
 augmentation part       -0.1059062 magnetization       0.0000457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.15200226
  -exchange      EXHF   =        33.36391190
  -V(xc)+E(xc)   XCENC  =       -83.52955606
  PAW double counting   =      5339.68015527    -5238.67766901
  entropy T*S    EENTRO =        -0.01195457
  eigenvalues    EBANDS =       -35.62415246
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.75247685 eV

  energy without entropy =      -13.74052228  energy(sigma->0) =      -13.74849200
  exchange ACFDT corr.  =        -0.01263057  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7246: real time      0.7310
    SETDIJ:  cpu time      1.2436: real time      1.2491
    TRIAL :  cpu time     41.0517: real time     41.4372
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1024: real time      0.1037
    --------------------------------------------
      LOOP:  cpu time     43.1240: real time     43.5228

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1095403E+00  (-0.9838123E-01)
 number of electron      15.0000000 magnetization      -0.0000458
 augmentation part       -0.0861579 magnetization       0.0000503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.23410402
  -exchange      EXHF   =        33.37016715
  -V(xc)+E(xc)   XCENC  =       -83.52123963
  PAW double counting   =      9710.99361952    -9609.99123121
  entropy T*S    EENTRO =        -0.01190255
  eigenvalues    EBANDS =       -35.66610355
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.86201715 eV

  energy without entropy =      -13.85011461  energy(sigma->0) =      -13.85804964
  exchange ACFDT corr.  =        -0.01255847  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7244: real time      0.7305
    SETDIJ:  cpu time      1.2430: real time      1.2483
    TRIAL :  cpu time     41.0933: real time     41.4561
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1029: real time      0.1041
    --------------------------------------------
      LOOP:  cpu time     43.1653: real time     43.5408

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8901064E-01  (-0.7639011E-01)
 number of electron      15.0000000 magnetization      -0.0000748
 augmentation part       -0.0686721 magnetization       0.0000464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.30048175
  -exchange      EXHF   =        33.37131561
  -V(xc)+E(xc)   XCENC  =       -83.52195109
  PAW double counting   =     16048.60472966   -15947.60947554
  entropy T*S    EENTRO =        -0.01184851
  eigenvalues    EBANDS =       -35.68209129
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.95102779 eV

  energy without entropy =      -13.93917928  energy(sigma->0) =      -13.94707829
  exchange ACFDT corr.  =        -0.01247850  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7302
    SETDIJ:  cpu time      1.2464: real time      1.2519
    TRIAL :  cpu time     40.8410: real time     41.1999
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1026: real time      0.1038
    --------------------------------------------
      LOOP:  cpu time     42.9154: real time     43.2874

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6818389E-01  (-0.5573511E-01)
 number of electron      15.0000000 magnetization      -0.0001072
 augmentation part       -0.0529050 magnetization       0.0000361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.34136649
  -exchange      EXHF   =        33.36870936
  -V(xc)+E(xc)   XCENC  =       -83.52687189
  PAW double counting   =     24536.27528720   -24435.29016964
  entropy T*S    EENTRO =        -0.01179563
  eigenvalues    EBANDS =       -35.69178086
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.01921168 eV

  energy without entropy =      -14.00741605  energy(sigma->0) =      -14.01527980
  exchange ACFDT corr.  =        -0.01239610  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7245: real time      0.7308
    SETDIJ:  cpu time      1.2377: real time      1.2430
    TRIAL :  cpu time     41.2432: real time     41.6048
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1022: real time      0.1035
    --------------------------------------------
      LOOP:  cpu time     43.3093: real time     43.6839

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4903078E-01  (-0.3820061E-01)
 number of electron      15.0000000 magnetization      -0.0001395
 augmentation part       -0.0388714 magnetization       0.0000205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.33906176
  -exchange      EXHF   =        33.36480610
  -V(xc)+E(xc)   XCENC  =       -83.53177358
  PAW double counting   =     35207.02377926   -35106.04820294
  entropy T*S    EENTRO =        -0.01174402
  eigenvalues    EBANDS =       -35.72482306
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.06824246 eV

  energy without entropy =      -14.05649843  energy(sigma->0) =      -14.06432778
  exchange ACFDT corr.  =        -0.01231259  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7250: real time      0.7313
    SETDIJ:  cpu time      1.2452: real time      1.2506
    TRIAL :  cpu time     40.9710: real time     41.3273
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1027: real time      0.1040
    --------------------------------------------
      LOOP:  cpu time     43.0461: real time     43.4154

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3305528E-01  (-0.2417431E-01)
 number of electron      15.0000000 magnetization      -0.0001696
 augmentation part       -0.0270283 magnetization       0.0000034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.32159294
  -exchange      EXHF   =        33.36171730
  -V(xc)+E(xc)   XCENC  =       -83.53449956
  PAW double counting   =     47712.80774657   -47611.83932693
  entropy T*S    EENTRO =        -0.01169463
  eigenvalues    EBANDS =       -35.76242732
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.10129774 eV

  energy without entropy =      -14.08960311  energy(sigma->0) =      -14.09739953
  exchange ACFDT corr.  =        -0.01222939  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7249: real time      0.7311
    SETDIJ:  cpu time      1.2432: real time      1.2486
    TRIAL :  cpu time     41.1445: real time     41.5093
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1024: real time      0.1036
    --------------------------------------------
      LOOP:  cpu time     43.2171: real time     43.5947

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2047147E-01  (-0.1381673E-01)
 number of electron      15.0000000 magnetization      -0.0001964
 augmentation part       -0.0177620 magnetization      -0.0000118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.32579257
  -exchange      EXHF   =        33.36015689
  -V(xc)+E(xc)   XCENC  =       -83.53522296
  PAW double counting   =     61074.51984478   -60973.55637455
  entropy T*S    EENTRO =        -0.01164748
  eigenvalues    EBANDS =       -35.77151533
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.12176921 eV

  energy without entropy =      -14.11012172  energy(sigma->0) =      -14.11788671
  exchange ACFDT corr.  =        -0.01214856  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7241: real time      0.7304
    SETDIJ:  cpu time      1.2440: real time      1.2494
    TRIAL :  cpu time     40.6363: real time     40.9966
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1028: real time      0.1039
    --------------------------------------------
      LOOP:  cpu time     42.7089: real time     43.0820

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1139494E-01  (-0.7048711E-02)
 number of electron      15.0000000 magnetization      -0.0002196
 augmentation part       -0.0110689 magnetization      -0.0000227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.34663914
  -exchange      EXHF   =        33.35959894
  -V(xc)+E(xc)   XCENC  =       -83.53528567
  PAW double counting   =     73904.20353381   -73803.24360865
  entropy T*S    EENTRO =        -0.01160097
  eigenvalues    EBANDS =       -35.75794511
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.13316414 eV

  energy without entropy =      -14.12156317  energy(sigma->0) =      -14.12929715
  exchange ACFDT corr.  =        -0.01207037  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7247: real time      0.7309
    SETDIJ:  cpu time      1.2298: real time      1.2351
    TRIAL :  cpu time     40.7548: real time     41.1173
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1020: real time      0.1031
    --------------------------------------------
      LOOP:  cpu time     42.8130: real time     43.1883

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5624701E-02  (-0.3161673E-02)
 number of electron      15.0000000 magnetization      -0.0002391
 augmentation part       -0.0065985 magnetization      -0.0000289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.36023896
  -exchange      EXHF   =        33.35929360
  -V(xc)+E(xc)   XCENC  =       -83.53574621
  PAW double counting   =     84943.09274693   -84842.13607288
  entropy T*S    EENTRO =        -0.01155443
  eigenvalues    EBANDS =       -35.74599952
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.13878884 eV

  energy without entropy =      -14.12723441  energy(sigma->0) =      -14.13493737
  exchange ACFDT corr.  =        -0.01199418  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7238: real time      0.7302
    SETDIJ:  cpu time      1.2440: real time      1.2495
    TRIAL :  cpu time     40.5130: real time     40.8645
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1028: real time      0.1040
    --------------------------------------------
      LOOP:  cpu time     42.5857: real time     42.9504

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2417613E-02  (-0.1226385E-02)
 number of electron      15.0000000 magnetization      -0.0002558
 augmentation part       -0.0038322 magnetization      -0.0000311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.36092540
  -exchange      EXHF   =        33.35893898
  -V(xc)+E(xc)   XCENC  =       -83.53674234
  PAW double counting   =     93451.37776469   -93350.42408003
  entropy T*S    EENTRO =        -0.01150858
  eigenvalues    EBANDS =       -35.74343707
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14120646 eV

  energy without entropy =      -14.12969788  energy(sigma->0) =      -14.13737026
  exchange ACFDT corr.  =        -0.01192018  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7241: real time      0.7304
    SETDIJ:  cpu time      1.2450: real time      1.2504
    TRIAL :  cpu time     40.7438: real time     41.1009
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1022: real time      0.1034
    --------------------------------------------
      LOOP:  cpu time     42.8167: real time     43.1867

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8865929E-03  (-0.4249528E-03)
 number of electron      15.0000000 magnetization      -0.0002710
 augmentation part       -0.0022724 magnetization      -0.0000310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.35819548
  -exchange      EXHF   =        33.35863868
  -V(xc)+E(xc)   XCENC  =       -83.53782325
  PAW double counting   =     99309.68983029   -99208.73842049
  entropy T*S    EENTRO =        -0.01146420
  eigenvalues    EBANDS =       -35.74344336
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14209305 eV

  energy without entropy =      -14.13062885  energy(sigma->0) =      -14.13827165
  exchange ACFDT corr.  =        -0.01184978  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7253: real time      0.7316
    SETDIJ:  cpu time      1.2443: real time      1.2495
    TRIAL :  cpu time     40.7838: real time     41.1452
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1020: real time      0.1032
    --------------------------------------------
      LOOP:  cpu time     42.8573: real time     43.2316

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2926645E-03  (-0.1655628E-03)
 number of electron      15.0000000 magnetization      -0.0002852
 augmentation part       -0.0015149 magnetization      -0.0000288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.35848002
  -exchange      EXHF   =        33.35854911
  -V(xc)+E(xc)   XCENC  =       -83.53857771
  PAW double counting   =    102847.62439836  -102746.67455762
  entropy T*S    EENTRO =        -0.01142158
  eigenvalues    EBANDS =       -35.74108280
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14238571 eV

  energy without entropy =      -14.13096413  energy(sigma->0) =      -14.13857852
  exchange ACFDT corr.  =        -0.01178390  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7242: real time      0.7307
    SETDIJ:  cpu time      1.2454: real time      1.2508
    TRIAL :  cpu time     40.6725: real time     41.0308
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1022: real time      0.1034
    --------------------------------------------
      LOOP:  cpu time     42.7465: real time     43.1179

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1209348E-03  (-0.1020065E-03)
 number of electron      15.0000000 magnetization      -0.0002988
 augmentation part       -0.0012548 magnetization      -0.0000257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.36113063
  -exchange      EXHF   =        33.35867184
  -V(xc)+E(xc)   XCENC  =       -83.53895155
  PAW double counting   =    104646.12540921  -104545.17640733
  entropy T*S    EENTRO =        -0.01138074
  eigenvalues    EBANDS =       -35.73750577
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14250665 eV

  energy without entropy =      -14.13112591  energy(sigma->0) =      -14.13871307
  exchange ACFDT corr.  =        -0.01172239  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7243: real time      0.7308
    SETDIJ:  cpu time      1.2480: real time      1.2534
    TRIAL :  cpu time     40.9641: real time     41.3279
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.1022: real time      0.1034
    --------------------------------------------
      LOOP:  cpu time     43.0403: real time     43.4173

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8703150E-04  (-0.8513259E-04)
 number of electron      15.0000000 magnetization      -0.0003119
 augmentation part       -0.0012687 magnetization      -0.0000222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.36347968
  -exchange      EXHF   =        33.35891333
  -V(xc)+E(xc)   XCENC  =       -83.53910180
  PAW double counting   =    105315.50737439  -105214.55864193
  entropy T*S    EENTRO =        -0.01134171
  eigenvalues    EBANDS =       -35.73510641
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14259368 eV

  energy without entropy =      -14.13125197  energy(sigma->0) =      -14.13881311
  exchange ACFDT corr.  =        -0.01166508  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7249: real time      0.7313
    SETDIJ:  cpu time      1.2452: real time      1.2506
    TRIAL :  cpu time     41.1639: real time     41.5260
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.1026: real time      0.1039
    --------------------------------------------
      LOOP:  cpu time     43.2387: real time     43.6140

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7838994E-04  (-0.7183436E-04)
 number of electron      15.0000000 magnetization      -0.0003245
 augmentation part       -0.0014106 magnetization      -0.0000185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.36465814
  -exchange      EXHF   =        33.35918202
  -V(xc)+E(xc)   XCENC  =       -83.53917474
  PAW double counting   =    105359.23699191  -105258.28839199
  entropy T*S    EENTRO =        -0.01130465
  eigenvalues    EBANDS =       -35.73410857
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14267207 eV

  energy without entropy =      -14.13136742  energy(sigma->0) =      -14.13890385
  exchange ACFDT corr.  =        -0.01161171  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7254: real time      0.7318
    SETDIJ:  cpu time      1.2458: real time      1.2512
    TRIAL :  cpu time     41.0677: real time     41.4346
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.1025: real time      0.1037
    --------------------------------------------
      LOOP:  cpu time     43.1432: real time     43.5231

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6764149E-04  (-0.5728158E-04)
 number of electron      15.0000000 magnetization      -0.0003367
 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   =      -704.36535690
  -exchange      EXHF   =        33.35943131
  -V(xc)+E(xc)   XCENC  =       -83.53923489
  PAW double counting   =    105112.25339057  -105011.30483180
  entropy T*S    EENTRO =        -0.01126965
  eigenvalues    EBANDS =       -35.73366251
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14273971 eV

  energy without entropy =      -14.13147006  energy(sigma->0) =      -14.13898316
  exchange ACFDT corr.  =        -0.01156215  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7238: real time      0.7304
    SETDIJ:  cpu time      1.2471: real time      1.2527
    TRIAL :  cpu time     41.2182: real time     41.5871
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1019: real time      0.1030
    --------------------------------------------
      LOOP:  cpu time     43.2929: real time     43.6752

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5439161E-04  (-0.4356869E-04)
 number of electron      15.0000000 magnetization      -0.0003482
 augmentation part       -0.0017736 magnetization      -0.0000137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.36626800
  -exchange      EXHF   =        33.35964979
  -V(xc)+E(xc)   XCENC  =       -83.53929253
  PAW double counting   =    104767.24612104  -104666.29753545
  entropy T*S    EENTRO =        -0.01123673
  eigenvalues    EBANDS =       -35.73302845
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14279410 eV

  energy without entropy =      -14.13155737  energy(sigma->0) =      -14.13904853
  exchange ACFDT corr.  =        -0.01151625  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7247: real time      0.7311
    SETDIJ:  cpu time      1.2468: real time      1.2523
    TRIAL :  cpu time     41.1495: real time     41.5158
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1021: real time      0.1034
    --------------------------------------------
      LOOP:  cpu time     43.2248: real time     43.6042

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4168320E-04  (-0.3241226E-04)
 number of electron      15.0000000 magnetization      -0.0003593
 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   =      -704.36741887
  -exchange      EXHF   =        33.35983957
  -V(xc)+E(xc)   XCENC  =       -83.53934199
  PAW double counting   =    104427.33304753  -104326.38439759
  entropy T*S    EENTRO =        -0.01120584
  eigenvalues    EBANDS =       -35.73215686
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14283579 eV

  energy without entropy =      -14.13162994  energy(sigma->0) =      -14.13910050
  exchange ACFDT corr.  =        -0.01147379  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7250: real time      0.7313
    SETDIJ:  cpu time      1.2465: real time      1.2518
    TRIAL :  cpu time     40.8859: real time     41.2449
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.1024: real time      0.1037
    --------------------------------------------
      LOOP:  cpu time     42.9615: real time     43.3335

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3129258E-04  (-0.2416147E-04)
 number of electron      15.0000000 magnetization      -0.0003700
 augmentation part       -0.0020473 magnetization      -0.0000117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.36852099
  -exchange      EXHF   =        33.36000541
  -V(xc)+E(xc)   XCENC  =       -83.53938062
  PAW double counting   =    104139.25962469  -104038.31102944
  entropy T*S    EENTRO =        -0.01117692
  eigenvalues    EBANDS =       -35.73118944
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14286708 eV

  energy without entropy =      -14.13169015  energy(sigma->0) =      -14.13914144
  exchange ACFDT corr.  =        -0.01143454  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7249: real time      0.7313
    SETDIJ:  cpu time      1.2459: real time      1.2512
    TRIAL :  cpu time     41.0442: real time     41.4096
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1022: real time      0.1034
    --------------------------------------------
      LOOP:  cpu time     43.1189: real time     43.4973

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2349926E-04  (-0.1831527E-04)
 number of electron      15.0000000 magnetization      -0.0003800
 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   =      -704.36935383
  -exchange      EXHF   =        33.36015131
  -V(xc)+E(xc)   XCENC  =       -83.53941108
  PAW double counting   =    103916.73770539  -103815.78915237
  entropy T*S    EENTRO =        -0.01114990
  eigenvalues    EBANDS =       -35.73048224
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14289058 eV

  energy without entropy =      -14.13174068  energy(sigma->0) =      -14.13917395
  exchange ACFDT corr.  =        -0.01139838  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7243: real time      0.7307
    SETDIJ:  cpu time      1.2460: real time      1.2514
    TRIAL :  cpu time     40.7870: real time     41.1440
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1022: real time      0.1035
    --------------------------------------------
      LOOP:  cpu time     42.8614: real time     43.2314

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1790038E-04  (-0.1416820E-04)
 number of electron      15.0000000 magnetization      -0.0003894
 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   =      -704.36994535
  -exchange      EXHF   =        33.36027977
  -V(xc)+E(xc)   XCENC  =       -83.53943885
  PAW double counting   =    103756.44906831  -103655.50051348
  entropy T*S    EENTRO =        -0.01112470
  eigenvalues    EBANDS =       -35.73003813
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14290848 eV

  energy without entropy =      -14.13178378  energy(sigma->0) =      -14.13920024
  exchange ACFDT corr.  =        -0.01136484  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7256: real time      0.7318
    SETDIJ:  cpu time      1.2464: real time      1.2519
    TRIAL :  cpu time     41.2080: real time     41.5755
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.1037: real time      0.1049
    --------------------------------------------
      LOOP:  cpu time     43.2854: real time     43.6659

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1388729E-04  (-0.1117743E-04)
 number of electron      15.0000000 magnetization      -0.0003984
 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   =      -704.37047333
  -exchange      EXHF   =        33.36039245
  -V(xc)+E(xc)   XCENC  =       -83.53946740
  PAW double counting   =    103648.70811646  -103547.75958033
  entropy T*S    EENTRO =        -0.01110126
  eigenvalues    EBANDS =       -35.72961468
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14292237 eV

  energy without entropy =      -14.13182111  energy(sigma->0) =      -14.13922195
  exchange ACFDT corr.  =        -0.01133397  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7247: real time      0.7309
    SETDIJ:  cpu time      1.2444: real time      1.2500
    TRIAL :  cpu time     41.1423: real time     41.5061
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1030: real time      0.1042
    --------------------------------------------
      LOOP:  cpu time     43.2161: real time     43.5930

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1094141E-04  (-0.8926313E-05)
 number of electron      15.0000000 magnetization      -0.0004069
 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   =      -704.37101438
  -exchange      EXHF   =        33.36049078
  -V(xc)+E(xc)   XCENC  =       -83.53949721
  PAW double counting   =    103580.96191192  -103480.01339976
  entropy T*S    EENTRO =        -0.01107947
  eigenvalues    EBANDS =       -35.72915256
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14293331 eV

  energy without entropy =      -14.13185384  energy(sigma->0) =      -14.13924015
  exchange ACFDT corr.  =        -0.01130542  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7253: real time      0.7315
    SETDIJ:  cpu time      1.2468: real time      1.2523
    TRIAL :  cpu time     41.1743: real time     41.5375
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.9564: real time     41.3175
    CHARGE:  cpu time      0.1031: real time      0.1043
    --------------------------------------------
      LOOP:  cpu time     84.2079: real time     84.9452

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8701842E-05  (-0.7170516E-05)
 number of electron      15.0000000 magnetization      -0.0004149
 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   =      -704.37151782
  -exchange      EXHF   =        33.36065117
  -V(xc)+E(xc)   XCENC  =       -83.53952705
  PAW double counting   =    103541.60661196  -103440.65813347
  entropy T*S    EENTRO =        -0.01105923
  eigenvalues    EBANDS =       -35.72870172
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14294201 eV

  energy without entropy =      -14.13188278  energy(sigma->0) =      -14.13925560
  exchange ACFDT corr.  =        -0.01127910  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   2.2236


 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:         3.3889941559

 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      11.9763      0.00000
     13      12.1271      0.00000
     14      16.3055      0.00000
     15      16.4503      0.00000
     16      16.5053      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       9.6851      0.00000
     13      10.2911      0.00000
     14      11.3886      0.00000
     15      12.4310      0.00000
     16      12.7614      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      -5.8858      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       9.6852      0.00000
     13      10.2371      0.00000
     14      11.4732      0.00000
     15      12.7670      0.00000
     16      12.8601      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       9.6856      0.00000
     13      10.2240      0.00000
     14      11.3846      0.00000
     15      12.5909      0.00000
     16      12.7269      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      0.25477
      9       4.7717     -0.00000
     10       5.1446     -0.00000
     11       6.5508     -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      0.25462
      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      0.25453
      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      0.47489
     10       3.5467      0.01391
     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      0.47485
     10       3.5469      0.01365
     11       5.7166     -0.00000
     12       6.0581     -0.00000
     13       8.5177      0.00000
     14       8.8822      0.00000
     15      10.6176      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       1.4152      1.00000
      9       3.3926      0.47479
     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      -4.1859      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       7.1812     -0.00000
     11       7.3239     -0.00000
     12       7.4252     -0.00000
     13       7.7116     -0.00000
     14       8.5601      0.00000
     15       9.3414      0.00000
     16       9.6251      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       9.6822      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       4.8845     -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:         3.3889941559

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9295      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      12.0182      0.00000
     13      12.0837      0.00000
     14      16.1229      0.00000
     15      16.5989      0.00000
     16      16.7861      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       9.6839      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      12.5037      0.00000
     16      12.7960      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      12.3796      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      0.25631
      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      0.25689
      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      0.25734
      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      -2.5069      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      0.47335
     10       3.5467      0.01386
     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      0.47633
     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      0.47618
     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      10.6104      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      -7.5392      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       6.0075     -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       8.6170      0.00000
     15       9.0197      0.00000
     16       9.7966      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       8.4404      0.00000
     15       9.6187      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      -7.5392      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       6.0074     -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       4.3142     -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     33.2653: real time     33.5224
    FORNL :  cpu time      0.3785: real time      0.3839
    FORCOR:  cpu time      1.9718: real time      1.9834
    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 0.637E-04 0.183E+03   0.436E-13 0.276E-13 -.182E+03   0.677E-03 0.139E-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 0.595E-04   -.135E-12 -.815E-13 0.581E-11   0.670E-03 -.447E-03 -.689E-04
   -.426E-03 0.192E-03 -.905E+02   0.132E-12 0.810E-13 0.913E+02   0.484E-03 -.269E-03 -.726E+00
   0.582E-03 -.412E-04 -.183E+03   -.476E-13 -.263E-13 0.182E+03   -.637E-03 -.454E-05 0.125E+01
 -----------------------------------------------------------------------------------------------
   -.568E-03 -.287E-03 -.107E-02   -.971E-14 0.313E-14 -.568E-13   0.707E-03 0.107E-03 0.916E-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     -0.116383
      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      1.9724: real time      1.9846


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


 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      1.2338: real time      1.4940
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0227: real time      0.0228
    POTLOK:  cpu time      1.9752: real time      1.9876
    EDDIAG:  cpu time     40.8246: real time     41.1796
    CHARGE:  cpu time      0.1149: real time      0.1162
 writing wavefunctions
     LOOP+:  cpu time   1328.8903: real time   1341.1692


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


    POTLOK:  cpu time      0.7259: real time      0.7320
    SETDIJ:  cpu time      1.2471: real time      1.2530
    TRIAL :  cpu time     41.1607: real time     41.5164
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1149: real time      0.1162
    --------------------------------------------
      LOOP:  cpu time     43.2531: real time     43.6225

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6321818E-05  (-0.4286173E-03)
 number of electron      15.0000000 magnetization      -0.0004608
 augmentation part       -0.0023747 magnetization      -0.0000081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.87917956
  -Hartree energ DENC   =      -703.79998098
  -exchange      EXHF   =        33.36014628
  -V(xc)+E(xc)   XCENC  =       -83.53997844
  PAW double counting   =    103536.99735198  -103436.04902892
  entropy T*S    EENTRO =        -0.01096585
  eigenvalues    EBANDS =       -35.56103380
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14293963 eV

  energy without entropy =      -14.13197378  energy(sigma->0) =      -14.13928435
  exchange ACFDT corr.  =        -0.01117328  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7237: real time      0.7302
    SETDIJ:  cpu time      1.2472: real time      1.2526
    TRIAL :  cpu time     41.2067: real time     41.5641
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1143: real time      0.1156
    --------------------------------------------
      LOOP:  cpu time     43.2938: real time     43.6643

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2299180E-03  (-0.2854148E-03)
 number of electron      15.0000000 magnetization      -0.0004642
 augmentation part       -0.0023790 magnetization      -0.0000072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.87917956
  -Hartree energ DENC   =      -703.62178840
  -exchange      EXHF   =        33.35974736
  -V(xc)+E(xc)   XCENC  =       -83.54013767
  PAW double counting   =    103532.21665483  -103431.26831004
  entropy T*S    EENTRO =        -0.01096076
  eigenvalues    EBANDS =       -35.73893360
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14316955 eV

  energy without entropy =      -14.13220879  energy(sigma->0) =      -14.13951596
  exchange ACFDT corr.  =        -0.01116064  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7238: real time      0.7303
    SETDIJ:  cpu time      1.2463: real time      1.2517
    TRIAL :  cpu time     40.9812: real time     41.3376
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1149: real time      0.1163
    --------------------------------------------
      LOOP:  cpu time     43.0681: real time     43.4378

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2011425E-03  (-0.1358197E-03)
 number of electron      15.0000000 magnetization      -0.0004681
 augmentation part       -0.0023835 magnetization      -0.0000064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.87917956
  -Hartree energ DENC   =      -703.55615322
  -exchange      EXHF   =        33.35960555
  -V(xc)+E(xc)   XCENC  =       -83.54019211
  PAW double counting   =    103526.45821970  -103425.50989184
  entropy T*S    EENTRO =        -0.01096653
  eigenvalues    EBANDS =       -35.80456182
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14337069 eV

  energy without entropy =      -14.13240416  energy(sigma->0) =      -14.13971518
  exchange ACFDT corr.  =        -0.01115733  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7251: real time      0.7311
    SETDIJ:  cpu time      1.2458: real time      1.2516
    TRIAL :  cpu time     41.1884: real time     41.5457
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1146: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     43.2756: real time     43.6461

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9084893E-04  (-0.9318847E-04)
 number of electron      15.0000000 magnetization      -0.0004718
 augmentation part       -0.0023862 magnetization      -0.0000058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.87917956
  -Hartree energ DENC   =      -703.63299160
  -exchange      EXHF   =        33.35976971
  -V(xc)+E(xc)   XCENC  =       -83.54012501
  PAW double counting   =    103521.95792942  -103421.00962621
  entropy T*S    EENTRO =        -0.01097091
  eigenvalues    EBANDS =       -35.72801513
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14346154 eV

  energy without entropy =      -14.13249063  energy(sigma->0) =      -14.13980457
  exchange ACFDT corr.  =        -0.01116455  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7246: real time      0.7306
    SETDIJ:  cpu time      1.2458: real time      1.2516
    TRIAL :  cpu time     41.0390: real time     41.3963
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1147: real time      0.1160
    --------------------------------------------
      LOOP:  cpu time     43.1259: real time     43.4964

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5343377E-04  (-0.3302147E-04)
 number of electron      15.0000000 magnetization      -0.0004754
 augmentation part       -0.0023871 magnetization      -0.0000051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.87917956
  -Hartree energ DENC   =      -703.70642743
  -exchange      EXHF   =        33.35987684
  -V(xc)+E(xc)   XCENC  =       -83.54007745
  PAW double counting   =    103520.47454642  -103419.52622986
  entropy T*S    EENTRO =        -0.01096724
  eigenvalues    EBANDS =       -35.65479640
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14351497 eV

  energy without entropy =      -14.13254773  energy(sigma->0) =      -14.13985922
  exchange ACFDT corr.  =        -0.01116877  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7240: real time      0.7305
    SETDIJ:  cpu time      1.2468: real time      1.2521
    TRIAL :  cpu time     40.9184: real time     41.2724
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1154: real time      0.1167
    --------------------------------------------
      LOOP:  cpu time     43.0063: real time     43.3735

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2531659E-04  (-0.2275807E-04)
 number of electron      15.0000000 magnetization      -0.0004790
 augmentation part       -0.0023871 magnetization      -0.0000044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.87917956
  -Hartree energ DENC   =      -703.69642163
  -exchange      EXHF   =        33.35976411
  -V(xc)+E(xc)   XCENC  =       -83.54011937
  PAW double counting   =    103521.61260285  -103420.66430240
  entropy T*S    EENTRO =        -0.01096018
  eigenvalues    EBANDS =       -35.66466042
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14354029 eV

  energy without entropy =      -14.13258011  energy(sigma->0) =      -14.13988690
  exchange ACFDT corr.  =        -0.01116326  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7243: real time      0.7308
    SETDIJ:  cpu time      1.2479: real time      1.2534
    TRIAL :  cpu time     40.7585: real time     41.1120
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1145: real time      0.1158
    --------------------------------------------
      LOOP:  cpu time     42.8470: real time     43.2138

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1329271E-04  (-0.1229036E-04)
 number of electron      15.0000000 magnetization      -0.0004827
 augmentation part       -0.0023869 magnetization      -0.0000037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.87917956
  -Hartree energ DENC   =      -703.64917299
  -exchange      EXHF   =        33.35958380
  -V(xc)+E(xc)   XCENC  =       -83.54019115
  PAW double counting   =    103523.80198831  -103422.85367708
  entropy T*S    EENTRO =        -0.01095583
  eigenvalues    EBANDS =       -35.71168810
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14355358 eV

  energy without entropy =      -14.13259775  energy(sigma->0) =      -14.13990164
  exchange ACFDT corr.  =        -0.01115401  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7241: real time      0.7303
    SETDIJ:  cpu time      1.2463: real time      1.2516
    TRIAL :  cpu time     40.9045: real time     41.2591
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.8893: real time     41.2427
    CHARGE:  cpu time      0.1145: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     83.8806: real time     84.6015

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8567396E-05  (-0.6071636E-05)
 number of electron      15.0000000 magnetization      -0.0004865
 augmentation part       -0.0023866 magnetization      -0.0000031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.87917956
  -Hartree energ DENC   =      -703.62944451
  -exchange      EXHF   =        33.35955209
  -V(xc)+E(xc)   XCENC  =       -83.54022198
  PAW double counting   =    103525.79297454  -103424.84465146
  entropy T*S    EENTRO =        -0.01095468
  eigenvalues    EBANDS =       -35.73133881
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14356215 eV

  energy without entropy =      -14.13260746  energy(sigma->0) =      -14.13991059
  exchange ACFDT corr.  =        -0.01114823  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9699


 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:         3.3871176152

 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      16.3385      0.00000
     16      16.7782      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      12.5179      0.00000
     16      12.7831      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      11.4039      0.00000
     15      12.7245      0.00000
     16      12.9637      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      0.25330
      9       4.7693     -0.00000
     10       5.1404     -0.00000
     11       6.5547     -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      0.25321
      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      0.25315
      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       0.6786      1.00000
      8       1.4183      1.00000
      9       3.3906      0.48033
     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       3.3906      0.48044
     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      0.48041
     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       8.4132     -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       8.7977      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       2.5558      1.00000
      9       4.1063     -0.00000
     10       4.3172     -0.00000
     11       4.8874     -0.00000
     12       5.6998     -0.00000
     13       6.6162     -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       8.8875      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       2.5558      1.00000
      9       4.1063     -0.00000
     10       4.3172     -0.00000
     11       4.8874     -0.00000
     12       5.6998     -0.00000
     13       6.6175     -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       5.9977     -0.00000
     15       6.0302     -0.00000
     16       8.0856     -0.00000
 Fermi energy:         3.3871176152

 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       1.6143      1.00000
      7       2.4838      1.00000
      8       3.4466      0.25505
      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      0.25544
      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      0.25568
      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       1.4180      1.00000
      9       3.3903      0.48073
     10       3.5447      0.01077
     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      0.48214
     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      0.48209
     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       7.5982     -0.00000
     14       8.3800     -0.00000
     15       8.9833      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       9.4286      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       9.2134      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      -4.1870      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       6.6168     -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       4.1375     -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
 -0.011   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      0.0018
    FORHF :  cpu time     33.7323: real time     33.9912
    FORNL :  cpu time      0.3812: real time      0.3867
    FORCOR:  cpu time      1.9709: real time      1.9828
    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 -.107E-05 0.183E+03   0.439E-13 0.277E-13 -.182E+03   0.119E-03 0.255E-05 -.125E+01
   0.545E-04 -.692E-04 0.904E+02   0.637E-15 0.248E-14 -.913E+02   -.649E-04 0.774E-04 0.729E+00
   0.443E-04 0.764E-04 -.708E-01   -.139E-12 -.803E-13 0.691E-01   -.345E-04 -.894E-04 0.228E-01
   -.125E-03 0.279E-04 -.903E+02   0.130E-12 0.810E-13 0.911E+02   0.150E-03 -.388E-04 -.778E+00
   0.992E-04 -.886E-04 -.183E+03   -.451E-13 -.277E-13 0.182E+03   -.106E-03 0.950E-04 0.127E+01
 -----------------------------------------------------------------------------------------------
   -.451E-04 -.574E-04 0.166E-01   -.971E-14 0.313E-14 0.568E-13   0.646E-04 0.467E-04 -.109E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000002      0.000003     -0.027363
      0.00000      0.00000      2.33311        -0.000014      0.000009     -0.114146
      1.42873      0.82488      4.66622         0.000006     -0.000010      0.019552
      2.85746      1.64976      7.00494         0.000019     -0.000009      0.082771
      0.00000      0.00000      9.33366        -0.000009      0.000006      0.039185
 -----------------------------------------------------------------------------------
    total drift:                                0.000022     -0.000009      0.004685


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.14356215 eV

  energy  without entropy=      -14.13260746  energy(sigma->0) =      -14.13991059
 
 d Force = 0.6009704E-03[ 0.514E-03, 0.688E-03]  d Energy = 0.6201399E-03-0.192E-04
 d Force = 0.7382653E+00[ 0.738E+00, 0.739E+00]  d Ewald  = 0.7382653E+00-0.427E-07


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


    POTLOK:  cpu time      1.9741: real time      1.9856


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.423E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.1070
 eigenvalue spectrum of G is  2.1070


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


    WAVPRE:  cpu time      0.0060: real time      0.0686
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0227: real time      0.0228
    POTLOK:  cpu time      1.9743: real time      1.9868
    EDDIAG:  cpu time     40.7217: real time     41.0741
    CHARGE:  cpu time      0.1150: real time      0.1162
 writing wavefunctions
     LOOP+:  cpu time    466.9016: real time    471.1259


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


    POTLOK:  cpu time      0.7258: real time      0.7317
    SETDIJ:  cpu time      1.2463: real time      1.2520
    TRIAL :  cpu time     40.4045: real time     40.7558
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1150: real time      0.1163
    --------------------------------------------
      LOOP:  cpu time     42.4960: real time     42.8607

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1074430E-02  (-0.2403122E-02)
 number of electron      15.0000000 magnetization      -0.0005058
 augmentation part       -0.0024690 magnetization      -0.0000030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.38994852
  -Hartree energ DENC   =      -702.57062774
  -exchange      EXHF   =        33.35701139
  -V(xc)+E(xc)   XCENC  =       -83.54107240
  PAW double counting   =    103468.57891534  -103367.63039003
  entropy T*S    EENTRO =        -0.01093024
  eigenvalues    EBANDS =       -35.29669192
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14247915 eV

  energy without entropy =      -14.13154891  energy(sigma->0) =      -14.13883574
  exchange ACFDT corr.  =        -0.01114994  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7299
    SETDIJ:  cpu time      1.2478: real time      1.2535
    TRIAL :  cpu time     40.6250: real time     40.9757
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1155: real time      0.1169
    --------------------------------------------
      LOOP:  cpu time     42.7138: real time     43.0776

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5113213E-03  (-0.1326009E-02)
 number of electron      15.0000000 magnetization      -0.0005078
 augmentation part       -0.0024670 magnetization      -0.0000025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.38994852
  -Hartree energ DENC   =      -702.17680152
  -exchange      EXHF   =        33.35576942
  -V(xc)+E(xc)   XCENC  =       -83.54154141
  PAW double counting   =    103463.56043415  -103362.61192321
  entropy T*S    EENTRO =        -0.01091998
  eigenvalues    EBANDS =       -35.68933042
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14299047 eV

  energy without entropy =      -14.13207049  energy(sigma->0) =      -14.13935048
  exchange ACFDT corr.  =        -0.01112277  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7300
    SETDIJ:  cpu time      1.2445: real time      1.2504
    TRIAL :  cpu time     41.2085: real time     41.5677
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1151: real time      0.1164
    --------------------------------------------
      LOOP:  cpu time     43.2939: real time     43.6662

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8046305E-03  (-0.3728605E-03)
 number of electron      15.0000000 magnetization      -0.0005109
 augmentation part       -0.0024640 magnetization      -0.0000021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.38994852
  -Hartree energ DENC   =      -702.00294626
  -exchange      EXHF   =        33.35500289
  -V(xc)+E(xc)   XCENC  =       -83.54181545
  PAW double counting   =    103461.91656579  -103360.96803737
  entropy T*S    EENTRO =        -0.01093584
  eigenvalues    EBANDS =       -35.86297749
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14379510 eV

  energy without entropy =      -14.13285926  energy(sigma->0) =      -14.14014982
  exchange ACFDT corr.  =        -0.01111239  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7229: real time      0.7295
    SETDIJ:  cpu time      1.2465: real time      1.2519
    TRIAL :  cpu time     41.2203: real time     41.5796
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1147: real time      0.1160
    --------------------------------------------
      LOOP:  cpu time     43.3064: real time     43.6790

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1585299E-03  (-0.5450129E-03)
 number of electron      15.0000000 magnetization      -0.0005145
 augmentation part       -0.0024600 magnetization      -0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.38994852
  -Hartree energ DENC   =      -702.13336740
  -exchange      EXHF   =        33.35504073
  -V(xc)+E(xc)   XCENC  =       -83.54176544
  PAW double counting   =    103464.39494671  -103363.44638445
  entropy T*S    EENTRO =        -0.01095381
  eigenvalues    EBANDS =       -35.73282069
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14395363 eV

  energy without entropy =      -14.13299982  energy(sigma->0) =      -14.14030236
  exchange ACFDT corr.  =        -0.01112959  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7240: real time      0.7302
    SETDIJ:  cpu time      1.2459: real time      1.2513
    TRIAL :  cpu time     40.9943: real time     41.3515
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1147: real time      0.1160
    --------------------------------------------
      LOOP:  cpu time     43.0805: real time     43.4506

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2247005E-03  (-0.1043384E-03)
 number of electron      15.0000000 magnetization      -0.0005181
 augmentation part       -0.0024560 magnetization      -0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.38994852
  -Hartree energ DENC   =      -702.27850081
  -exchange      EXHF   =        33.35522058
  -V(xc)+E(xc)   XCENC  =       -83.54166969
  PAW double counting   =    103471.04318450  -103370.09463517
  entropy T*S    EENTRO =        -0.01095641
  eigenvalues    EBANDS =       -35.58815669
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14417833 eV

  energy without entropy =      -14.13322192  energy(sigma->0) =      -14.14052620
  exchange ACFDT corr.  =        -0.01114835  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7238: real time      0.7299
    SETDIJ:  cpu time      1.2480: real time      1.2539
    TRIAL :  cpu time     40.9875: real time     41.3437
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1149: real time      0.1162
    --------------------------------------------
      LOOP:  cpu time     43.0759: real time     43.4453

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8169701E-04  (-0.9726796E-04)
 number of electron      15.0000000 magnetization      -0.0005217
 augmentation part       -0.0024523 magnetization      -0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.38994852
  -Hartree energ DENC   =      -702.26963721
  -exchange      EXHF   =        33.35512187
  -V(xc)+E(xc)   XCENC  =       -83.54170192
  PAW double counting   =    103480.62052153  -103379.67201729
  entropy T*S    EENTRO =        -0.01095193
  eigenvalues    EBANDS =       -35.59692335
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14426003 eV

  energy without entropy =      -14.13330810  energy(sigma->0) =      -14.14060939
  exchange ACFDT corr.  =        -0.01114946  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7232: real time      0.7294
    SETDIJ:  cpu time      1.2471: real time      1.2524
    TRIAL :  cpu time     40.9392: real time     41.2951
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1144: real time      0.1157
    --------------------------------------------
      LOOP:  cpu time     43.0257: real time     43.3945

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2890470E-04  (-0.6384089E-04)
 number of electron      15.0000000 magnetization      -0.0005257
 augmentation part       -0.0024483 magnetization      -0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.38994852
  -Hartree energ DENC   =      -702.18786420
  -exchange      EXHF   =        33.35489649
  -V(xc)+E(xc)   XCENC  =       -83.54179187
  PAW double counting   =    103490.28788679  -103389.33937160
  entropy T*S    EENTRO =        -0.01095241
  eigenvalues    EBANDS =       -35.67842538
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14428893 eV

  energy without entropy =      -14.13333652  energy(sigma->0) =      -14.14063813
  exchange ACFDT corr.  =        -0.01114284  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7242: real time      0.7303
    SETDIJ:  cpu time      1.2478: real time      1.2542
    TRIAL :  cpu time     41.2250: real time     41.5864
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1149: real time      0.1162
    --------------------------------------------
      LOOP:  cpu time     43.3137: real time     43.6889

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3682351E-04  (-0.1558466E-04)
 number of electron      15.0000000 magnetization      -0.0005297
 augmentation part       -0.0024441 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.38994852
  -Hartree energ DENC   =      -702.15586694
  -exchange      EXHF   =        33.35482137
  -V(xc)+E(xc)   XCENC  =       -83.54182064
  PAW double counting   =    103499.04136894  -103398.09285665
  entropy T*S    EENTRO =        -0.01095777
  eigenvalues    EBANDS =       -35.71035220
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14432576 eV

  energy without entropy =      -14.13336799  energy(sigma->0) =      -14.14067317
  exchange ACFDT corr.  =        -0.01114219  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7233: real time      0.7296
    SETDIJ:  cpu time      1.2430: real time      1.2483
    TRIAL :  cpu time     41.1422: real time     41.5015
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1149: real time      0.1161
    --------------------------------------------
      LOOP:  cpu time     43.2251: real time     43.5973

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1007058E-04  (-0.2283339E-04)
 number of electron      15.0000000 magnetization      -0.0005339
 augmentation part       -0.0024401 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.38994852
  -Hartree energ DENC   =      -702.18349471
  -exchange      EXHF   =        33.35490185
  -V(xc)+E(xc)   XCENC  =       -83.54178752
  PAW double counting   =    103506.96181274  -103406.01330367
  entropy T*S    EENTRO =        -0.01096274
  eigenvalues    EBANDS =       -35.68283951
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14433583 eV

  energy without entropy =      -14.13337309  energy(sigma->0) =      -14.14068158
  exchange ACFDT corr.  =        -0.01114724  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7236: real time      0.7297
    SETDIJ:  cpu time      1.2464: real time      1.2521
    TRIAL :  cpu time     41.0986: real time     41.4583
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1145: real time      0.1157
    --------------------------------------------
      LOOP:  cpu time     43.1848: real time     43.5577

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1038262E-04  (-0.7081243E-05)
 number of electron      15.0000000 magnetization      -0.0005381
 augmentation part       -0.0024365 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.38994852
  -Hartree energ DENC   =      -702.21219933
  -exchange      EXHF   =        33.35497800
  -V(xc)+E(xc)   XCENC  =       -83.54175748
  PAW double counting   =    103514.06227627  -103413.11378324
  entropy T*S    EENTRO =        -0.01096517
  eigenvalues    EBANDS =       -35.65423046
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14434621 eV

  energy without entropy =      -14.13338105  energy(sigma->0) =      -14.14069116
  exchange ACFDT corr.  =        -0.01115206  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7236: real time      0.7298
    SETDIJ:  cpu time      1.2468: real time      1.2525
    TRIAL :  cpu time     41.2017: real time     41.5587
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.9505: real time     41.3039
    CHARGE:  cpu time      0.1143: real time      0.1156
    --------------------------------------------
      LOOP:  cpu time     84.2389: real time     84.9625

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5616021E-05  (-0.4343457E-05)
 number of electron      15.0000000 magnetization      -0.0005422
 augmentation part       -0.0024333 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.38994852
  -Hartree energ DENC   =      -702.21094844
  -exchange      EXHF   =        33.35492240
  -V(xc)+E(xc)   XCENC  =       -83.54176050
  PAW double counting   =    103520.06156676  -103419.11306170
  entropy T*S    EENTRO =        -0.01096611
  eigenvalues    EBANDS =       -35.65548594
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14435183 eV

  energy without entropy =      -14.13338572  energy(sigma->0) =      -14.14069646
  exchange ACFDT corr.  =        -0.01115418  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9749


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7868       2 -69.8630       3 -69.6727       4 -69.8734       5 -69.7971
 
 
 
 E-fermi :   3.3848     XC(G=0):  -5.1137     alpha+bet : -8.9779

 Fermi energy:         3.3848055197

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9109      1.00000
      2     -10.0520      1.00000
      3      -8.6084      1.00000
      4      -6.7239      1.00000
      5      -4.3191      1.00000
      6      -1.5582      1.00000
      7       1.6127      1.00000
      8       4.6707     -0.00000
      9       5.4101     -0.00000
     10       7.9322     -0.00000
     11       8.0054     -0.00000
     12      11.8988      0.00000
     13      12.1989      0.00000
     14      16.0626      0.00000
     15      16.3095      0.00000
     16      16.6688      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0773      1.00000
      2      -9.2163      1.00000
      3      -7.7698      1.00000
      4      -5.8738      1.00000
      5      -3.4544      1.00000
      6      -0.7112      1.00000
      7       2.4596      1.00000
      8       5.3856     -0.00000
      9       6.1031     -0.00000
     10       8.4816     -0.00000
     11       8.6390     -0.00000
     12       9.6926      0.00000
     13      10.2041      0.00000
     14      11.3722      0.00000
     15      12.5158      0.00000
     16      12.7830      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0773      1.00000
      2      -9.2163      1.00000
      3      -7.7698      1.00000
      4      -5.8738      1.00000
      5      -3.4544      1.00000
      6      -0.7112      1.00000
      7       2.4596      1.00000
      8       5.3856     -0.00000
      9       6.1031     -0.00000
     10       8.4816     -0.00000
     11       8.6390     -0.00000
     12       9.6926      0.00000
     13      10.2053      0.00000
     14      11.3847      0.00000
     15      12.7177      0.00000
     16      12.9485      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0773      1.00000
      2      -9.2163      1.00000
      3      -7.7698      1.00000
      4      -5.8738      1.00000
      5      -3.4544      1.00000
      6      -0.7112      1.00000
      7       2.4596      1.00000
      8       5.3856     -0.00000
      9       6.1031     -0.00000
     10       8.4816     -0.00000
     11       8.6390     -0.00000
     12       9.6926      0.00000
     13      10.2044      0.00000
     14      11.3724      0.00000
     15      12.5185      0.00000
     16      12.8232      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5737      1.00000
      2      -6.7048      1.00000
      3      -5.2517      1.00000
      4      -3.3279      1.00000
      5      -0.9144      1.00000
      6       1.6194      1.00000
      7       2.4962      1.00000
      8       3.4468      0.25278
      9       4.7698     -0.00000
     10       5.1375     -0.00000
     11       6.5631     -0.00000
     12       7.6970     -0.00000
     13       8.2115     -0.00000
     14       8.7214     -0.00000
     15      10.5363      0.00000
     16      10.8597      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5737      1.00000
      2      -6.7048      1.00000
      3      -5.2517      1.00000
      4      -3.3279      1.00000
      5      -0.9144      1.00000
      6       1.6194      1.00000
      7       2.4962      1.00000
      8       3.4468      0.25267
      9       4.7698     -0.00000
     10       5.1375     -0.00000
     11       6.5631     -0.00000
     12       7.6970     -0.00000
     13       8.2114     -0.00000
     14       8.7213     -0.00000
     15      10.5299      0.00000
     16      10.8509      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5737      1.00000
      2      -6.7048      1.00000
      3      -5.2517      1.00000
      4      -3.3279      1.00000
      5      -0.9144      1.00000
      6       1.6194      1.00000
      7       2.4962      1.00000
      8       3.4468      0.25261
      9       4.7698     -0.00000
     10       5.1375     -0.00000
     11       6.5631     -0.00000
     12       7.6970     -0.00000
     13       8.2114     -0.00000
     14       8.7213     -0.00000
     15      10.5431      0.00000
     16      10.8733      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3959      1.00000
      2      -3.3858      1.00000
      3      -2.5274      1.00000
      4      -2.5069      1.00000
      5      -1.3162      1.00000
      6      -0.9139      1.00000
      7       0.6868      1.00000
      8       1.4261      1.00000
      9       3.3896      0.48024
     10       3.5439      0.01141
     11       5.7207     -0.00000
     12       6.0596     -0.00000
     13       8.4076     -0.00000
     14       8.8896      0.00000
     15      10.5534      0.00000
     16      11.2504      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3959      1.00000
      2      -3.3858      1.00000
      3      -2.5274      1.00000
      4      -2.5069      1.00000
      5      -1.3162      1.00000
      6      -0.9139      1.00000
      7       0.6868      1.00000
      8       1.4261      1.00000
      9       3.3896      0.48026
     10       3.5439      0.01140
     11       5.7207     -0.00000
     12       6.0596     -0.00000
     13       8.4072     -0.00000
     14       8.8896      0.00000
     15      10.5746      0.00000
     16      11.3881      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3959      1.00000
      2      -3.3858      1.00000
      3      -2.5274      1.00000
      4      -2.5069      1.00000
      5      -1.3162      1.00000
      6      -0.9139      1.00000
      7       0.6868      1.00000
      8       1.4261      1.00000
      9       3.3896      0.48025
     10       3.5439      0.01139
     11       5.7207     -0.00000
     12       6.0596     -0.00000
     13       8.4073     -0.00000
     14       8.8899      0.00000
     15      10.5687      0.00000
     16      10.8887      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.4082      1.00000
      2      -7.5430      1.00000
      3      -6.0919      1.00000
      4      -4.1737      1.00000
      5      -1.7438      1.00000
      6       0.9575      1.00000
      7       3.9705     -0.00014
      8       6.0174     -0.00000
      9       6.4702     -0.00000
     10       7.1807     -0.00000
     11       7.3308     -0.00000
     12       7.4144     -0.00000
     13       7.5944     -0.00000
     14       8.3627     -0.00000
     15       8.7551     -0.00000
     16      10.0741      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4082      1.00000
      2      -7.5430      1.00000
      3      -6.0919      1.00000
      4      -4.1737      1.00000
      5      -1.7438      1.00000
      6       0.9575      1.00000
      7       3.9705     -0.00014
      8       6.0174     -0.00000
      9       6.4702     -0.00000
     10       7.1808     -0.00000
     11       7.3308     -0.00000
     12       7.4144     -0.00000
     13       7.5941     -0.00000
     14       8.3743     -0.00000
     15       8.7336     -0.00000
     16      10.0818      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.4082      1.00000
      2      -7.5430      1.00000
      3      -6.0919      1.00000
      4      -4.1737      1.00000
      5      -1.7438      1.00000
      6       0.9575      1.00000
      7       3.9705     -0.00014
      8       6.0174     -0.00000
      9       6.4702     -0.00000
     10       7.1808     -0.00000
     11       7.3308     -0.00000
     12       7.4144     -0.00000
     13       7.5942     -0.00000
     14       8.3687     -0.00000
     15       8.7401     -0.00000
     16      10.0814      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0555      1.00000
      2      -4.1865      1.00000
      3      -2.7457      1.00000
      4      -0.8547      1.00000
      5      -0.0614      1.00000
      6       0.6693      1.00000
      7       1.6899      1.00000
      8       2.5571      1.00000
      9       4.1108     -0.00000
     10       4.3254     -0.00000
     11       4.8992     -0.00000
     12       5.7000     -0.00000
     13       6.6149     -0.00000
     14       7.3846     -0.00000
     15       7.5291     -0.00000
     16       8.9108      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0555      1.00000
      2      -4.1865      1.00000
      3      -2.7457      1.00000
      4      -0.8547      1.00000
      5      -0.0614      1.00000
      6       0.6693      1.00000
      7       1.6899      1.00000
      8       2.5571      1.00000
      9       4.1108     -0.00000
     10       4.3254     -0.00000
     11       4.8992     -0.00000
     12       5.7000     -0.00000
     13       6.6148     -0.00000
     14       7.3849     -0.00000
     15       7.5295     -0.00000
     16       8.8966      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0555      1.00000
      2      -4.1865      1.00000
      3      -2.7457      1.00000
      4      -0.8547      1.00000
      5      -0.0614      1.00000
      6       0.6693      1.00000
      7       1.6899      1.00000
      8       2.5571      1.00000
      9       4.1109     -0.00000
     10       4.3254     -0.00000
     11       4.8992     -0.00000
     12       5.7000     -0.00000
     13       6.6150     -0.00000
     14       7.3847     -0.00000
     15       7.5294     -0.00000
     16       8.9300      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0555      1.00000
      2      -4.1865      1.00000
      3      -2.7457      1.00000
      4      -0.8547      1.00000
      5      -0.0614      1.00000
      6       0.6693      1.00000
      7       1.6899      1.00000
      8       2.5571      1.00000
      9       4.1108     -0.00000
     10       4.3254     -0.00000
     11       4.8993     -0.00000
     12       5.7000     -0.00000
     13       6.6155     -0.00000
     14       7.3846     -0.00000
     15       7.5301     -0.00000
     16       8.8763      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0555      1.00000
      2      -4.1865      1.00000
      3      -2.7457      1.00000
      4      -0.8547      1.00000
      5      -0.0614      1.00000
      6       0.6693      1.00000
      7       1.6899      1.00000
      8       2.5571      1.00000
      9       4.1108     -0.00000
     10       4.3254     -0.00000
     11       4.8992     -0.00000
     12       5.7000     -0.00000
     13       6.6148     -0.00000
     14       7.3844     -0.00000
     15       7.5299     -0.00000
     16       8.9191      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0555      1.00000
      2      -4.1865      1.00000
      3      -2.7457      1.00000
      4      -0.8547      1.00000
      5      -0.0614      1.00000
      6       0.6693      1.00000
      7       1.6899      1.00000
      8       2.5571      1.00000
      9       4.1108     -0.00000
     10       4.3254     -0.00000
     11       4.8992     -0.00000
     12       5.7000     -0.00000
     13       6.6148     -0.00000
     14       7.3852     -0.00000
     15       7.5301     -0.00000
     16       8.9412      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8544      1.00000
      2      -0.8476      1.00000
      3      -0.8206      1.00000
      4      -0.0595      1.00000
      5      -0.0084      1.00000
      6      -0.0055      1.00000
      7       1.0608      1.00000
      8       1.0688      1.00000
      9       1.7624      1.00000
     10       2.7058      1.00001
     11       4.1405     -0.00000
     12       4.1457     -0.00000
     13       5.9953     -0.00000
     14       5.9970     -0.00000
     15       6.0277     -0.00000
     16       8.0800     -0.00000
 Fermi energy:         3.3848055197

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9111      1.00000
      2     -10.0523      1.00000
      3      -8.6086      1.00000
      4      -6.7241      1.00000
      5      -4.3194      1.00000
      6      -1.5583      1.00000
      7       1.6125      1.00000
      8       4.6706     -0.00000
      9       5.4100     -0.00000
     10       7.9321     -0.00000
     11       8.0053     -0.00000
     12      11.8987      0.00000
     13      12.1987      0.00000
     14      16.0587      0.00000
     15      16.4172      0.00000
     16      16.9096      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0775      1.00000
      2      -9.2166      1.00000
      3      -7.7700      1.00000
      4      -5.8740      1.00000
      5      -3.4547      1.00000
      6      -0.7114      1.00000
      7       2.4594      1.00000
      8       5.3855     -0.00000
      9       6.1031     -0.00000
     10       8.4815     -0.00000
     11       8.6389     -0.00000
     12       9.6924      0.00000
     13      10.2039      0.00000
     14      11.3724      0.00000
     15      12.5216      0.00000
     16      12.8529      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0775      1.00000
      2      -9.2166      1.00000
      3      -7.7700      1.00000
      4      -5.8740      1.00000
      5      -3.4547      1.00000
      6      -0.7114      1.00000
      7       2.4594      1.00000
      8       5.3855     -0.00000
      9       6.1031     -0.00000
     10       8.4815     -0.00000
     11       8.6389     -0.00000
     12       9.6924      0.00000
     13      10.2036      0.00000
     14      11.3721      0.00000
     15      12.5241      0.00000
     16      12.8440      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0775      1.00000
      2      -9.2166      1.00000
      3      -7.7700      1.00000
      4      -5.8740      1.00000
      5      -3.4547      1.00000
      6      -0.7114      1.00000
      7       2.4594      1.00000
      8       5.3855     -0.00000
      9       6.1031     -0.00000
     10       8.4815     -0.00000
     11       8.6389     -0.00000
     12       9.6924      0.00000
     13      10.2036      0.00000
     14      11.3722      0.00000
     15      12.5257      0.00000
     16      12.8582      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5739      1.00000
      2      -6.7051      1.00000
      3      -5.2519      1.00000
      4      -3.3281      1.00000
      5      -0.9147      1.00000
      6       1.6192      1.00000
      7       2.4959      1.00000
      8       3.4463      0.25460
      9       4.7696     -0.00000
     10       5.1373     -0.00000
     11       6.5629     -0.00000
     12       7.6968     -0.00000
     13       8.2114     -0.00000
     14       8.7210     -0.00000
     15      10.5401      0.00000
     16      10.8682      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5739      1.00000
      2      -6.7051      1.00000
      3      -5.2519      1.00000
      4      -3.3281      1.00000
      5      -0.9148      1.00000
      6       1.6192      1.00000
      7       2.4959      1.00000
      8       3.4462      0.25478
      9       4.7695     -0.00000
     10       5.1373     -0.00000
     11       6.5629     -0.00000
     12       7.6968     -0.00000
     13       8.2114     -0.00000
     14       8.7211     -0.00000
     15      10.5329      0.00000
     16      10.8523      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5739      1.00000
      2      -6.7051      1.00000
      3      -5.2519      1.00000
      4      -3.3281      1.00000
      5      -0.9148      1.00000
      6       1.6192      1.00000
      7       2.4959      1.00000
      8       3.4462      0.25489
      9       4.7695     -0.00000
     10       5.1373     -0.00000
     11       6.5628     -0.00000
     12       7.6968     -0.00000
     13       8.2114     -0.00000
     14       8.7210     -0.00000
     15      10.5444      0.00000
     16      10.8690      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3962      1.00000
      2      -3.3860      1.00000
      3      -2.5279      1.00000
      4      -2.5073      1.00000
      5      -1.3165      1.00000
      6      -0.9141      1.00000
      7       0.6866      1.00000
      8       1.4258      1.00000
      9       3.3891      0.48198
     10       3.5436      0.01172
     11       5.7204     -0.00000
     12       6.0594     -0.00000
     13       8.4073     -0.00000
     14       8.8913      0.00000
     15      10.6072      0.00000
     16      11.3071      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3962      1.00000
      2      -3.3860      1.00000
      3      -2.5279      1.00000
      4      -2.5073      1.00000
      5      -1.3165      1.00000
      6      -0.9141      1.00000
      7       0.6866      1.00000
      8       1.4258      1.00000
      9       3.3890      0.48248
     10       3.5436      0.01171
     11       5.7204     -0.00000
     12       6.0594     -0.00000
     13       8.4071     -0.00000
     14       8.8902      0.00000
     15      10.5074      0.00000
     16      10.7036      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3962      1.00000
      2      -3.3860      1.00000
      3      -2.5279      1.00000
      4      -2.5073      1.00000
      5      -1.3165      1.00000
      6      -0.9141      1.00000
      7       0.6866      1.00000
      8       1.4257      1.00000
      9       3.3890      0.48247
     10       3.5436      0.01171
     11       5.7204     -0.00000
     12       6.0594     -0.00000
     13       8.4071     -0.00000
     14       8.8896      0.00000
     15      10.5631      0.00000
     16      10.7042      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.4084      1.00000
      2      -7.5434      1.00000
      3      -6.0921      1.00000
      4      -4.1739      1.00000
      5      -1.7441      1.00000
      6       0.9573      1.00000
      7       3.9703     -0.00014
      8       6.0172     -0.00000
      9       6.4700     -0.00000
     10       7.1804     -0.00000
     11       7.3306     -0.00000
     12       7.4140     -0.00000
     13       7.5941     -0.00000
     14       8.3650     -0.00000
     15       8.7369     -0.00000
     16      10.0960      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4084      1.00000
      2      -7.5434      1.00000
      3      -6.0921      1.00000
      4      -4.1739      1.00000
      5      -1.7441      1.00000
      6       0.9573      1.00000
      7       3.9703     -0.00014
      8       6.0172     -0.00000
      9       6.4700     -0.00000
     10       7.1804     -0.00000
     11       7.3306     -0.00000
     12       7.4140     -0.00000
     13       7.5941     -0.00000
     14       8.3643     -0.00000
     15       8.7606      0.00000
     16      10.0901      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.4084      1.00000
      2      -7.5434      1.00000
      3      -6.0921      1.00000
      4      -4.1739      1.00000
      5      -1.7441      1.00000
      6       0.9573      1.00000
      7       3.9703     -0.00014
      8       6.0172     -0.00000
      9       6.4700     -0.00000
     10       7.1804     -0.00000
     11       7.3306     -0.00000
     12       7.4140     -0.00000
     13       7.5941     -0.00000
     14       8.3555     -0.00000
     15       8.7335     -0.00000
     16      10.0804      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0557      1.00000
      2      -4.1869      1.00000
      3      -2.7459      1.00000
      4      -0.8549      1.00000
      5      -0.0616      1.00000
      6       0.6689      1.00000
      7       1.6896      1.00000
      8       2.5568      1.00000
      9       4.1106     -0.00000
     10       4.3252     -0.00000
     11       4.8990     -0.00000
     12       5.6997     -0.00000
     13       6.6145     -0.00000
     14       7.3841     -0.00000
     15       7.5302     -0.00000
     16       9.1803      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0557      1.00000
      2      -4.1869      1.00000
      3      -2.7459      1.00000
      4      -0.8549      1.00000
      5      -0.0616      1.00000
      6       0.6689      1.00000
      7       1.6896      1.00000
      8       2.5568      1.00000
      9       4.1106     -0.00000
     10       4.3252     -0.00000
     11       4.8990     -0.00000
     12       5.6997     -0.00000
     13       6.6145     -0.00000
     14       7.3841     -0.00000
     15       7.5326     -0.00000
     16       8.8906      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0557      1.00000
      2      -4.1869      1.00000
      3      -2.7459      1.00000
      4      -0.8549      1.00000
      5      -0.0616      1.00000
      6       0.6689      1.00000
      7       1.6896      1.00000
      8       2.5568      1.00000
      9       4.1106     -0.00000
     10       4.3252     -0.00000
     11       4.8991     -0.00000
     12       5.6997     -0.00000
     13       6.6145     -0.00000
     14       7.3842     -0.00000
     15       7.5300     -0.00000
     16       9.1233      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0557      1.00000
      2      -4.1869      1.00000
      3      -2.7459      1.00000
      4      -0.8549      1.00000
      5      -0.0616      1.00000
      6       0.6689      1.00000
      7       1.6896      1.00000
      8       2.5568      1.00000
      9       4.1106     -0.00000
     10       4.3252     -0.00000
     11       4.8990     -0.00000
     12       5.6997     -0.00000
     13       6.6146     -0.00000
     14       7.3842     -0.00000
     15       7.5281     -0.00000
     16       8.9231      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0557      1.00000
      2      -4.1869      1.00000
      3      -2.7459      1.00000
      4      -0.8549      1.00000
      5      -0.0616      1.00000
      6       0.6689      1.00000
      7       1.6896      1.00000
      8       2.5568      1.00000
      9       4.1106     -0.00000
     10       4.3252     -0.00000
     11       4.8990     -0.00000
     12       5.6997     -0.00000
     13       6.6145     -0.00000
     14       7.3846     -0.00000
     15       7.5293     -0.00000
     16       8.8690      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0557      1.00000
      2      -4.1869      1.00000
      3      -2.7459      1.00000
      4      -0.8549      1.00000
      5      -0.0616      1.00000
      6       0.6689      1.00000
      7       1.6896      1.00000
      8       2.5568      1.00000
      9       4.1106     -0.00000
     10       4.3252     -0.00000
     11       4.8990     -0.00000
     12       5.6997     -0.00000
     13       6.6146     -0.00000
     14       7.3843     -0.00000
     15       7.5291     -0.00000
     16       8.9225      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8546      1.00000
      2      -0.8479      1.00000
      3      -0.8208      1.00000
      4      -0.0598      1.00000
      5      -0.0087      1.00000
      6      -0.0059      1.00000
      7       1.0606      1.00000
      8       1.0686      1.00000
      9       1.7623      1.00000
     10       2.7057      1.00001
     11       4.1402     -0.00000
     12       4.1455     -0.00000
     13       5.9949     -0.00000
     14       5.9966     -0.00000
     15       6.0275     -0.00000
     16       8.0697     -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
117.077 -62.525  -0.000  -0.085   0.000   0.000  -0.023  -0.000
-62.525  33.392   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
 -0.085   0.036  -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   0.051  -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     33.6442: real time     33.9022
    FORNL :  cpu time      0.3792: real time      0.3846
    FORCOR:  cpu time      1.9710: real time      1.9826
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.237E-04 0.783E-05 0.183E+03   0.436E-13 0.275E-13 -.182E+03   0.231E-04 -.824E-05 -.126E+01
   0.318E-04 -.144E-04 0.903E+02   -.256E-15 0.754E-16 -.911E+02   -.333E-04 0.185E-04 0.738E+00
   0.178E-04 -.185E-05 -.120E+00   -.136E-12 -.748E-13 0.112E+00   -.155E-04 -.334E-05 0.414E-01
   -.427E-04 0.241E-04 -.899E+02   0.131E-12 0.766E-13 0.908E+02   0.588E-04 -.217E-04 -.832E+00
   0.635E-04 -.341E-04 -.183E+03   -.482E-13 -.262E-13 0.182E+03   -.683E-04 0.393E-04 0.129E+01
 -----------------------------------------------------------------------------------------------
   0.487E-04 -.194E-04 0.309E-01   -.971E-14 0.313E-14 0.000E+00   -.353E-04 0.245E-04 -.205E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000004     -0.000002     -0.024366
      0.00000      0.00000      2.33311        -0.000003      0.000003     -0.104275
      1.42873      0.82488      4.66820         0.000001     -0.000006      0.030340
      2.85746      1.64976      7.01336         0.000013      0.000002      0.048437
      0.00000      0.00000      9.33765        -0.000006      0.000003      0.049864
 -----------------------------------------------------------------------------------
    total drift:                                0.000013      0.000006      0.009258


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.14435183 eV

  energy  without entropy=      -14.13338572  energy(sigma->0) =      -14.14069646
 
 d Force = 0.7788746E-03[ 0.666E-03, 0.891E-03]  d Energy = 0.7896790E-03-0.108E-04
 d Force = 0.1489231E+01[ 0.149E+01, 0.149E+01]  d Ewald  = 0.1489231E+01-0.838E-07


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


    POTLOK:  cpu time      1.9733: real time      1.9853


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.278E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.3079
 eigenvalue spectrum of G is  3.3079


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


    WAVPRE:  cpu time      0.0061: real time      0.0565
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0227: real time      0.0228
    POTLOK:  cpu time      1.9739: real time      1.9862
    EDDIAG:  cpu time     40.5467: real time     40.9004
    CHARGE:  cpu time      0.1150: real time      0.1169
 writing wavefunctions
     LOOP+:  cpu time    595.8396: real time    601.1827


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


    POTLOK:  cpu time      0.7255: real time      0.7319
    SETDIJ:  cpu time      1.2437: real time      1.2491
    TRIAL :  cpu time     40.9998: real time     41.3573
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1150: real time      0.1164
    --------------------------------------------
      LOOP:  cpu time     43.0882: real time     43.4595

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1054584E-02  (-0.2881812E-02)
 number of electron      15.0000000 magnetization      -0.0005668
 augmentation part       -0.0025074 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.92575528
  -Hartree energ DENC   =      -701.11543441
  -exchange      EXHF   =        33.35142025
  -V(xc)+E(xc)   XCENC  =       -83.54300646
  PAW double counting   =    103483.33966174  -103382.39088622
  entropy T*S    EENTRO =        -0.01091959
  eigenvalues    EBANDS =       -35.28124114
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14329163 eV

  energy without entropy =      -14.13237204  energy(sigma->0) =      -14.13965176
  exchange ACFDT corr.  =        -0.01111089  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7236: real time      0.7296
    SETDIJ:  cpu time      1.2500: real time      1.2555
    TRIAL :  cpu time     40.9455: real time     41.2991
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1152: real time      0.1165
    --------------------------------------------
      LOOP:  cpu time     43.0360: real time     43.4025

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3725862E-03  (-0.1578592E-02)
 number of electron      15.0000000 magnetization      -0.0005687
 augmentation part       -0.0025040 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.92575528
  -Hartree energ DENC   =      -700.77404149
  -exchange      EXHF   =        33.35009986
  -V(xc)+E(xc)   XCENC  =       -83.54349420
  PAW double counting   =    103480.71785169  -103379.76904389
  entropy T*S    EENTRO =        -0.01090390
  eigenvalues    EBANDS =       -35.62125611
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14366421 eV

  energy without entropy =      -14.13276032  energy(sigma->0) =      -14.14002958
  exchange ACFDT corr.  =        -0.01108263  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7233: real time      0.7294
    SETDIJ:  cpu time      1.2471: real time      1.2526
    TRIAL :  cpu time     40.9002: real time     41.2528
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1150: real time      0.1163
    --------------------------------------------
      LOOP:  cpu time     42.9874: real time     43.3529

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8998989E-03  (-0.2796098E-03)
 number of electron      15.0000000 magnetization      -0.0005718
 augmentation part       -0.0025006 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.92575528
  -Hartree energ DENC   =      -700.60717665
  -exchange      EXHF   =        33.34911727
  -V(xc)+E(xc)   XCENC  =       -83.54384639
  PAW double counting   =    103483.88116373  -103382.93234845
  entropy T*S    EENTRO =        -0.01091215
  eigenvalues    EBANDS =       -35.78770925
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14456411 eV

  energy without entropy =      -14.13365197  energy(sigma->0) =      -14.14092673
  exchange ACFDT corr.  =        -0.01106402  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7296
    SETDIJ:  cpu time      1.2460: real time      1.2515
    TRIAL :  cpu time     41.0981: real time     41.4528
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1152: real time      0.1165
    --------------------------------------------
      LOOP:  cpu time     43.1846: real time     43.5522

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4181181E-04  (-0.6315256E-03)
 number of electron      15.0000000 magnetization      -0.0005758
 augmentation part       -0.0024982 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.92575528
  -Hartree energ DENC   =      -700.69851548
  -exchange      EXHF   =        33.34894164
  -V(xc)+E(xc)   XCENC  =       -83.54388313
  PAW double counting   =    103490.04415340  -103389.09537461
  entropy T*S    EENTRO =        -0.01092541
  eigenvalues    EBANDS =       -35.69615513
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14460592 eV

  energy without entropy =      -14.13368052  energy(sigma->0) =      -14.14096412
  exchange ACFDT corr.  =        -0.01107154  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7296
    SETDIJ:  cpu time      1.2473: real time      1.2526
    TRIAL :  cpu time     40.6702: real time     41.0257
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1148: real time      0.1162
    --------------------------------------------
      LOOP:  cpu time     42.7575: real time     43.1259

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2185019E-03  (-0.9231682E-04)
 number of electron      15.0000000 magnetization      -0.0005799
 augmentation part       -0.0024965 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.92575528
  -Hartree energ DENC   =      -700.81574659
  -exchange      EXHF   =        33.34909179
  -V(xc)+E(xc)   XCENC  =       -83.54381170
  PAW double counting   =    103497.75214680  -103396.80338340
  entropy T*S    EENTRO =        -0.01092599
  eigenvalues    EBANDS =       -35.57933545
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14482443 eV

  energy without entropy =      -14.13389843  energy(sigma->0) =      -14.14118243
  exchange ACFDT corr.  =        -0.01108491  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7295
    SETDIJ:  cpu time      1.2489: real time      1.2543
    TRIAL :  cpu time     40.9073: real time     41.2595
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1154: real time      0.1167
    --------------------------------------------
      LOOP:  cpu time     42.9972: real time     43.3621

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7054287E-04  (-0.9326796E-04)
 number of electron      15.0000000 magnetization      -0.0005841
 augmentation part       -0.0024945 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.92575528
  -Hartree energ DENC   =      -700.81610703
  -exchange      EXHF   =        33.34912882
  -V(xc)+E(xc)   XCENC  =       -83.54380450
  PAW double counting   =    103507.14888798  -103406.20015691
  entropy T*S    EENTRO =        -0.01092070
  eigenvalues    EBANDS =       -35.57905688
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14489497 eV

  energy without entropy =      -14.13397427  energy(sigma->0) =      -14.14125474
  exchange ACFDT corr.  =        -0.01108445  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7237: real time      0.7298
    SETDIJ:  cpu time      1.2433: real time      1.2487
    TRIAL :  cpu time     41.0084: real time     41.3633
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1147: real time      0.1160
    --------------------------------------------
      LOOP:  cpu time     43.0918: real time     43.4595

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1045443E-04  (-0.7337496E-04)
 number of electron      15.0000000 magnetization      -0.0005885
 augmentation part       -0.0024920 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.92575528
  -Hartree energ DENC   =      -700.75877353
  -exchange      EXHF   =        33.34906869
  -V(xc)+E(xc)   XCENC  =       -83.54384197
  PAW double counting   =    103516.69786452  -103415.74916011
  entropy T*S    EENTRO =        -0.01091981
  eigenvalues    EBANDS =       -35.63628186
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14490542 eV

  energy without entropy =      -14.13398562  energy(sigma->0) =      -14.14126549
  exchange ACFDT corr.  =        -0.01107760  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7244: real time      0.7303
    SETDIJ:  cpu time      1.2465: real time      1.2519
    TRIAL :  cpu time     41.2996: real time     41.6574
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1155: real time      0.1168
    --------------------------------------------
      LOOP:  cpu time     43.3878: real time     43.7583

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3771504E-04  (-0.9550946E-05)
 number of electron      15.0000000 magnetization      -0.0005929
 augmentation part       -0.0024888 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.92575528
  -Hartree energ DENC   =      -700.73834659
  -exchange      EXHF   =        33.34907901
  -V(xc)+E(xc)   XCENC  =       -83.54384480
  PAW double counting   =    103525.17347251  -103424.22477931
  entropy T*S    EENTRO =        -0.01092234
  eigenvalues    EBANDS =       -35.65674369
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14494314 eV

  energy without entropy =      -14.13402080  energy(sigma->0) =      -14.14130236
  exchange ACFDT corr.  =        -0.01107563  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7238: real time      0.7299
    SETDIJ:  cpu time      1.2469: real time      1.2523
    TRIAL :  cpu time     41.2469: real time     41.6074
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1150: real time      0.1163
    --------------------------------------------
      LOOP:  cpu time     43.3343: real time     43.7076

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4727786E-05  (-0.2472200E-04)
 number of electron      15.0000000 magnetization      -0.0005973
 augmentation part       -0.0024853 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.92575528
  -Hartree energ DENC   =      -700.76126941
  -exchange      EXHF   =        33.34916013
  -V(xc)+E(xc)   XCENC  =       -83.54381655
  PAW double counting   =    103533.36687329  -103432.41816978
  entropy T*S    EENTRO =        -0.01092413
  eigenvalues    EBANDS =       -35.63394273
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14494787 eV

  energy without entropy =      -14.13402374  energy(sigma->0) =      -14.14130649
  exchange ACFDT corr.  =        -0.01107737  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7245: real time      0.7306
    SETDIJ:  cpu time      1.2454: real time      1.2508
    TRIAL :  cpu time     41.1258: real time     41.4809
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.8369: real time     41.1910
    CHARGE:  cpu time      0.1146: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     84.0490: real time     84.7710

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8792456E-05  (-0.6885453E-05)
 number of electron      15.0000000 magnetization      -0.0006016
 augmentation part       -0.0024819 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.92575528
  -Hartree energ DENC   =      -700.78226378
  -exchange      EXHF   =        33.34918451
  -V(xc)+E(xc)   XCENC  =       -83.54380164
  PAW double counting   =    103541.10851233  -103440.15982531
  entropy T*S    EENTRO =        -0.01092406
  eigenvalues    EBANDS =       -35.61300083
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14495666 eV

  energy without entropy =      -14.13403260  energy(sigma->0) =      -14.14131530
  exchange ACFDT corr.  =        -0.01107835  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9986


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7785       2 -69.8574       3 -69.6691       4 -69.8785       5 -69.8031
 
 
 
 E-fermi :   3.3840     XC(G=0):  -5.1144     alpha+bet : -8.9779

 Fermi energy:         3.3840059385

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9023      1.00000
      2     -10.0512      1.00000
      3      -8.6062      1.00000
      4      -6.7197      1.00000
      5      -4.3219      1.00000
      6      -1.5574      1.00000
      7       1.6071      1.00000
      8       4.6682     -0.00000
      9       5.4080     -0.00000
     10       7.9309     -0.00000
     11       8.0031     -0.00000
     12      11.8980      0.00000
     13      12.1968      0.00000
     14      16.0660      0.00000
     15      16.2843      0.00000
     16      16.5770      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0687      1.00000
      2      -9.2155      1.00000
      3      -7.7676      1.00000
      4      -5.8696      1.00000
      5      -3.4573      1.00000
      6      -0.7104      1.00000
      7       2.4542      1.00000
      8       5.3832     -0.00000
      9       6.1011     -0.00000
     10       8.4818     -0.00000
     11       8.6373     -0.00000
     12       9.6988      0.00000
     13      10.2056      0.00000
     14      11.3740      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      -9.2155      1.00000
      3      -7.7676      1.00000
      4      -5.8696      1.00000
      5      -3.4573      1.00000
      6      -0.7104      1.00000
      7       2.4542      1.00000
      8       5.3832     -0.00000
      9       6.1011     -0.00000
     10       8.4818     -0.00000
     11       8.6373     -0.00000
     12       9.6988      0.00000
     13      10.2060      0.00000
     14      11.3779      0.00000
     15      12.7089      0.00000
     16      12.9304      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0687      1.00000
      2      -9.2155      1.00000
      3      -7.7676      1.00000
      4      -5.8696      1.00000
      5      -3.4573      1.00000
      6      -0.7104      1.00000
      7       2.4542      1.00000
      8       5.3832     -0.00000
      9       6.1011     -0.00000
     10       8.4818     -0.00000
     11       8.6373     -0.00000
     12       9.6988      0.00000
     13      10.2057      0.00000
     14      11.3741      0.00000
     15      12.5164      0.00000
     16      12.8183      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      -5.2495      1.00000
      4      -3.3236      1.00000
      5      -0.9173      1.00000
      6       1.6214      1.00000
      7       2.5036      1.00000
      8       3.4481      0.24580
      9       4.7710     -0.00000
     10       5.1331     -0.00000
     11       6.5674     -0.00000
     12       7.6947     -0.00000
     13       8.2093     -0.00000
     14       8.7186     -0.00000
     15      10.5331      0.00000
     16      10.8579      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      -5.2495      1.00000
      4      -3.3236      1.00000
      5      -0.9173      1.00000
      6       1.6214      1.00000
      7       2.5037      1.00000
      8       3.4481      0.24574
      9       4.7710     -0.00000
     10       5.1331     -0.00000
     11       6.5674     -0.00000
     12       7.6947     -0.00000
     13       8.2093     -0.00000
     14       8.7185     -0.00000
     15      10.5279      0.00000
     16      10.8483      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5649      1.00000
      2      -6.7039      1.00000
      3      -5.2495      1.00000
      4      -3.3236      1.00000
      5      -0.9173      1.00000
      6       1.6214      1.00000
      7       2.5037      1.00000
      8       3.4481      0.24567
      9       4.7710     -0.00000
     10       5.1331     -0.00000
     11       6.5674     -0.00000
     12       7.6947     -0.00000
     13       8.2093     -0.00000
     14       8.7185     -0.00000
     15      10.5375      0.00000
     16      10.8686      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3872      1.00000
      2      -3.3763      1.00000
      3      -2.5274      1.00000
      4      -2.5046      1.00000
      5      -1.3138      1.00000
      6      -0.9116      1.00000
      7       0.6912      1.00000
      8       1.4297      1.00000
      9       3.3863      0.49008
     10       3.5403      0.01514
     11       5.7218     -0.00000
     12       6.0594     -0.00000
     13       8.4014     -0.00000
     14       8.8861      0.00000
     15      10.5457      0.00000
     16      11.0762      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3872      1.00000
      2      -3.3763      1.00000
      3      -2.5274      1.00000
      4      -2.5046      1.00000
      5      -1.3138      1.00000
      6      -0.9116      1.00000
      7       0.6912      1.00000
      8       1.4297      1.00000
      9       3.3863      0.49009
     10       3.5403      0.01514
     11       5.7218     -0.00000
     12       6.0594     -0.00000
     13       8.4012     -0.00000
     14       8.8861      0.00000
     15      10.5590      0.00000
     16      11.3426      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3872      1.00000
      2      -3.3763      1.00000
      3      -2.5274      1.00000
      4      -2.5046      1.00000
      5      -1.3138      1.00000
      6      -0.9116      1.00000
      7       0.6912      1.00000
      8       1.4297      1.00000
      9       3.3863      0.49007
     10       3.5403      0.01514
     11       5.7218     -0.00000
     12       6.0594     -0.00000
     13       8.4012     -0.00000
     14       8.8862      0.00000
     15      10.5079      0.00000
     16      10.5086      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3995      1.00000
      2      -7.5422      1.00000
      3      -6.0898      1.00000
      4      -4.1694      1.00000
      5      -1.7467      1.00000
      6       0.9583      1.00000
      7       3.9667     -0.00015
      8       6.0221     -0.00000
      9       6.4765     -0.00000
     10       7.1830     -0.00000
     11       7.3335     -0.00000
     12       7.4135     -0.00000
     13       7.5926     -0.00000
     14       8.3593     -0.00000
     15       8.7459     -0.00000
     16      10.0734      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3995      1.00000
      2      -7.5422      1.00000
      3      -6.0898      1.00000
      4      -4.1694      1.00000
      5      -1.7467      1.00000
      6       0.9583      1.00000
      7       3.9667     -0.00015
      8       6.0221     -0.00000
      9       6.4765     -0.00000
     10       7.1830     -0.00000
     11       7.3335     -0.00000
     12       7.4135     -0.00000
     13       7.5925     -0.00000
     14       8.3628     -0.00000
     15       8.7365     -0.00000
     16      10.0779      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3995      1.00000
      2      -7.5422      1.00000
      3      -6.0898      1.00000
      4      -4.1694      1.00000
      5      -1.7467      1.00000
      6       0.9583      1.00000
      7       3.9667     -0.00015
      8       6.0221     -0.00000
      9       6.4765     -0.00000
     10       7.1830     -0.00000
     11       7.3335     -0.00000
     12       7.4135     -0.00000
     13       7.5925     -0.00000
     14       8.3613     -0.00000
     15       8.7385     -0.00000
     16      10.0795      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0466      1.00000
      2      -4.1856      1.00000
      3      -2.7436      1.00000
      4      -0.8504      1.00000
      5      -0.0521      1.00000
      6       0.6697      1.00000
      7       1.6890      1.00000
      8       2.5581      1.00000
      9       4.1132     -0.00000
     10       4.3290     -0.00000
     11       4.9062     -0.00000
     12       5.7004     -0.00000
     13       6.6133     -0.00000
     14       7.3842     -0.00000
     15       7.5234     -0.00000
     16       8.9006      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0466      1.00000
      2      -4.1856      1.00000
      3      -2.7436      1.00000
      4      -0.8504      1.00000
      5      -0.0521      1.00000
      6       0.6697      1.00000
      7       1.6890      1.00000
      8       2.5581      1.00000
      9       4.1132     -0.00000
     10       4.3290     -0.00000
     11       4.9062     -0.00000
     12       5.7004     -0.00000
     13       6.6133     -0.00000
     14       7.3843     -0.00000
     15       7.5236     -0.00000
     16       8.8946      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0466      1.00000
      2      -4.1856      1.00000
      3      -2.7436      1.00000
      4      -0.8504      1.00000
      5      -0.0521      1.00000
      6       0.6697      1.00000
      7       1.6890      1.00000
      8       2.5581      1.00000
      9       4.1132     -0.00000
     10       4.3290     -0.00000
     11       4.9062     -0.00000
     12       5.7004     -0.00000
     13       6.6133     -0.00000
     14       7.3842     -0.00000
     15       7.5236     -0.00000
     16       8.9275      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0466      1.00000
      2      -4.1856      1.00000
      3      -2.7436      1.00000
      4      -0.8504      1.00000
      5      -0.0521      1.00000
      6       0.6697      1.00000
      7       1.6890      1.00000
      8       2.5581      1.00000
      9       4.1132     -0.00000
     10       4.3290     -0.00000
     11       4.9062     -0.00000
     12       5.7004     -0.00000
     13       6.6135     -0.00000
     14       7.3842     -0.00000
     15       7.5239     -0.00000
     16       8.8703      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0466      1.00000
      2      -4.1856      1.00000
      3      -2.7436      1.00000
      4      -0.8504      1.00000
      5      -0.0521      1.00000
      6       0.6697      1.00000
      7       1.6890      1.00000
      8       2.5581      1.00000
      9       4.1132     -0.00000
     10       4.3290     -0.00000
     11       4.9062     -0.00000
     12       5.7004     -0.00000
     13       6.6133     -0.00000
     14       7.3841     -0.00000
     15       7.5237     -0.00000
     16       8.9217      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0466      1.00000
      2      -4.1856      1.00000
      3      -2.7436      1.00000
      4      -0.8504      1.00000
      5      -0.0521      1.00000
      6       0.6697      1.00000
      7       1.6890      1.00000
      8       2.5581      1.00000
      9       4.1132     -0.00000
     10       4.3290     -0.00000
     11       4.9062     -0.00000
     12       5.7004     -0.00000
     13       6.6133     -0.00000
     14       7.3844     -0.00000
     15       7.5238     -0.00000
     16       8.9345      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8468      1.00000
      2      -0.8379      1.00000
      3      -0.8114      1.00000
      4      -0.0560      1.00000
      5      -0.0099      1.00000
      6      -0.0044      1.00000
      7       1.0647      1.00000
      8       1.0703      1.00000
      9       1.7645      1.00000
     10       2.7103      1.00001
     11       4.1464     -0.00000
     12       4.1468     -0.00000
     13       5.9927     -0.00000
     14       5.9945     -0.00000
     15       6.0232     -0.00000
     16       8.0769     -0.00000
 Fermi energy:         3.3840059385

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9025      1.00000
      2     -10.0515      1.00000
      3      -8.6064      1.00000
      4      -6.7200      1.00000
      5      -4.3222      1.00000
      6      -1.5576      1.00000
      7       1.6069      1.00000
      8       4.6680     -0.00000
      9       5.4080     -0.00000
     10       7.9308     -0.00000
     11       8.0030     -0.00000
     12      11.8979      0.00000
     13      12.1967      0.00000
     14      16.0595      0.00000
     15      16.3796      0.00000
     16      16.8655      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0689      1.00000
      2      -9.2158      1.00000
      3      -7.7678      1.00000
      4      -5.8698      1.00000
      5      -3.4576      1.00000
      6      -0.7106      1.00000
      7       2.4540      1.00000
      8       5.3830     -0.00000
      9       6.1011     -0.00000
     10       8.4816     -0.00000
     11       8.6372     -0.00000
     12       9.6986      0.00000
     13      10.2053      0.00000
     14      11.3740      0.00000
     15      12.5192      0.00000
     16      12.8456      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0689      1.00000
      2      -9.2158      1.00000
      3      -7.7678      1.00000
      4      -5.8698      1.00000
      5      -3.4576      1.00000
      6      -0.7106      1.00000
      7       2.4540      1.00000
      8       5.3830     -0.00000
      9       6.1011     -0.00000
     10       8.4816     -0.00000
     11       8.6372     -0.00000
     12       9.6986      0.00000
     13      10.2051      0.00000
     14      11.3738      0.00000
     15      12.5198      0.00000
     16      12.8354      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0689      1.00000
      2      -9.2158      1.00000
      3      -7.7678      1.00000
      4      -5.8698      1.00000
      5      -3.4576      1.00000
      6      -0.7106      1.00000
      7       2.4540      1.00000
      8       5.3830     -0.00000
      9       6.1011     -0.00000
     10       8.4816     -0.00000
     11       8.6372     -0.00000
     12       9.6986      0.00000
     13      10.2051      0.00000
     14      11.3739      0.00000
     15      12.5220      0.00000
     16      12.8483      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5651      1.00000
      2      -6.7043      1.00000
      3      -5.2498      1.00000
      4      -3.3238      1.00000
      5      -0.9177      1.00000
      6       1.6212      1.00000
      7       2.5034      1.00000
      8       3.4475      0.24776
      9       4.7707     -0.00000
     10       5.1329     -0.00000
     11       6.5671     -0.00000
     12       7.6945     -0.00000
     13       8.2092     -0.00000
     14       8.7182     -0.00000
     15      10.5357      0.00000
     16      10.8640      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5651      1.00000
      2      -6.7043      1.00000
      3      -5.2498      1.00000
      4      -3.3238      1.00000
      5      -0.9177      1.00000
      6       1.6212      1.00000
      7       2.5033      1.00000
      8       3.4475      0.24783
      9       4.7707     -0.00000
     10       5.1329     -0.00000
     11       6.5671     -0.00000
     12       7.6945     -0.00000
     13       8.2092     -0.00000
     14       8.7182     -0.00000
     15      10.5301      0.00000
     16      10.8493      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5651      1.00000
      2      -6.7043      1.00000
      3      -5.2498      1.00000
      4      -3.3238      1.00000
      5      -0.9177      1.00000
      6       1.6212      1.00000
      7       2.5033      1.00000
      8       3.4475      0.24787
      9       4.7707     -0.00000
     10       5.1329     -0.00000
     11       6.5671     -0.00000
     12       7.6945     -0.00000
     13       8.2092     -0.00000
     14       8.7182     -0.00000
     15      10.5382      0.00000
     16      10.8652      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3875      1.00000
      2      -3.3765      1.00000
      3      -2.5279      1.00000
      4      -2.5050      1.00000
      5      -1.3141      1.00000
      6      -0.9118      1.00000
      7       0.6911      1.00000
      8       1.4293      1.00000
      9       3.3856      0.49263
     10       3.5400      0.01553
     11       5.7214     -0.00000
     12       6.0593     -0.00000
     13       8.4010     -0.00000
     14       8.8866      0.00000
     15      10.5668      0.00000
     16      11.1128      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3875      1.00000
      2      -3.3765      1.00000
      3      -2.5279      1.00000
      4      -2.5050      1.00000
      5      -1.3141      1.00000
      6      -0.9118      1.00000
      7       0.6911      1.00000
      8       1.4292      1.00000
      9       3.3856      0.49283
     10       3.5400      0.01552
     11       5.7214     -0.00000
     12       6.0593     -0.00000
     13       8.4010     -0.00000
     14       8.8860      0.00000
     15      10.3952      0.00000
     16      10.6387      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3875      1.00000
      2      -3.3765      1.00000
      3      -2.5279      1.00000
      4      -2.5050      1.00000
      5      -1.3141      1.00000
      6      -0.9118      1.00000
      7       0.6911      1.00000
      8       1.4292      1.00000
      9       3.3856      0.49281
     10       3.5400      0.01552
     11       5.7214     -0.00000
     12       6.0593     -0.00000
     13       8.4010     -0.00000
     14       8.8859      0.00000
     15      10.3706      0.00000
     16      10.5617      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      -6.0900      1.00000
      4      -4.1696      1.00000
      5      -1.7471      1.00000
      6       0.9581      1.00000
      7       3.9665     -0.00015
      8       6.0218     -0.00000
      9       6.4763     -0.00000
     10       7.1826     -0.00000
     11       7.3334     -0.00000
     12       7.4131     -0.00000
     13       7.5924     -0.00000
     14       8.3595     -0.00000
     15       8.7360     -0.00000
     16      10.0887      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      -6.0900      1.00000
      4      -4.1696      1.00000
      5      -1.7471      1.00000
      6       0.9581      1.00000
      7       3.9665     -0.00015
      8       6.0218     -0.00000
      9       6.4763     -0.00000
     10       7.1827     -0.00000
     11       7.3334     -0.00000
     12       7.4131     -0.00000
     13       7.5924     -0.00000
     14       8.3588     -0.00000
     15       8.7454     -0.00000
     16      10.0851      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      -6.0900      1.00000
      4      -4.1696      1.00000
      5      -1.7471      1.00000
      6       0.9581      1.00000
      7       3.9665     -0.00015
      8       6.0218     -0.00000
      9       6.4763     -0.00000
     10       7.1826     -0.00000
     11       7.3334     -0.00000
     12       7.4131     -0.00000
     13       7.5924     -0.00000
     14       8.3564     -0.00000
     15       8.7357     -0.00000
     16      10.0774      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0468      1.00000
      2      -4.1860      1.00000
      3      -2.7438      1.00000
      4      -0.8506      1.00000
      5      -0.0523      1.00000
      6       0.6693      1.00000
      7       1.6886      1.00000
      8       2.5578      1.00000
      9       4.1129     -0.00000
     10       4.3288     -0.00000
     11       4.9060     -0.00000
     12       5.7000     -0.00000
     13       6.6130     -0.00000
     14       7.3839     -0.00000
     15       7.5238     -0.00000
     16       9.0593      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0468      1.00000
      2      -4.1860      1.00000
      3      -2.7438      1.00000
      4      -0.8506      1.00000
      5      -0.0523      1.00000
      6       0.6693      1.00000
      7       1.6886      1.00000
      8       2.5577      1.00000
      9       4.1129     -0.00000
     10       4.3288     -0.00000
     11       4.9060     -0.00000
     12       5.7000     -0.00000
     13       6.6130     -0.00000
     14       7.3838     -0.00000
     15       7.5241     -0.00000
     16       8.8719      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0468      1.00000
      2      -4.1860      1.00000
      3      -2.7438      1.00000
      4      -0.8506      1.00000
      5      -0.0523      1.00000
      6       0.6693      1.00000
      7       1.6886      1.00000
      8       2.5577      1.00000
      9       4.1129     -0.00000
     10       4.3288     -0.00000
     11       4.9060     -0.00000
     12       5.7000     -0.00000
     13       6.6130     -0.00000
     14       7.3839     -0.00000
     15       7.5237     -0.00000
     16       8.9873      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0468      1.00000
      2      -4.1860      1.00000
      3      -2.7438      1.00000
      4      -0.8506      1.00000
      5      -0.0523      1.00000
      6       0.6693      1.00000
      7       1.6886      1.00000
      8       2.5578      1.00000
      9       4.1129     -0.00000
     10       4.3288     -0.00000
     11       4.9060     -0.00000
     12       5.7000     -0.00000
     13       6.6130     -0.00000
     14       7.3839     -0.00000
     15       7.5231     -0.00000
     16       8.9143      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0468      1.00000
      2      -4.1860      1.00000
      3      -2.7438      1.00000
      4      -0.8506      1.00000
      5      -0.0523      1.00000
      6       0.6693      1.00000
      7       1.6886      1.00000
      8       2.5577      1.00000
      9       4.1129     -0.00000
     10       4.3288     -0.00000
     11       4.9060     -0.00000
     12       5.7000     -0.00000
     13       6.6130     -0.00000
     14       7.3841     -0.00000
     15       7.5234     -0.00000
     16       8.8673      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0468      1.00000
      2      -4.1860      1.00000
      3      -2.7438      1.00000
      4      -0.8506      1.00000
      5      -0.0523      1.00000
      6       0.6693      1.00000
      7       1.6886      1.00000
      8       2.5577      1.00000
      9       4.1129     -0.00000
     10       4.3288     -0.00000
     11       4.9060     -0.00000
     12       5.7000     -0.00000
     13       6.6130     -0.00000
     14       7.3839     -0.00000
     15       7.5234     -0.00000
     16       8.9149      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8471      1.00000
      2      -0.8382      1.00000
      3      -0.8116      1.00000
      4      -0.0562      1.00000
      5      -0.0103      1.00000
      6      -0.0047      1.00000
      7       1.0645      1.00000
      8       1.0701      1.00000
      9       1.7644      1.00000
     10       2.7103      1.00001
     11       4.1461     -0.00000
     12       4.1465     -0.00000
     13       5.9922     -0.00000
     14       5.9941     -0.00000
     15       6.0230     -0.00000
     16       8.0709     -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
117.097 -62.536  -0.000  -0.086   0.000   0.000  -0.023  -0.000
-62.536  33.398   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
 -0.086   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     33.6291: real time     33.8795
    FORNL :  cpu time      0.3822: real time      0.3875
    FORCOR:  cpu time      1.9690: real time      1.9803
    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
 -----------------------------------------------------------------------------------------------
   -.158E-05 0.285E-05 0.183E+03   0.436E-13 0.276E-13 -.181E+03   0.102E-06 -.470E-05 -.126E+01
   0.169E-04 -.599E-05 0.901E+02   0.259E-14 0.255E-14 -.909E+02   -.150E-04 0.935E-05 0.753E+00
   0.205E-05 -.134E-04 -.126E+00   -.140E-12 -.740E-13 0.107E+00   0.298E-06 0.131E-04 0.432E-01
   -.149E-04 0.247E-04 -.897E+02   0.128E-12 0.714E-13 0.906E+02   0.207E-04 -.231E-04 -.851E+00
   0.747E-04 -.282E-04 -.183E+03   -.441E-13 -.244E-13 0.182E+03   -.817E-04 0.302E-04 0.129E+01
 -----------------------------------------------------------------------------------------------
   0.821E-04 -.203E-04 0.825E-02   -.971E-14 0.313E-14 0.000E+00   -.756E-04 0.248E-04 -.169E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000002     -0.000003     -0.019988
      0.00000      0.00000      2.33311         0.000002      0.000002     -0.092158
      1.42873      0.82488      4.67110         0.000001     -0.000002      0.024723
      2.85746      1.64976      7.01955         0.000005      0.000002      0.028546
      0.00000      0.00000      9.34262        -0.000006      0.000001      0.058877
 -----------------------------------------------------------------------------------
    total drift:                                0.000004      0.000006     -0.009684


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.14495666 eV

  energy  without entropy=      -14.13403260  energy(sigma->0) =      -14.14131530
 
 d Force = 0.5880339E-03[ 0.541E-03, 0.635E-03]  d Energy = 0.6048315E-03-0.168E-04
 d Force = 0.1464193E+01[ 0.146E+01, 0.147E+01]  d Ewald  = 0.1464193E+01-0.267E-07


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


    POTLOK:  cpu time      1.9759: real time      1.9873


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.236E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.8546
 eigenvalue spectrum of G is  3.8546


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


    WAVPRE:  cpu time      0.0061: real time      0.0712
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0227: real time      0.0228
    POTLOK:  cpu time      1.9753: real time      1.9878
    EDDIAG:  cpu time     40.9568: real time     41.3142
    CHARGE:  cpu time      0.1154: real time      0.1167
 writing wavefunctions
     LOOP+:  cpu time    553.2000: real time    558.9832


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


    POTLOK:  cpu time      0.7240: real time      0.7303
    SETDIJ:  cpu time      1.2465: real time      1.2519
    TRIAL :  cpu time     40.6118: real time     40.9701
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1146: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     42.7011: real time     43.0732

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1805853E-03  (-0.5399719E-03)
 number of electron      15.0000000 magnetization      -0.0006252
 augmentation part       -0.0025351 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.78184051
  -Hartree energ DENC   =      -699.80782245
  -exchange      EXHF   =        33.34540539
  -V(xc)+E(xc)   XCENC  =       -83.54520516
  PAW double counting   =    103530.49643256  -103429.54746121
  entropy T*S    EENTRO =        -0.01083247
  eigenvalues    EBANDS =       -35.43849074
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14476728 eV

  energy without entropy =      -14.13393481  energy(sigma->0) =      -14.14115646
  exchange ACFDT corr.  =        -0.01097076  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7300
    SETDIJ:  cpu time      1.2468: real time      1.2522
    TRIAL :  cpu time     40.8525: real time     41.2107
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1150: real time      0.1163
    --------------------------------------------
      LOOP:  cpu time     42.9401: real time     43.3115

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1870384E-03  (-0.3736509E-03)
 number of electron      15.0000000 magnetization      -0.0006271
 augmentation part       -0.0025343 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.78184051
  -Hartree energ DENC   =      -699.68289163
  -exchange      EXHF   =        33.34455099
  -V(xc)+E(xc)   XCENC  =       -83.54551396
  PAW double counting   =    103532.80470999  -103431.85571567
  entropy T*S    EENTRO =        -0.01082038
  eigenvalues    EBANDS =       -35.56248633
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14495432 eV

  energy without entropy =      -14.13413394  energy(sigma->0) =      -14.14134753
  exchange ACFDT corr.  =        -0.01094941  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7296
    SETDIJ:  cpu time      1.2478: real time      1.2530
    TRIAL :  cpu time     40.6351: real time     40.9890
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1152: real time      0.1165
    --------------------------------------------
      LOOP:  cpu time     42.7234: real time     43.0899

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2484434E-03  (-0.1288409E-03)
 number of electron      15.0000000 magnetization      -0.0006301
 augmentation part       -0.0025347 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.78184051
  -Hartree energ DENC   =      -699.60528782
  -exchange      EXHF   =        33.34376042
  -V(xc)+E(xc)   XCENC  =       -83.54579254
  PAW double counting   =    103535.74770225  -103434.79870876
  entropy T*S    EENTRO =        -0.01081665
  eigenvalues    EBANDS =       -35.63928070
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14520276 eV

  energy without entropy =      -14.13438611  energy(sigma->0) =      -14.14159721
  exchange ACFDT corr.  =        -0.01093408  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7233: real time      0.7296
    SETDIJ:  cpu time      1.2464: real time      1.2521
    TRIAL :  cpu time     40.8934: real time     41.2486
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1151: real time      0.1165
    --------------------------------------------
      LOOP:  cpu time     42.9800: real time     43.3486

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7504236E-04  (-0.1298689E-03)
 number of electron      15.0000000 magnetization      -0.0006338
 augmentation part       -0.0025362 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.78184051
  -Hartree energ DENC   =      -699.61336931
  -exchange      EXHF   =        33.34343478
  -V(xc)+E(xc)   XCENC  =       -83.54590445
  PAW double counting   =    103540.24386024  -103439.29491908
  entropy T*S    EENTRO =        -0.01081502
  eigenvalues    EBANDS =       -35.63078809
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14527781 eV

  energy without entropy =      -14.13446278  energy(sigma->0) =      -14.14167280
  exchange ACFDT corr.  =        -0.01092846  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7299
    SETDIJ:  cpu time      1.2458: real time      1.2516
    TRIAL :  cpu time     40.9295: real time     41.2855
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1152: real time      0.1166
    --------------------------------------------
      LOOP:  cpu time     43.0161: real time     43.3854

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6364986E-04  (-0.3542929E-04)
 number of electron      15.0000000 magnetization      -0.0006380
 augmentation part       -0.0025372 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.78184051
  -Hartree energ DENC   =      -699.64592752
  -exchange      EXHF   =        33.34346248
  -V(xc)+E(xc)   XCENC  =       -83.54590121
  PAW double counting   =    103546.28524943  -103445.33634244
  entropy T*S    EENTRO =        -0.01081261
  eigenvalues    EBANDS =       -35.59829193
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14534146 eV

  energy without entropy =      -14.13452885  energy(sigma->0) =      -14.14173725
  exchange ACFDT corr.  =        -0.01092585  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7237: real time      0.7297
    SETDIJ:  cpu time      1.2447: real time      1.2502
    TRIAL :  cpu time     41.1120: real time     41.4698
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1146: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     43.1967: real time     43.5672

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2683711E-04  (-0.2351478E-04)
 number of electron      15.0000000 magnetization      -0.0006424
 augmentation part       -0.0025371 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.78184051
  -Hartree energ DENC   =      -699.65677771
  -exchange      EXHF   =        33.34359314
  -V(xc)+E(xc)   XCENC  =       -83.54586460
  PAW double counting   =    103553.18700157  -103452.23814017
  entropy T*S    EENTRO =        -0.01080883
  eigenvalues    EBANDS =       -35.58759266
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14536829 eV

  energy without entropy =      -14.13455946  energy(sigma->0) =      -14.14176535
  exchange ACFDT corr.  =        -0.01092275  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7245: real time      0.7311
    SETDIJ:  cpu time      1.2461: real time      1.2516
    TRIAL :  cpu time     40.9439: real time     41.3003
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1148: real time      0.1162
    --------------------------------------------
      LOOP:  cpu time     43.0312: real time     43.4010

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1023187E-04  (-0.1637260E-04)
 number of electron      15.0000000 magnetization      -0.0006467
 augmentation part       -0.0025358 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.78184051
  -Hartree energ DENC   =      -699.65093461
  -exchange      EXHF   =        33.34370208
  -V(xc)+E(xc)   XCENC  =       -83.54583576
  PAW double counting   =    103560.45366794  -103459.50479462
  entropy T*S    EENTRO =        -0.01080475
  eigenvalues    EBANDS =       -35.59359948
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14537852 eV

  energy without entropy =      -14.13457377  energy(sigma->0) =      -14.14177694
  exchange ACFDT corr.  =        -0.01091815  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7300
    SETDIJ:  cpu time      1.2454: real time      1.2507
    TRIAL :  cpu time     40.9839: real time     41.3386
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1154: real time      0.1167
    --------------------------------------------
      LOOP:  cpu time     43.0699: real time     43.4378

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1033513E-04  (-0.5314795E-05)
 number of electron      15.0000000 magnetization      -0.0006509
 augmentation part       -0.0025339 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.78184051
  -Hartree energ DENC   =      -699.64884698
  -exchange      EXHF   =        33.34377533
  -V(xc)+E(xc)   XCENC  =       -83.54581797
  PAW double counting   =    103567.87405096  -103466.92520781
  entropy T*S    EENTRO =        -0.01080143
  eigenvalues    EBANDS =       -35.59576239
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14538886 eV

  energy without entropy =      -14.13458743  energy(sigma->0) =      -14.14178838
  exchange ACFDT corr.  =        -0.01091309  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7300
    SETDIJ:  cpu time      1.2463: real time      1.2515
    TRIAL :  cpu time     40.8383: real time     41.1917
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.9017: real time     41.2578
    CHARGE:  cpu time      0.1151: real time      0.1163
    --------------------------------------------
      LOOP:  cpu time     83.8272: real time     84.5492

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4022120E-05  (-0.5837499E-05)
 number of electron      15.0000000 magnetization      -0.0006552
 augmentation part       -0.0025317 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.78184051
  -Hartree energ DENC   =      -699.65419963
  -exchange      EXHF   =        33.34381351
  -V(xc)+E(xc)   XCENC  =       -83.54581046
  PAW double counting   =    103574.75851063  -103473.80967562
  entropy T*S    EENTRO =        -0.01079819
  eigenvalues    EBANDS =       -35.59045408
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14539288 eV

  energy without entropy =      -14.13459469  energy(sigma->0) =      -14.14179349
  exchange ACFDT corr.  =        -0.01090873  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0505


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7811       2 -69.8630       3 -69.6689       4 -69.8761       5 -69.7970
 
 
 
 E-fermi :   3.3844     XC(G=0):  -5.1150     alpha+bet : -8.9779

 Fermi energy:         3.3844398611

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8982      1.00000
      2     -10.0490      1.00000
      3      -8.6044      1.00000
      4      -6.7188      1.00000
      5      -4.3250      1.00000
      6      -1.5577      1.00000
      7       1.6028      1.00000
      8       4.6650     -0.00000
      9       5.4074     -0.00000
     10       7.9305     -0.00000
     11       8.0012     -0.00000
     12      11.8972      0.00000
     13      12.1954      0.00000
     14      16.0671      0.00000
     15      16.2571      0.00000
     16      16.4959      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0645      1.00000
      2      -9.2133      1.00000
      3      -7.7658      1.00000
      4      -5.8687      1.00000
      5      -3.4605      1.00000
      6      -0.7107      1.00000
      7       2.4500      1.00000
      8       5.3801     -0.00000
      9       6.1006     -0.00000
     10       8.4819     -0.00000
     11       8.6362     -0.00000
     12       9.7015      0.00000
     13      10.2085      0.00000
     14      11.3757      0.00000
     15      12.5125      0.00000
     16      12.7810      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0645      1.00000
      2      -9.2133      1.00000
      3      -7.7658      1.00000
      4      -5.8687      1.00000
      5      -3.4605      1.00000
      6      -0.7107      1.00000
      7       2.4500      1.00000
      8       5.3801     -0.00000
      9       6.1006     -0.00000
     10       8.4819     -0.00000
     11       8.6362     -0.00000
     12       9.7015      0.00000
     13      10.2087      0.00000
     14      11.3767      0.00000
     15      12.7002      0.00000
     16      12.9163      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0645      1.00000
      2      -9.2133      1.00000
      3      -7.7658      1.00000
      4      -5.8687      1.00000
      5      -3.4605      1.00000
      6      -0.7107      1.00000
      7       2.4500      1.00000
      8       5.3801     -0.00000
      9       6.1006     -0.00000
     10       8.4819     -0.00000
     11       8.6362     -0.00000
     12       9.7015      0.00000
     13      10.2086      0.00000
     14      11.3757      0.00000
     15      12.5147      0.00000
     16      12.8144      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5606      1.00000
      2      -6.7016      1.00000
      3      -5.2477      1.00000
      4      -3.3227      1.00000
      5      -0.9208      1.00000
      6       1.6218      1.00000
      7       2.5076      1.00000
      8       3.4516      0.23408
      9       4.7727     -0.00000
     10       5.1292     -0.00000
     11       6.5684     -0.00000
     12       7.6916     -0.00000
     13       8.2087     -0.00000
     14       8.7154     -0.00000
     15      10.5311      0.00000
     16      10.8557      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5606      1.00000
      2      -6.7016      1.00000
      3      -5.2477      1.00000
      4      -3.3227      1.00000
      5      -0.9208      1.00000
      6       1.6218      1.00000
      7       2.5076      1.00000
      8       3.4516      0.23407
      9       4.7727     -0.00000
     10       5.1292     -0.00000
     11       6.5684     -0.00000
     12       7.6916     -0.00000
     13       8.2087     -0.00000
     14       8.7154     -0.00000
     15      10.5267      0.00000
     16      10.8460      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5606      1.00000
      2      -6.7016      1.00000
      3      -5.2477      1.00000
      4      -3.3227      1.00000
      5      -0.9208      1.00000
      6       1.6218      1.00000
      7       2.5076      1.00000
      8       3.4516      0.23403
      9       4.7727     -0.00000
     10       5.1292     -0.00000
     11       6.5684     -0.00000
     12       7.6916     -0.00000
     13       8.2087     -0.00000
     14       8.7154     -0.00000
     15      10.5339      0.00000
     16      10.8647      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3825      1.00000
      2      -3.3718      1.00000
      3      -2.5248      1.00000
      4      -2.5014      1.00000
      5      -1.3120      1.00000
      6      -0.9095      1.00000
      7       0.6925      1.00000
      8       1.4299      1.00000
      9       3.3818      0.50814
     10       3.5364      0.02014
     11       5.7212     -0.00000
     12       6.0584     -0.00000
     13       8.3964     -0.00000
     14       8.8831      0.00000
     15      10.5318      0.00000
     16      10.8564      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3825      1.00000
      2      -3.3718      1.00000
      3      -2.5248      1.00000
      4      -2.5014      1.00000
      5      -1.3120      1.00000
      6      -0.9095      1.00000
      7       0.6925      1.00000
      8       1.4299      1.00000
      9       3.3818      0.50814
     10       3.5364      0.02014
     11       5.7212     -0.00000
     12       6.0584     -0.00000
     13       8.3963     -0.00000
     14       8.8831      0.00000
     15      10.5490      0.00000
     16      11.2115      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3825      1.00000
      2      -3.3718      1.00000
      3      -2.5248      1.00000
      4      -2.5014      1.00000
      5      -1.3120      1.00000
      6      -0.9095      1.00000
      7       0.6925      1.00000
      8       1.4299      1.00000
      9       3.3818      0.50812
     10       3.5364      0.02014
     11       5.7212     -0.00000
     12       6.0584     -0.00000
     13       8.3963     -0.00000
     14       8.8831      0.00000
     15      10.3373      0.00000
     16      10.5855      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3953      1.00000
      2      -7.5400      1.00000
      3      -6.0879      1.00000
      4      -4.1685      1.00000
      5      -1.7501      1.00000
      6       0.9579      1.00000
      7       3.9635     -0.00016
      8       6.0244     -0.00000
      9       6.4800     -0.00000
     10       7.1861     -0.00000
     11       7.3330     -0.00000
     12       7.4156     -0.00000
     13       7.5922     -0.00000
     14       8.3594     -0.00000
     15       8.7425     -0.00000
     16      10.0731      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3953      1.00000
      2      -7.5400      1.00000
      3      -6.0879      1.00000
      4      -4.1685      1.00000
      5      -1.7501      1.00000
      6       0.9579      1.00000
      7       3.9635     -0.00016
      8       6.0244     -0.00000
      9       6.4800     -0.00000
     10       7.1861     -0.00000
     11       7.3330     -0.00000
     12       7.4156     -0.00000
     13       7.5921     -0.00000
     14       8.3608     -0.00000
     15       8.7378     -0.00000
     16      10.0761      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3953      1.00000
      2      -7.5400      1.00000
      3      -6.0879      1.00000
      4      -4.1685      1.00000
      5      -1.7501      1.00000
      6       0.9579      1.00000
      7       3.9635     -0.00016
      8       6.0244     -0.00000
      9       6.4800     -0.00000
     10       7.1861     -0.00000
     11       7.3330     -0.00000
     12       7.4156     -0.00000
     13       7.5922     -0.00000
     14       8.3602     -0.00000
     15       8.7389     -0.00000
     16      10.0777      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0422      1.00000
      2      -4.1831      1.00000
      3      -2.7417      1.00000
      4      -0.8493      1.00000
      5      -0.0476      1.00000
      6       0.6715      1.00000
      7       1.6879      1.00000
      8       2.5589      1.00000
      9       4.1139     -0.00000
     10       4.3294     -0.00000
     11       4.9094     -0.00000
     12       5.7018     -0.00000
     13       6.6122     -0.00000
     14       7.3840     -0.00000
     15       7.5189     -0.00000
     16       8.8953      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0422      1.00000
      2      -4.1831      1.00000
      3      -2.7417      1.00000
      4      -0.8492      1.00000
      5      -0.0476      1.00000
      6       0.6715      1.00000
      7       1.6879      1.00000
      8       2.5589      1.00000
      9       4.1139     -0.00000
     10       4.3294     -0.00000
     11       4.9094     -0.00000
     12       5.7018     -0.00000
     13       6.6122     -0.00000
     14       7.3840     -0.00000
     15       7.5190     -0.00000
     16       8.8923      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0422      1.00000
      2      -4.1831      1.00000
      3      -2.7417      1.00000
      4      -0.8492      1.00000
      5      -0.0476      1.00000
      6       0.6715      1.00000
      7       1.6879      1.00000
      8       2.5589      1.00000
      9       4.1139     -0.00000
     10       4.3294     -0.00000
     11       4.9094     -0.00000
     12       5.7018     -0.00000
     13       6.6122     -0.00000
     14       7.3840     -0.00000
     15       7.5190     -0.00000
     16       8.9256      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0422      1.00000
      2      -4.1831      1.00000
      3      -2.7417      1.00000
      4      -0.8492      1.00000
      5      -0.0476      1.00000
      6       0.6715      1.00000
      7       1.6879      1.00000
      8       2.5589      1.00000
      9       4.1139     -0.00000
     10       4.3294     -0.00000
     11       4.9094     -0.00000
     12       5.7019     -0.00000
     13       6.6123     -0.00000
     14       7.3840     -0.00000
     15       7.5192     -0.00000
     16       8.8666      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0422      1.00000
      2      -4.1831      1.00000
      3      -2.7417      1.00000
      4      -0.8492      1.00000
      5      -0.0476      1.00000
      6       0.6715      1.00000
      7       1.6879      1.00000
      8       2.5589      1.00000
      9       4.1139     -0.00000
     10       4.3294     -0.00000
     11       4.9094     -0.00000
     12       5.7018     -0.00000
     13       6.6122     -0.00000
     14       7.3839     -0.00000
     15       7.5190     -0.00000
     16       8.9219      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0422      1.00000
      2      -4.1831      1.00000
      3      -2.7417      1.00000
      4      -0.8492      1.00000
      5      -0.0476      1.00000
      6       0.6715      1.00000
      7       1.6879      1.00000
      8       2.5589      1.00000
      9       4.1139     -0.00000
     10       4.3294     -0.00000
     11       4.9094     -0.00000
     12       5.7018     -0.00000
     13       6.6122     -0.00000
     14       7.3840     -0.00000
     15       7.5191     -0.00000
     16       8.9311      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8415      1.00000
      2      -0.8345      1.00000
      3      -0.8071      1.00000
      4      -0.0529      1.00000
      5      -0.0066      1.00000
      6      -0.0028      1.00000
      7       1.0663      1.00000
      8       1.0727      1.00000
      9       1.7666      1.00000
     10       2.7119      1.00001
     11       4.1458     -0.00000
     12       4.1483     -0.00000
     13       5.9895     -0.00000
     14       5.9915     -0.00000
     15       6.0193     -0.00000
     16       8.0743     -0.00000
 Fermi energy:         3.3844398611

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8984      1.00000
      2     -10.0494      1.00000
      3      -8.6046      1.00000
      4      -6.7190      1.00000
      5      -4.3254      1.00000
      6      -1.5580      1.00000
      7       1.6026      1.00000
      8       4.6648     -0.00000
      9       5.4074     -0.00000
     10       7.9305     -0.00000
     11       8.0010     -0.00000
     12      11.8971      0.00000
     13      12.1953      0.00000
     14      16.0601      0.00000
     15      16.3367      0.00000
     16      16.7872      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0647      1.00000
      2      -9.2137      1.00000
      3      -7.7660      1.00000
      4      -5.8689      1.00000
      5      -3.4609      1.00000
      6      -0.7110      1.00000
      7       2.4498      1.00000
      8       5.3800     -0.00000
      9       6.1005     -0.00000
     10       8.4818     -0.00000
     11       8.6360     -0.00000
     12       9.7013      0.00000
     13      10.2082      0.00000
     14      11.3756      0.00000
     15      12.5172      0.00000
     16      12.8391      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0647      1.00000
      2      -9.2137      1.00000
      3      -7.7660      1.00000
      4      -5.8689      1.00000
      5      -3.4609      1.00000
      6      -0.7110      1.00000
      7       2.4498      1.00000
      8       5.3800     -0.00000
      9       6.1005     -0.00000
     10       8.4818     -0.00000
     11       8.6360     -0.00000
     12       9.7013      0.00000
     13      10.2081      0.00000
     14      11.3755      0.00000
     15      12.5166      0.00000
     16      12.8291      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0647      1.00000
      2      -9.2137      1.00000
      3      -7.7660      1.00000
      4      -5.8689      1.00000
      5      -3.4609      1.00000
      6      -0.7110      1.00000
      7       2.4498      1.00000
      8       5.3800     -0.00000
      9       6.1005     -0.00000
     10       8.4818     -0.00000
     11       8.6360     -0.00000
     12       9.7013      0.00000
     13      10.2081      0.00000
     14      11.3755      0.00000
     15      12.5194      0.00000
     16      12.8415      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5608      1.00000
      2      -6.7020      1.00000
      3      -5.2480      1.00000
      4      -3.3230      1.00000
      5      -0.9213      1.00000
      6       1.6215      1.00000
      7       2.5072      1.00000
      8       3.4509      0.23615
      9       4.7723     -0.00000
     10       5.1290     -0.00000
     11       6.5682     -0.00000
     12       7.6915     -0.00000
     13       8.2086     -0.00000
     14       8.7150     -0.00000
     15      10.5328      0.00000
     16      10.8604      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5608      1.00000
      2      -6.7020      1.00000
      3      -5.2480      1.00000
      4      -3.3230      1.00000
      5      -0.9213      1.00000
      6       1.6215      1.00000
      7       2.5072      1.00000
      8       3.4509      0.23618
      9       4.7723     -0.00000
     10       5.1290     -0.00000
     11       6.5682     -0.00000
     12       7.6915     -0.00000
     13       8.2086     -0.00000
     14       8.7150     -0.00000
     15      10.5282      0.00000
     16      10.8470      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5608      1.00000
      2      -6.7020      1.00000
      3      -5.2480      1.00000
      4      -3.3230      1.00000
      5      -0.9213      1.00000
      6       1.6215      1.00000
      7       2.5072      1.00000
      8       3.4509      0.23619
      9       4.7723     -0.00000
     10       5.1290     -0.00000
     11       6.5682     -0.00000
     12       7.6915     -0.00000
     13       8.2086     -0.00000
     14       8.7150     -0.00000
     15      10.5340      0.00000
     16      10.8618      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3828      1.00000
      2      -3.3720      1.00000
      3      -2.5253      1.00000
      4      -2.5018      1.00000
      5      -1.3124      1.00000
      6      -0.9097      1.00000
      7       0.6923      1.00000
      8       1.4294      1.00000
      9       3.3810      0.51128
     10       3.5361      0.02059
     11       5.7208     -0.00000
     12       6.0582     -0.00000
     13       8.3961     -0.00000
     14       8.8832      0.00000
     15      10.5301      0.00000
     16      10.8081      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3828      1.00000
      2      -3.3720      1.00000
      3      -2.5253      1.00000
      4      -2.5018      1.00000
      5      -1.3124      1.00000
      6      -0.9097      1.00000
      7       0.6923      1.00000
      8       1.4294      1.00000
      9       3.3810      0.51137
     10       3.5361      0.02059
     11       5.7208     -0.00000
     12       6.0582     -0.00000
     13       8.3960     -0.00000
     14       8.8829      0.00000
     15      10.3441      0.00000
     16      10.6149      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3828      1.00000
      2      -3.3720      1.00000
      3      -2.5253      1.00000
      4      -2.5018      1.00000
      5      -1.3124      1.00000
      6      -0.9097      1.00000
      7       0.6923      1.00000
      8       1.4294      1.00000
      9       3.3810      0.51135
     10       3.5361      0.02059
     11       5.7208     -0.00000
     12       6.0582     -0.00000
     13       8.3960     -0.00000
     14       8.8829      0.00000
     15      10.3054      0.00000
     16      10.5899      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3955      1.00000
      2      -7.5403      1.00000
      3      -6.0882      1.00000
      4      -4.1688      1.00000
      5      -1.7505      1.00000
      6       0.9577      1.00000
      7       3.9632     -0.00017
      8       6.0242     -0.00000
      9       6.4797     -0.00000
     10       7.1857     -0.00000
     11       7.3329     -0.00000
     12       7.4153     -0.00000
     13       7.5921     -0.00000
     14       8.3592     -0.00000
     15       8.7374     -0.00000
     16      10.0844      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3955      1.00000
      2      -7.5403      1.00000
      3      -6.0882      1.00000
      4      -4.1688      1.00000
      5      -1.7505      1.00000
      6       0.9577      1.00000
      7       3.9632     -0.00017
      8       6.0242     -0.00000
      9       6.4797     -0.00000
     10       7.1857     -0.00000
     11       7.3329     -0.00000
     12       7.4153     -0.00000
     13       7.5921     -0.00000
     14       8.3590     -0.00000
     15       8.7410     -0.00000
     16      10.0813      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3955      1.00000
      2      -7.5403      1.00000
      3      -6.0882      1.00000
      4      -4.1688      1.00000
      5      -1.7505      1.00000
      6       0.9577      1.00000
      7       3.9632     -0.00017
      8       6.0242     -0.00000
      9       6.4797     -0.00000
     10       7.1857     -0.00000
     11       7.3329     -0.00000
     12       7.4153     -0.00000
     13       7.5921     -0.00000
     14       8.3580     -0.00000
     15       8.7373     -0.00000
     16      10.0760      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0425      1.00000
      2      -4.1835      1.00000
      3      -2.7419      1.00000
      4      -0.8495      1.00000
      5      -0.0478      1.00000
      6       0.6711      1.00000
      7       1.6875      1.00000
      8       2.5586      1.00000
      9       4.1136     -0.00000
     10       4.3292     -0.00000
     11       4.9091     -0.00000
     12       5.7015     -0.00000
     13       6.6118     -0.00000
     14       7.3837     -0.00000
     15       7.5189     -0.00000
     16       8.9867      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0425      1.00000
      2      -4.1835      1.00000
      3      -2.7419      1.00000
      4      -0.8495      1.00000
      5      -0.0478      1.00000
      6       0.6711      1.00000
      7       1.6875      1.00000
      8       2.5585      1.00000
      9       4.1136     -0.00000
     10       4.3292     -0.00000
     11       4.9091     -0.00000
     12       5.7015     -0.00000
     13       6.6118     -0.00000
     14       7.3837     -0.00000
     15       7.5190     -0.00000
     16       8.8623      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0425      1.00000
      2      -4.1835      1.00000
      3      -2.7419      1.00000
      4      -0.8495      1.00000
      5      -0.0478      1.00000
      6       0.6711      1.00000
      7       1.6875      1.00000
      8       2.5585      1.00000
      9       4.1136     -0.00000
     10       4.3292     -0.00000
     11       4.9091     -0.00000
     12       5.7015     -0.00000
     13       6.6119     -0.00000
     14       7.3837     -0.00000
     15       7.5189     -0.00000
     16       8.9137      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0425      1.00000
      2      -4.1835      1.00000
      3      -2.7419      1.00000
      4      -0.8495      1.00000
      5      -0.0478      1.00000
      6       0.6711      1.00000
      7       1.6875      1.00000
      8       2.5586      1.00000
      9       4.1136     -0.00000
     10       4.3292     -0.00000
     11       4.9091     -0.00000
     12       5.7015     -0.00000
     13       6.6119     -0.00000
     14       7.3837     -0.00000
     15       7.5187     -0.00000
     16       8.9123      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0425      1.00000
      2      -4.1835      1.00000
      3      -2.7419      1.00000
      4      -0.8495      1.00000
      5      -0.0478      1.00000
      6       0.6711      1.00000
      7       1.6875      1.00000
      8       2.5585      1.00000
      9       4.1136     -0.00000
     10       4.3292     -0.00000
     11       4.9091     -0.00000
     12       5.7015     -0.00000
     13       6.6118     -0.00000
     14       7.3838     -0.00000
     15       7.5188     -0.00000
     16       8.8651      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0425      1.00000
      2      -4.1835      1.00000
      3      -2.7419      1.00000
      4      -0.8495      1.00000
      5      -0.0478      1.00000
      6       0.6711      1.00000
      7       1.6875      1.00000
      8       2.5585      1.00000
      9       4.1136     -0.00000
     10       4.3292     -0.00000
     11       4.9091     -0.00000
     12       5.7015     -0.00000
     13       6.6119     -0.00000
     14       7.3837     -0.00000
     15       7.5188     -0.00000
     16       8.9104      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      -0.8073      1.00000
      4      -0.0532      1.00000
      5      -0.0070      1.00000
      6      -0.0032      1.00000
      7       1.0660      1.00000
      8       1.0724      1.00000
      9       1.7665      1.00000
     10       2.7119      1.00001
     11       4.1454     -0.00000
     12       4.1480     -0.00000
     13       5.9890     -0.00000
     14       5.9910     -0.00000
     15       6.0190     -0.00000
     16       8.0704     -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
117.117 -62.546  -0.000  -0.089   0.000   0.000  -0.023  -0.000
-62.546  33.403   0.000   0.039  -0.000  -0.000   0.013   0.000
 -0.000   0.000   2.093   0.000   0.000  -0.325  -0.000  -0.000
 -0.089   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   0.013  -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  -0.000  -0.000  -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     33.8923: real time     34.1529
    FORNL :  cpu time      0.3810: real time      0.3864
    FORCOR:  cpu time      1.9686: real time      1.9805
    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
 -----------------------------------------------------------------------------------------------
   0.722E-06 0.204E-05 0.182E+03   0.439E-13 0.277E-13 -.181E+03   -.587E-06 -.451E-05 -.125E+01
   0.454E-05 0.693E-06 0.900E+02   -.217E-14 0.183E-14 -.908E+02   -.196E-05 0.751E-06 0.766E+00
   0.141E-05 -.119E-04 -.113E+00   -.132E-12 -.815E-13 0.103E+00   -.254E-05 0.109E-04 0.393E-01
   0.123E-04 0.167E-04 -.897E+02   0.128E-12 0.872E-13 0.905E+02   -.134E-04 -.114E-04 -.850E+00
   0.731E-04 -.276E-04 -.183E+03   -.477E-13 -.320E-13 0.181E+03   -.832E-04 0.304E-04 0.128E+01
 -----------------------------------------------------------------------------------------------
   0.985E-04 -.205E-04 0.196E-01   -.971E-14 0.313E-14 -.284E-13   -.102E-03 0.261E-04 -.124E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000002     -0.000004     -0.030964
      0.00000      0.00000      2.33311         0.000005      0.000001     -0.082135
      1.42873      0.82488      4.67320         0.000000     -0.000003      0.026951
      2.85746      1.64976      7.02273         0.000001      0.000004      0.031613
      0.00000      0.00000      9.34733        -0.000007      0.000001      0.054535
 -----------------------------------------------------------------------------------
    total drift:                               -0.000007      0.000007      0.006477


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.14539288 eV

  energy  without entropy=      -14.13459469  energy(sigma->0) =      -14.14179349
 
 d Force = 0.4172993E-03[ 0.414E-03, 0.420E-03]  d Energy = 0.4362225E-03-0.189E-04
 d Force = 0.1143916E+01[ 0.114E+01, 0.114E+01]  d Ewald  = 0.1143915E+01 0.103E-05


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


    POTLOK:  cpu time      1.9773: real time      1.9891


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.227E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   6.3905
 eigenvalue spectrum of G is  6.3905  6.3905


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


    WAVPRE:  cpu time      0.0061: real time      0.0589
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0227: real time      0.0228
    POTLOK:  cpu time      1.9734: real time      1.9858
    EDDIAG:  cpu time     40.9159: real time     41.2724
    CHARGE:  cpu time      0.1168: real time      0.1181
 writing wavefunctions
     LOOP+:  cpu time    508.9922: real time    513.5403


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


    POTLOK:  cpu time      0.7244: real time      0.7310
    SETDIJ:  cpu time      1.2430: real time      1.2483
    TRIAL :  cpu time     40.8846: real time     41.2434
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1161: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time     42.9723: real time     43.3450

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3435757E+00  (-0.2825094E+00)
 number of electron      15.0000000 magnetization      -0.0004903
 augmentation part       -0.0092185 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       375.53963166
  -Hartree energ DENC   =      -681.56026559
  -exchange      EXHF   =        33.27611488
  -V(xc)+E(xc)   XCENC  =       -83.56724143
  PAW double counting   =     96238.01080293   -96137.05221876
  entropy T*S    EENTRO =        -0.00713966
  eigenvalues    EBANDS =       -27.02165556
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80181317 eV

  energy without entropy =      -13.79467351  energy(sigma->0) =      -13.79943328
  exchange ACFDT corr.  =        -0.00892068  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7238: real time      0.7304
    SETDIJ:  cpu time      1.2446: real time      1.2500
    TRIAL :  cpu time     40.9196: real time     41.2756
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1160: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time     43.0059: real time     43.3751

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1236145E+00  (-0.1772017E+00)
 number of electron      15.0000000 magnetization      -0.0004345
 augmentation part       -0.0086064 magnetization       0.0000090

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       375.53963166
  -Hartree energ DENC   =      -674.53448821
  -exchange      EXHF   =        33.24635409
  -V(xc)+E(xc)   XCENC  =       -83.57930849
  PAW double counting   =     95724.80185879   -95623.84308236
  entropy T*S    EENTRO =        -0.00627224
  eigenvalues    EBANDS =       -34.13063773
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92542766 eV

  energy without entropy =      -13.91915542  energy(sigma->0) =      -13.92333691
  exchange ACFDT corr.  =        -0.00786388  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7233: real time      0.7297
    SETDIJ:  cpu time      1.2412: real time      1.2466
    TRIAL :  cpu time     40.6228: real time     40.9783
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1168: real time      0.1181
    --------------------------------------------
      LOOP:  cpu time     42.7058: real time     43.0745

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1114662E+00  (-0.7292427E-01)
 number of electron      15.0000000 magnetization      -0.0004050
 augmentation part       -0.0080594 magnetization       0.0000156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       375.53963166
  -Hartree energ DENC   =      -670.88280083
  -exchange      EXHF   =        33.22371015
  -V(xc)+E(xc)   XCENC  =       -83.58825735
  PAW double counting   =     95538.47823582   -95437.51934475
  entropy T*S    EENTRO =        -0.00618301
  eigenvalues    EBANDS =       -37.86318052
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.03689382 eV

  energy without entropy =      -14.03071081  energy(sigma->0) =      -14.03483282
  exchange ACFDT corr.  =        -0.00708993  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7233: real time      0.7295
    SETDIJ:  cpu time      1.2434: real time      1.2487
    TRIAL :  cpu time     41.3418: real time     41.7045
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1168: real time      0.1181
    --------------------------------------------
      LOOP:  cpu time     43.4269: real time     43.8024

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5070945E-01  (-0.5924295E-01)
 number of electron      15.0000000 magnetization      -0.0003885
 augmentation part       -0.0076281 magnetization       0.0000172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       375.53963166
  -Hartree energ DENC   =      -672.43999844
  -exchange      EXHF   =        33.21966165
  -V(xc)+E(xc)   XCENC  =       -83.59003804
  PAW double counting   =     95663.67490479   -95562.71673600
  entropy T*S    EENTRO =        -0.00635470
  eigenvalues    EBANDS =       -36.35023013
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.08760327 eV

  energy without entropy =      -14.08124857  energy(sigma->0) =      -14.08548504
  exchange ACFDT corr.  =        -0.00693955  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7298
    SETDIJ:  cpu time      1.2484: real time      1.2541
    TRIAL :  cpu time     40.9079: real time     41.2678
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1164: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time     42.9984: real time     43.3712

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2930554E-01  (-0.2201889E-01)
 number of electron      15.0000000 magnetization      -0.0003779
 augmentation part       -0.0072104 magnetization       0.0000147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       375.53963166
  -Hartree energ DENC   =      -674.70928861
  -exchange      EXHF   =        33.22386361
  -V(xc)+E(xc)   XCENC  =       -83.58885005
  PAW double counting   =     96032.89115299   -95931.93429018
  entropy T*S    EENTRO =        -0.00628021
  eigenvalues    EBANDS =       -34.11415779
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.11690882 eV

  energy without entropy =      -14.11062861  energy(sigma->0) =      -14.11481541
  exchange ACFDT corr.  =        -0.00702395  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7242: real time      0.7302
    SETDIJ:  cpu time      1.2471: real time      1.2528
    TRIAL :  cpu time     40.7686: real time     41.1238
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1155: real time      0.1168
    --------------------------------------------
      LOOP:  cpu time     42.8571: real time     43.2254

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1611408E-01  (-0.1166187E-01)
 number of electron      15.0000000 magnetization      -0.0003671
 augmentation part       -0.0068095 magnetization       0.0000102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       375.53963166
  -Hartree energ DENC   =      -674.86358247
  -exchange      EXHF   =        33.22649779
  -V(xc)+E(xc)   XCENC  =       -83.58831665
  PAW double counting   =     96660.68744491   -96559.73173723
  entropy T*S    EENTRO =        -0.00606143
  eigenvalues    EBANDS =       -33.97806494
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.13302290 eV

  energy without entropy =      -14.12696147  energy(sigma->0) =      -14.13100242
  exchange ACFDT corr.  =        -0.00694496  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7249: real time      0.7314
    SETDIJ:  cpu time      1.2454: real time      1.2508
    TRIAL :  cpu time     40.7704: real time     41.1253
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1160: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time     42.8587: real time     43.2268

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6371238E-02  (-0.8092334E-02)
 number of electron      15.0000000 magnetization      -0.0003561
 augmentation part       -0.0064286 magnetization       0.0000051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       375.53963166
  -Hartree energ DENC   =      -673.90019033
  -exchange      EXHF   =        33.22684341
  -V(xc)+E(xc)   XCENC  =       -83.58854076
  PAW double counting   =     97402.74024868   -97301.78521118
  entropy T*S    EENTRO =        -0.00589904
  eigenvalues    EBANDS =       -34.94749844
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.13939414 eV

  energy without entropy =      -14.13349509  energy(sigma->0) =      -14.13742779
  exchange ACFDT corr.  =        -0.00675969  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7243: real time      0.7307
    SETDIJ:  cpu time      1.2475: real time      1.2530
    TRIAL :  cpu time     40.5636: real time     40.9158
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1157: real time      0.1170
    --------------------------------------------
      LOOP:  cpu time     42.6527: real time     43.0183

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4629535E-02  (-0.3694482E-02)
 number of electron      15.0000000 magnetization      -0.0003461
 augmentation part       -0.0060527 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       375.53963166
  -Hartree energ DENC   =      -673.57472785
  -exchange      EXHF   =        33.22774273
  -V(xc)+E(xc)   XCENC  =       -83.58837933
  PAW double counting   =     98164.42530153   -98063.47055849
  entropy T*S    EENTRO =        -0.00582420
  eigenvalues    EBANDS =       -35.27851913
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14402367 eV

  energy without entropy =      -14.13819947  energy(sigma->0) =      -14.14208227
  exchange ACFDT corr.  =        -0.00661085  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7244: real time      0.7310
    SETDIJ:  cpu time      1.2441: real time      1.2495
    TRIAL :  cpu time     40.4300: real time     40.7846
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1155: real time      0.1168
    --------------------------------------------
      LOOP:  cpu time     42.5157: real time     42.8836

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3007110E-02  (-0.2657087E-02)
 number of electron      15.0000000 magnetization      -0.0003351
 augmentation part       -0.0057007 magnetization      -0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       375.53963166
  -Hartree energ DENC   =      -674.02756973
  -exchange      EXHF   =        33.22929231
  -V(xc)+E(xc)   XCENC  =       -83.58784305
  PAW double counting   =     98928.19797876   -98827.24336609
  entropy T*S    EENTRO =        -0.00573860
  eigenvalues    EBANDS =       -34.83071470
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14703078 eV

  energy without entropy =      -14.14129218  energy(sigma->0) =      -14.14511791
  exchange ACFDT corr.  =        -0.00652406  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7243: real time      0.7309
    SETDIJ:  cpu time      1.2425: real time      1.2480
    TRIAL :  cpu time     40.3196: real time     40.6708
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1155: real time      0.1168
    --------------------------------------------
      LOOP:  cpu time     42.4036: real time     42.7682

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1601944E-02  (-0.1613924E-02)
 number of electron      15.0000000 magnetization      -0.0003225
 augmentation part       -0.0053935 magnetization      -0.0000031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       375.53963166
  -Hartree energ DENC   =      -674.40476565
  -exchange      EXHF   =        33.22985219
  -V(xc)+E(xc)   XCENC  =       -83.58766861
  PAW double counting   =     99642.42304797   -99541.46853701
  entropy T*S    EENTRO =        -0.00559932
  eigenvalues    EBANDS =       -34.45583894
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14863272 eV

  energy without entropy =      -14.14303340  energy(sigma->0) =      -14.14676628
  exchange ACFDT corr.  =        -0.00643153  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7238: real time      0.7301
    SETDIJ:  cpu time      1.2444: real time      1.2507
    TRIAL :  cpu time     40.7320: real time     41.0904
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1157: real time      0.1171
    --------------------------------------------
      LOOP:  cpu time     42.8176: real time     43.1898

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1142699E-02  (-0.6745137E-03)
 number of electron      15.0000000 magnetization      -0.0003103
 augmentation part       -0.0051292 magnetization      -0.0000036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       375.53963166
  -Hartree energ DENC   =      -674.30372478
  -exchange      EXHF   =        33.22911387
  -V(xc)+E(xc)   XCENC  =       -83.58803788
  PAW double counting   =    100268.36743840  -100167.41301751
  entropy T*S    EENTRO =        -0.00546133
  eigenvalues    EBANDS =       -34.55696411
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14977542 eV

  energy without entropy =      -14.14431409  energy(sigma->0) =      -14.14795498
  exchange ACFDT corr.  =        -0.00630425  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7296
    SETDIJ:  cpu time      1.2439: real time      1.2493
    TRIAL :  cpu time     40.4451: real time     40.7979
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1156: real time      0.1169
    --------------------------------------------
      LOOP:  cpu time     42.5295: real time     42.8955

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4954078E-03  (-0.4098609E-03)
 number of electron      15.0000000 magnetization      -0.0002996
 augmentation part       -0.0049026 magnetization      -0.0000030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       375.53963166
  -Hartree energ DENC   =      -674.03382927
  -exchange      EXHF   =        33.22817483
  -V(xc)+E(xc)   XCENC  =       -83.58851709
  PAW double counting   =    100814.36629536  -100713.41199697
  entropy T*S    EENTRO =        -0.00537131
  eigenvalues    EBANDS =       -34.82595226
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15027083 eV

  energy without entropy =      -14.14489952  energy(sigma->0) =      -14.14848039
  exchange ACFDT corr.  =        -0.00618380  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  13)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7301
    SETDIJ:  cpu time      1.2417: real time      1.2470
    TRIAL :  cpu time     40.5244: real time     40.8764
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1151: real time      0.1163
    --------------------------------------------
      LOOP:  cpu time     42.6065: real time     42.9715

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2452790E-03  (-0.2166957E-03)
 number of electron      15.0000000 magnetization      -0.0002904
 augmentation part       -0.0047101 magnetization      -0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       375.53963166
  -Hartree energ DENC   =      -673.95333950
  -exchange      EXHF   =        33.22793327
  -V(xc)+E(xc)   XCENC  =       -83.58873887
  PAW double counting   =    101291.76482874  -101190.81077691
  entropy T*S    EENTRO =        -0.00531832
  eigenvalues    EBANDS =       -34.90606744
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15051611 eV

  energy without entropy =      -14.14519779  energy(sigma->0) =      -14.14874334
  exchange ACFDT corr.  =        -0.00610334  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  14)  ---------------------------------------


    POTLOK:  cpu time      0.7240: real time      0.7305
    SETDIJ:  cpu time      1.2430: real time      1.2484
    TRIAL :  cpu time     40.3613: real time     40.7122
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1154: real time      0.1168
    --------------------------------------------
      LOOP:  cpu time     42.4453: real time     42.8096

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1640391E-03  (-0.1041654E-03)
 number of electron      15.0000000 magnetization      -0.0002820
 augmentation part       -0.0045461 magnetization      -0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       375.53963166
  -Hartree energ DENC   =      -674.05485191
  -exchange      EXHF   =        33.22826847
  -V(xc)+E(xc)   XCENC  =       -83.58873323
  PAW double counting   =    101705.21391938  -101604.26013241
  entropy T*S    EENTRO =        -0.00527301
  eigenvalues    EBANDS =       -34.80484803
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15068015 eV

  energy without entropy =      -14.14540714  energy(sigma->0) =      -14.14892248
  exchange ACFDT corr.  =        -0.00605302  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  15)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7293
    SETDIJ:  cpu time      1.2407: real time      1.2464
    TRIAL :  cpu time     40.5402: real time     40.8923
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1153: real time      0.1166
    --------------------------------------------
      LOOP:  cpu time     42.6213: real time     42.9862

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7671269E-04  (-0.8576168E-04)
 number of electron      15.0000000 magnetization      -0.0002742
 augmentation part       -0.0044067 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       375.53963166
  -Hartree energ DENC   =      -674.14452200
  -exchange      EXHF   =        33.22859534
  -V(xc)+E(xc)   XCENC  =       -83.58871440
  PAW double counting   =    102060.74739236  -101959.79380569
  entropy T*S    EENTRO =        -0.00522226
  eigenvalues    EBANDS =       -34.71544538
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15075686 eV

  energy without entropy =      -14.14553460  energy(sigma->0) =      -14.14901611
  exchange ACFDT corr.  =        -0.00601031  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  16)  ---------------------------------------


    POTLOK:  cpu time      0.7245: real time      0.7304
    SETDIJ:  cpu time      1.2405: real time      1.2458
    TRIAL :  cpu time     40.4072: real time     40.7564
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1155: real time      0.1167
    --------------------------------------------
      LOOP:  cpu time     42.4894: real time     42.8511

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6261730E-04  (-0.5000228E-04)
 number of electron      15.0000000 magnetization      -0.0002668
 augmentation part       -0.0042884 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       375.53963166
  -Hartree energ DENC   =      -674.13678873
  -exchange      EXHF   =        33.22863534
  -V(xc)+E(xc)   XCENC  =       -83.58878349
  PAW double counting   =    102363.02346021  -102262.07006255
  entropy T*S    EENTRO =        -0.00517186
  eigenvalues    EBANDS =       -34.72307391
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15081948 eV

  energy without entropy =      -14.14564761  energy(sigma->0) =      -14.14909552
  exchange ACFDT corr.  =        -0.00596506  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  17)  ---------------------------------------


    POTLOK:  cpu time      0.7240: real time      0.7301
    SETDIJ:  cpu time      1.2420: real time      1.2473
    TRIAL :  cpu time     40.3439: real time     40.6940
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1160: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time     42.4277: real time     42.7904

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4157705E-04  (-0.3349977E-04)
 number of electron      15.0000000 magnetization      -0.0002598
 augmentation part       -0.0041874 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       375.53963166
  -Hartree energ DENC   =      -674.09100007
  -exchange      EXHF   =        33.22852686
  -V(xc)+E(xc)   XCENC  =       -83.58888747
  PAW double counting   =    102618.79439036  -102517.84108925
  entropy T*S    EENTRO =        -0.00513181
  eigenvalues    EBANDS =       -34.76864552
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15086106 eV

  energy without entropy =      -14.14572924  energy(sigma->0) =      -14.14915045
  exchange ACFDT corr.  =        -0.00592122  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  18)  ---------------------------------------


    POTLOK:  cpu time      0.7243: real time      0.7304
    SETDIJ:  cpu time      1.2467: real time      1.2521
    TRIAL :  cpu time     40.6140: real time     40.9664
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1148: real time      0.1161
    --------------------------------------------
      LOOP:  cpu time     42.7014: real time     43.0665

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2657693E-04  (-0.2624474E-04)
 number of electron      15.0000000 magnetization      -0.0002532
 augmentation part       -0.0041007 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       375.53963166
  -Hartree energ DENC   =      -674.07676258
  -exchange      EXHF   =        33.22846653
  -V(xc)+E(xc)   XCENC  =       -83.58895608
  PAW double counting   =    102836.98441453  -102736.03125209
  entropy T*S    EENTRO =        -0.00510258
  eigenvalues    EBANDS =       -34.78268203
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15088763 eV

  energy without entropy =      -14.14578505  energy(sigma->0) =      -14.14918677
  exchange ACFDT corr.  =        -0.00588609  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  19)  ---------------------------------------


    POTLOK:  cpu time      0.7238: real time      0.7299
    SETDIJ:  cpu time      1.2446: real time      1.2501
    TRIAL :  cpu time     40.3397: real time     40.6882
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1148: real time      0.1160
    --------------------------------------------
      LOOP:  cpu time     42.4246: real time     42.7859

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2120499E-04  (-0.1686784E-04)
 number of electron      15.0000000 magnetization      -0.0002469
 augmentation part       -0.0040281 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       375.53963166
  -Hartree energ DENC   =      -674.09433789
  -exchange      EXHF   =        33.22847808
  -V(xc)+E(xc)   XCENC  =       -83.58898679
  PAW double counting   =    103024.43112140  -102923.47809848
  entropy T*S    EENTRO =        -0.00507820
  eigenvalues    EBANDS =       -34.76499850
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15090884 eV

  energy without entropy =      -14.14583064  energy(sigma->0) =      -14.14921611
  exchange ACFDT corr.  =        -0.00585995  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  20)  ---------------------------------------


    POTLOK:  cpu time      0.7241: real time      0.7300
    SETDIJ:  cpu time      1.2440: real time      1.2492
    TRIAL :  cpu time     40.8723: real time     41.2249
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1149: real time      0.1162
    --------------------------------------------
      LOOP:  cpu time     42.9574: real time     43.3223

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1429819E-04  (-0.1274708E-04)
 number of electron      15.0000000 magnetization      -0.0002410
 augmentation part       -0.0039684 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       375.53963166
  -Hartree energ DENC   =      -674.10894074
  -exchange      EXHF   =        33.22848941
  -V(xc)+E(xc)   XCENC  =       -83.58901221
  PAW double counting   =    103182.11664676  -103081.16368993
  entropy T*S    EENTRO =        -0.00505588
  eigenvalues    EBANDS =       -34.75035413
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15092314 eV

  energy without entropy =      -14.14586725  energy(sigma->0) =      -14.14923784
  exchange ACFDT corr.  =        -0.00583819  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  21)  ---------------------------------------


    POTLOK:  cpu time      0.7238: real time      0.7298
    SETDIJ:  cpu time      1.2457: real time      1.2509
    TRIAL :  cpu time     40.8751: real time     41.2284
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1152: real time      0.1164
    --------------------------------------------
      LOOP:  cpu time     42.9614: real time     43.3274

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1046887E-04  (-0.9233287E-05)
 number of electron      15.0000000 magnetization      -0.0002353
 augmentation part       -0.0039202 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       375.53963166
  -Hartree energ DENC   =      -674.10582326
  -exchange      EXHF   =        33.22846724
  -V(xc)+E(xc)   XCENC  =       -83.58904583
  PAW double counting   =    103312.23745923  -103211.28455458
  entropy T*S    EENTRO =        -0.00503675
  eigenvalues    EBANDS =       -34.75339642
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15093360 eV

  energy without entropy =      -14.14589686  energy(sigma->0) =      -14.14925469
  exchange ACFDT corr.  =        -0.00581860  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  22)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7294
    SETDIJ:  cpu time      1.2448: real time      1.2502
    TRIAL :  cpu time     40.2558: real time     40.6038
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.1761: real time     40.5245
    CHARGE:  cpu time      0.1143: real time      0.1157
    --------------------------------------------
      LOOP:  cpu time     82.5162: real time     83.2254

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7695009E-05  (-0.6622057E-05)
 number of electron      15.0000000 magnetization      -0.0002298
 augmentation part       -0.0038814 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       375.53963166
  -Hartree energ DENC   =      -674.09702975
  -exchange      EXHF   =        33.22843415
  -V(xc)+E(xc)   XCENC  =       -83.58907692
  PAW double counting   =    103417.92055771  -103316.96769735
  entropy T*S    EENTRO =        -0.00502157
  eigenvalues    EBANDS =       -34.76211338
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15094130 eV

  energy without entropy =      -14.14591973  energy(sigma->0) =      -14.14926744
  exchange ACFDT corr.  =        -0.00580188  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.2354


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7761       2 -69.8667       3 -69.5924       4 -69.8632       5 -69.7721
 
 
 
 E-fermi :   3.3764     XC(G=0):  -5.1287     alpha+bet : -8.9779

 Fermi energy:         3.3763921828

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7562      1.00000
      2      -9.9953      1.00000
      3      -8.5464      1.00000
      4      -6.6730      1.00000
      5      -4.3810      1.00000
      6      -1.5482      1.00000
      7       1.5126      1.00000
      8       4.5946     -0.00000
      9       5.3688     -0.00000
     10       7.9026     -0.00000
     11       7.9552     -0.00000
     12      11.8850      0.00000
     13      12.1490      0.00000
     14      16.2002      0.00000
     15      16.2446      0.00000
     16      16.3466      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9220      1.00000
      2      -9.1591      1.00000
      3      -7.7079      1.00000
      4      -5.8228      1.00000
      5      -3.5185      1.00000
      6      -0.7012      1.00000
      7       2.3621      1.00000
      8       5.3133     -0.00000
      9       6.0629     -0.00000
     10       8.4754     -0.00000
     11       8.6008     -0.00000
     12       9.8083      0.00000
     13      10.2763      0.00000
     14      11.4280      0.00000
     15      12.4901      0.00000
     16      12.7819      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9220      1.00000
      2      -9.1591      1.00000
      3      -7.7079      1.00000
      4      -5.8228      1.00000
      5      -3.5185      1.00000
      6      -0.7012      1.00000
      7       2.3621      1.00000
      8       5.3133     -0.00000
      9       6.0629     -0.00000
     10       8.4754     -0.00000
     11       8.6008     -0.00000
     12       9.8082      0.00000
     13      10.2763      0.00000
     14      11.4280      0.00000
     15      12.6445      0.00000
     16      12.8384      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9220      1.00000
      2      -9.1591      1.00000
      3      -7.7079      1.00000
      4      -5.8228      1.00000
      5      -3.5185      1.00000
      6      -0.7012      1.00000
      7       2.3621      1.00000
      8       5.3133     -0.00000
      9       6.0629     -0.00000
     10       8.4754     -0.00000
     11       8.6008     -0.00000
     12       9.8083      0.00000
     13      10.2762      0.00000
     14      11.4280      0.00000
     15      12.4930      0.00000
     16      12.7967      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4156      1.00000
      2      -6.6450      1.00000
      3      -5.1900      1.00000
      4      -3.2770      1.00000
      5      -0.9833      1.00000
      6       1.6509      1.00000
      7       2.6354      1.00000
      8       3.5238      0.02873
      9       4.8099     -0.00000
     10       5.0673     -0.00000
     11       6.6162     -0.00000
     12       7.6258     -0.00000
     13       8.1701     -0.00000
     14       8.6593     -0.00000
     15      10.5061      0.00000
     16      10.8152      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4156      1.00000
      2      -6.6450      1.00000
      3      -5.1900      1.00000
      4      -3.2770      1.00000
      5      -0.9833      1.00000
      6       1.6509      1.00000
      7       2.6354      1.00000
      8       3.5238      0.02877
      9       4.8099     -0.00000
     10       5.0673     -0.00000
     11       6.6162     -0.00000
     12       7.6258     -0.00000
     13       8.1701     -0.00000
     14       8.6593     -0.00000
     15      10.5033      0.00000
     16      10.8030      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4156      1.00000
      2      -6.6450      1.00000
      3      -5.1900      1.00000
      4      -3.2770      1.00000
      5      -0.9833      1.00000
      6       1.6509      1.00000
      7       2.6354      1.00000
      8       3.5238      0.02875
      9       4.8099     -0.00000
     10       5.0673     -0.00000
     11       6.6162     -0.00000
     12       7.6259     -0.00000
     13       8.1701     -0.00000
     14       8.6593     -0.00000
     15      10.5098      0.00000
     16      10.8141      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2323      1.00000
      2      -3.2181      1.00000
      3      -2.4691      1.00000
      4      -2.4230      1.00000
      5      -1.2469      1.00000
      6      -0.8509      1.00000
      7       0.7412      1.00000
      8       1.4639      1.00000
      9       3.3062      0.77441
     10       3.4614      0.16801
     11       5.7296     -0.00000
     12       6.0506     -0.00000
     13       8.2963     -0.00000
     14       8.8230     -0.00000
     15      10.5145      0.00000
     16      10.5335      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2323      1.00000
      2      -3.2181      1.00000
      3      -2.4691      1.00000
      4      -2.4230      1.00000
      5      -1.2469      1.00000
      6      -0.8509      1.00000
      7       0.7412      1.00000
      8       1.4639      1.00000
      9       3.3061      0.77469
     10       3.4614      0.16792
     11       5.7296     -0.00000
     12       6.0506     -0.00000
     13       8.2962     -0.00000
     14       8.8230     -0.00000
     15      10.5511      0.00000
     16      10.8056      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2323      1.00000
      2      -3.2181      1.00000
      3      -2.4691      1.00000
      4      -2.4230      1.00000
      5      -1.2469      1.00000
      6      -0.8508      1.00000
      7       0.7413      1.00000
      8       1.4638      1.00000
      9       3.3061      0.77495
     10       3.4615      0.16748
     11       5.7296     -0.00000
     12       6.0507     -0.00000
     13       8.2962     -0.00000
     14       8.8230     -0.00000
     15      10.4089      0.00000
     16      10.5719      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2515      1.00000
      2      -7.4845      1.00000
      3      -6.0300      1.00000
      4      -4.1224      1.00000
      5      -1.8112      1.00000
      6       0.9674      1.00000
      7       3.8976     -0.00071
      8       6.0945     -0.00000
      9       6.5890     -0.00000
     10       7.2610     -0.00000
     11       7.3582     -0.00000
     12       7.4560     -0.00000
     13       7.5670     -0.00000
     14       8.4123     -0.00000
     15       8.7948     -0.00000
     16      10.0602      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2515      1.00000
      2      -7.4845      1.00000
      3      -6.0300      1.00000
      4      -4.1224      1.00000
      5      -1.8112      1.00000
      6       0.9674      1.00000
      7       3.8977     -0.00070
      8       6.0945     -0.00000
      9       6.5890     -0.00000
     10       7.2609     -0.00000
     11       7.3582     -0.00000
     12       7.4560     -0.00000
     13       7.5670     -0.00000
     14       8.4124     -0.00000
     15       8.7946     -0.00000
     16      10.0590      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2515      1.00000
      2      -7.4845      1.00000
      3      -6.0300      1.00000
      4      -4.1224      1.00000
      5      -1.8112      1.00000
      6       0.9674      1.00000
      7       3.8977     -0.00070
      8       6.0945     -0.00000
      9       6.5890     -0.00000
     10       7.2609     -0.00000
     11       7.3582     -0.00000
     12       7.4560     -0.00000
     13       7.5670     -0.00000
     14       8.4123     -0.00000
     15       8.7947     -0.00000
     16      10.0522      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8951      1.00000
      2      -4.1237      1.00000
      3      -2.6822      1.00000
      4      -0.7992      1.00000
      5       0.1047      1.00000
      6       0.7151      1.00000
      7       1.6728      1.00000
      8       2.5935      1.00000
      9       4.1473     -0.00000
     10       4.3696     -0.00000
     11       5.0249     -0.00000
     12       5.7371     -0.00000
     13       6.5904     -0.00000
     14       7.3667     -0.00000
     15       7.4667     -0.00000
     16       8.9097      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8951      1.00000
      2      -4.1237      1.00000
      3      -2.6822      1.00000
      4      -0.7992      1.00000
      5       0.1047      1.00000
      6       0.7151      1.00000
      7       1.6728      1.00000
      8       2.5935      1.00000
      9       4.1473     -0.00000
     10       4.3696     -0.00000
     11       5.0249     -0.00000
     12       5.7371     -0.00000
     13       6.5904     -0.00000
     14       7.3667     -0.00000
     15       7.4667     -0.00000
     16       8.9066      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8951      1.00000
      2      -4.1237      1.00000
      3      -2.6822      1.00000
      4      -0.7992      1.00000
      5       0.1047      1.00000
      6       0.7151      1.00000
      7       1.6728      1.00000
      8       2.5935      1.00000
      9       4.1473     -0.00000
     10       4.3696     -0.00000
     11       5.0249     -0.00000
     12       5.7371     -0.00000
     13       6.5904     -0.00000
     14       7.3667     -0.00000
     15       7.4667     -0.00000
     16       8.9501      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8951      1.00000
      2      -4.1237      1.00000
      3      -2.6822      1.00000
      4      -0.7992      1.00000
      5       0.1047      1.00000
      6       0.7151      1.00000
      7       1.6728      1.00000
      8       2.5935      1.00000
      9       4.1473     -0.00000
     10       4.3696     -0.00000
     11       5.0249     -0.00000
     12       5.7371     -0.00000
     13       6.5904     -0.00000
     14       7.3667     -0.00000
     15       7.4668     -0.00000
     16       8.8531      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8951      1.00000
      2      -4.1237      1.00000
      3      -2.6822      1.00000
      4      -0.7992      1.00000
      5       0.1047      1.00000
      6       0.7151      1.00000
      7       1.6729      1.00000
      8       2.5935      1.00000
      9       4.1473     -0.00000
     10       4.3696     -0.00000
     11       5.0249     -0.00000
     12       5.7371     -0.00000
     13       6.5904     -0.00000
     14       7.3667     -0.00000
     15       7.4667     -0.00000
     16       8.9519      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8951      1.00000
      2      -4.1237      1.00000
      3      -2.6822      1.00000
      4      -0.7992      1.00000
      5       0.1047      1.00000
      6       0.7151      1.00000
      7       1.6728      1.00000
      8       2.5935      1.00000
      9       4.1473     -0.00000
     10       4.3696     -0.00000
     11       5.0249     -0.00000
     12       5.7371     -0.00000
     13       6.5904     -0.00000
     14       7.3667     -0.00000
     15       7.4667     -0.00000
     16       8.9544      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6965      1.00000
      2      -0.6879      1.00000
      3      -0.6598      1.00000
      4       0.0316      1.00000
      5       0.0436      1.00000
      6       0.0490      1.00000
      7       1.1350      1.00000
      8       1.1461      1.00000
      9       1.8161      1.00000
     10       2.7640      1.00007
     11       4.1784     -0.00000
     12       4.1870     -0.00000
     13       5.9316     -0.00000
     14       5.9367     -0.00000
     15       5.9465     -0.00000
     16       8.0783     -0.00000
 Fermi energy:         3.3763921828

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7563      1.00000
      2      -9.9954      1.00000
      3      -8.5465      1.00000
      4      -6.6731      1.00000
      5      -4.3812      1.00000
      6      -1.5483      1.00000
      7       1.5126      1.00000
      8       4.5946     -0.00000
      9       5.3688     -0.00000
     10       7.9026     -0.00000
     11       7.9551     -0.00000
     12      11.8850      0.00000
     13      12.1490      0.00000
     14      16.1820      0.00000
     15      16.3168      0.00000
     16      16.4736      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9221      1.00000
      2      -9.1592      1.00000
      3      -7.7080      1.00000
      4      -5.8229      1.00000
      5      -3.5187      1.00000
      6      -0.7013      1.00000
      7       2.3620      1.00000
      8       5.3132     -0.00000
      9       6.0629     -0.00000
     10       8.4754     -0.00000
     11       8.6007     -0.00000
     12       9.8082      0.00000
     13      10.2762      0.00000
     14      11.4280      0.00000
     15      12.4962      0.00000
     16      12.8078      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9221      1.00000
      2      -9.1592      1.00000
      3      -7.7080      1.00000
      4      -5.8229      1.00000
      5      -3.5187      1.00000
      6      -0.7013      1.00000
      7       2.3620      1.00000
      8       5.3132     -0.00000
      9       6.0629     -0.00000
     10       8.4754     -0.00000
     11       8.6007     -0.00000
     12       9.8082      0.00000
     13      10.2762      0.00000
     14      11.4280      0.00000
     15      12.4916      0.00000
     16      12.8041      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9221      1.00000
      2      -9.1592      1.00000
      3      -7.7080      1.00000
      4      -5.8229      1.00000
      5      -3.5187      1.00000
      6      -0.7013      1.00000
      7       2.3620      1.00000
      8       5.3132     -0.00000
      9       6.0629     -0.00000
     10       8.4754     -0.00000
     11       8.6007     -0.00000
     12       9.8082      0.00000
     13      10.2762      0.00000
     14      11.4280      0.00000
     15      12.4970      0.00000
     16      12.8032      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4157      1.00000
      2      -6.6451      1.00000
      3      -5.1900      1.00000
      4      -3.2771      1.00000
      5      -0.9835      1.00000
      6       1.6508      1.00000
      7       2.6353      1.00000
      8       3.5237      0.02903
      9       4.8098     -0.00000
     10       5.0672     -0.00000
     11       6.6161     -0.00000
     12       7.6258     -0.00000
     13       8.1700     -0.00000
     14       8.6590     -0.00000
     15      10.5076      0.00000
     16      10.8128      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4157      1.00000
      2      -6.6450      1.00000
      3      -5.1900      1.00000
      4      -3.2771      1.00000
      5      -0.9835      1.00000
      6       1.6508      1.00000
      7       2.6353      1.00000
      8       3.5237      0.02898
      9       4.8098     -0.00000
     10       5.0672     -0.00000
     11       6.6161     -0.00000
     12       7.6258     -0.00000
     13       8.1700     -0.00000
     14       8.6591     -0.00000
     15      10.5054      0.00000
     16      10.8040      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4157      1.00000
      2      -6.6450      1.00000
      3      -5.1900      1.00000
      4      -3.2771      1.00000
      5      -0.9835      1.00000
      6       1.6508      1.00000
      7       2.6353      1.00000
      8       3.5237      0.02895
      9       4.8098     -0.00000
     10       5.0672     -0.00000
     11       6.6161     -0.00000
     12       7.6258     -0.00000
     13       8.1700     -0.00000
     14       8.6590     -0.00000
     15      10.5101      0.00000
     16      10.8155      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2324      1.00000
      2      -3.2182      1.00000
      3      -2.4692      1.00000
      4      -2.4231      1.00000
      5      -1.2470      1.00000
      6      -0.8509      1.00000
      7       0.7412      1.00000
      8       1.4636      1.00000
      9       3.3057      0.77667
     10       3.4612      0.16827
     11       5.7294     -0.00000
     12       6.0506     -0.00000
     13       8.2961     -0.00000
     14       8.8230     -0.00000
     15      10.4701      0.00000
     16      10.5549      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2324      1.00000
      2      -3.2182      1.00000
      3      -2.4692      1.00000
      4      -2.4231      1.00000
      5      -1.2470      1.00000
      6      -0.8509      1.00000
      7       0.7412      1.00000
      8       1.4636      1.00000
      9       3.3057      0.77658
     10       3.4612      0.16820
     11       5.7294     -0.00000
     12       6.0506     -0.00000
     13       8.2961     -0.00000
     14       8.8230     -0.00000
     15      10.4083      0.00000
     16      10.5727      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2324      1.00000
      2      -3.2182      1.00000
      3      -2.4692      1.00000
      4      -2.4231      1.00000
      5      -1.2470      1.00000
      6      -0.8509      1.00000
      7       0.7412      1.00000
      8       1.4637      1.00000
      9       3.3058      0.77615
     10       3.4612      0.16845
     11       5.7294     -0.00000
     12       6.0505     -0.00000
     13       8.2961     -0.00000
     14       8.8230     -0.00000
     15      10.4064      0.00000
     16      10.5731      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2516      1.00000
      2      -7.4846      1.00000
      3      -6.0301      1.00000
      4      -4.1225      1.00000
      5      -1.8114      1.00000
      6       0.9673      1.00000
      7       3.8976     -0.00071
      8       6.0944     -0.00000
      9       6.5890     -0.00000
     10       7.2609     -0.00000
     11       7.3582     -0.00000
     12       7.4559     -0.00000
     13       7.5669     -0.00000
     14       8.4123     -0.00000
     15       8.7946     -0.00000
     16      10.0582      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2516      1.00000
      2      -7.4846      1.00000
      3      -6.0301      1.00000
      4      -4.1225      1.00000
      5      -1.8114      1.00000
      6       0.9673      1.00000
      7       3.8976     -0.00071
      8       6.0944     -0.00000
      9       6.5890     -0.00000
     10       7.2609     -0.00000
     11       7.3582     -0.00000
     12       7.4559     -0.00000
     13       7.5669     -0.00000
     14       8.4123     -0.00000
     15       8.7947     -0.00000
     16      10.0539      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2516      1.00000
      2      -7.4846      1.00000
      3      -6.0301      1.00000
      4      -4.1225      1.00000
      5      -1.8114      1.00000
      6       0.9673      1.00000
      7       3.8975     -0.00071
      8       6.0944     -0.00000
      9       6.5890     -0.00000
     10       7.2609     -0.00000
     11       7.3582     -0.00000
     12       7.4559     -0.00000
     13       7.5669     -0.00000
     14       8.4122     -0.00000
     15       8.7946     -0.00000
     16      10.0581      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8952      1.00000
      2      -4.1238      1.00000
      3      -2.6823      1.00000
      4      -0.7993      1.00000
      5       0.1046      1.00000
      6       0.7150      1.00000
      7       1.6727      1.00000
      8       2.5934      1.00000
      9       4.1471     -0.00000
     10       4.3695     -0.00000
     11       5.0248     -0.00000
     12       5.7370     -0.00000
     13       6.5902     -0.00000
     14       7.3666     -0.00000
     15       7.4667     -0.00000
     16       8.8876      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8952      1.00000
      2      -4.1238      1.00000
      3      -2.6823      1.00000
      4      -0.7993      1.00000
      5       0.1046      1.00000
      6       0.7150      1.00000
      7       1.6727      1.00000
      8       2.5934      1.00000
      9       4.1472     -0.00000
     10       4.3696     -0.00000
     11       5.0248     -0.00000
     12       5.7370     -0.00000
     13       6.5902     -0.00000
     14       7.3666     -0.00000
     15       7.4667     -0.00000
     16       8.8567      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8952      1.00000
      2      -4.1238      1.00000
      3      -2.6822      1.00000
      4      -0.7993      1.00000
      5       0.1046      1.00000
      6       0.7150      1.00000
      7       1.6727      1.00000
      8       2.5934      1.00000
      9       4.1472     -0.00000
     10       4.3695     -0.00000
     11       5.0248     -0.00000
     12       5.7370     -0.00000
     13       6.5902     -0.00000
     14       7.3665     -0.00000
     15       7.4667     -0.00000
     16       8.8703      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8952      1.00000
      2      -4.1238      1.00000
      3      -2.6823      1.00000
      4      -0.7993      1.00000
      5       0.1046      1.00000
      6       0.7150      1.00000
      7       1.6727      1.00000
      8       2.5934      1.00000
      9       4.1472     -0.00000
     10       4.3695     -0.00000
     11       5.0248     -0.00000
     12       5.7370     -0.00000
     13       6.5902     -0.00000
     14       7.3666     -0.00000
     15       7.4667     -0.00000
     16       8.9244      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8952      1.00000
      2      -4.1238      1.00000
      3      -2.6823      1.00000
      4      -0.7993      1.00000
      5       0.1046      1.00000
      6       0.7150      1.00000
      7       1.6727      1.00000
      8       2.5934      1.00000
      9       4.1472     -0.00000
     10       4.3695     -0.00000
     11       5.0248     -0.00000
     12       5.7370     -0.00000
     13       6.5902     -0.00000
     14       7.3666     -0.00000
     15       7.4667     -0.00000
     16       8.8605      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8952      1.00000
      2      -4.1238      1.00000
      3      -2.6823      1.00000
      4      -0.7993      1.00000
      5       0.1046      1.00000
      6       0.7150      1.00000
      7       1.6727      1.00000
      8       2.5934      1.00000
      9       4.1472     -0.00000
     10       4.3695     -0.00000
     11       5.0248     -0.00000
     12       5.7370     -0.00000
     13       6.5902     -0.00000
     14       7.3666     -0.00000
     15       7.4667     -0.00000
     16       8.8991      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6966      1.00000
      2      -0.6880      1.00000
      3      -0.6598      1.00000
      4       0.0316      1.00000
      5       0.0435      1.00000
      6       0.0489      1.00000
      7       1.1349      1.00000
      8       1.1460      1.00000
      9       1.8160      1.00000
     10       2.7640      1.00007
     11       4.1783     -0.00000
     12       4.1869     -0.00000
     13       5.9314     -0.00000
     14       5.9364     -0.00000
     15       5.9464     -0.00000
     16       8.0761     -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  23.488   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  15.760   0.000   0.000
 -0.006  -0.010   0.000   5.470  -0.000   0.000  15.768  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.760
 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  23.488  -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  15.760   0.000   0.000
 -0.006  -0.010  -0.000   5.470   0.000   0.000  15.768   0.000
  0.000   0.000   0.000   0.000   5.467   0.000   0.000  15.760
 total augmentation occupancy for first ion, spin component:           1
117.474 -62.735  -0.000  -0.132  -0.000   0.000  -0.015   0.000
-62.735  33.502   0.000   0.061   0.000  -0.000   0.009  -0.000
 -0.000   0.000   2.092  -0.000  -0.000  -0.325   0.000   0.000
 -0.132   0.061  -0.000   1.660  -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
 -0.015   0.009   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
 -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     33.1854: real time     33.4340
    FORNL :  cpu time      0.3815: real time      0.3870
    FORCOR:  cpu time      1.9687: real time      1.9800
    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
 -----------------------------------------------------------------------------------------------
   0.352E-04 -.543E-05 0.179E+03   0.438E-13 0.276E-13 -.178E+03   -.383E-04 0.531E-05 -.117E+01
   0.216E-04 -.154E-04 0.872E+02   -.977E-14 -.322E-14 -.881E+02   -.221E-04 0.224E-04 0.102E+01
   -.122E-04 0.581E-05 0.747E-01   -.117E-12 -.701E-13 -.666E-01   0.142E-04 -.575E-05 -.410E-01
   -.229E-04 0.258E-04 -.876E+02   0.124E-12 0.770E-13 0.885E+02   0.344E-04 -.282E-04 -.919E+00
   0.156E-03 -.310E-04 -.179E+03   -.499E-13 -.280E-13 0.178E+03   -.169E-03 0.359E-04 0.111E+01
 -----------------------------------------------------------------------------------------------
   0.186E-03 -.212E-04 -.150E-01   -.971E-14 0.313E-14 -.284E-13   -.181E-03 0.297E-04 0.480E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000003     -0.000002     -0.104585
      0.00000      0.00000      2.33311        -0.000000      0.000005      0.125417
      1.42873      0.82488      4.72450         0.000002     -0.000002     -0.029711
      2.85746      1.64976      7.10539         0.000011     -0.000004     -0.049151
      0.00000      0.00000      9.45217        -0.000010      0.000003      0.058030
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000010     -0.010266


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.15094130 eV

  energy  without entropy=      -14.14591973  energy(sigma->0) =      -14.14926744
 
 d Force = 0.5104942E-02[ 0.497E-03, 0.971E-02]  d Energy = 0.5548418E-02-0.443E-03
 d Force = 0.2624213E+02[ 0.260E+02, 0.265E+02]  d Ewald  = 0.2624221E+02-0.770E-04


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


    POTLOK:  cpu time      1.9733: real time      1.9849


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.322E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  19.6034
 eigenvalue spectrum of G is 19.6034


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


    WAVPRE:  cpu time      0.0060: real time      0.0529
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0227: real time      0.0228
    POTLOK:  cpu time      1.9731: real time      1.9851
    EDDIAG:  cpu time     40.1007: real time     40.4509
    CHARGE:  cpu time      0.1151: real time      0.1164
 writing wavefunctions
     LOOP+:  cpu time   1059.8741: real time   1069.1319


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


    POTLOK:  cpu time      0.7242: real time      0.7302
    SETDIJ:  cpu time      1.2350: real time      1.2403
    TRIAL :  cpu time     40.7765: real time     41.1307
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1151: real time      0.1164
    --------------------------------------------
      LOOP:  cpu time     42.8552: real time     43.2227

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1064466E+00  (-0.4808674E-01)
 number of electron      15.0000000 magnetization      -0.0002236
 augmentation part       -0.0052206 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.76133887
  -Hartree energ DENC   =      -685.21268150
  -exchange      EXHF   =        33.26936080
  -V(xc)+E(xc)   XCENC  =       -83.57304352
  PAW double counting   =    101131.47422797  -101030.52332012
  entropy T*S    EENTRO =        -0.00818396
  eigenvalues    EBANDS =       -38.81420401
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.04448705 eV

  energy without entropy =      -14.03630309  energy(sigma->0) =      -14.04175906
  exchange ACFDT corr.  =        -0.00804033  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7237: real time      0.7298
    SETDIJ:  cpu time      1.2454: real time      1.2509
    TRIAL :  cpu time     41.1993: real time     41.5604
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1148: real time      0.1162
    --------------------------------------------
      LOOP:  cpu time     43.2850: real time     43.6590

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3706795E-01  (-0.3499950E-01)
 number of electron      15.0000000 magnetization      -0.0002268
 augmentation part       -0.0050044 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.76133887
  -Hartree energ DENC   =      -688.58769478
  -exchange      EXHF   =        33.28386173
  -V(xc)+E(xc)   XCENC  =       -83.56776203
  PAW double counting   =    101060.24823894  -100959.29760760
  entropy T*S    EENTRO =        -0.00858443
  eigenvalues    EBANDS =       -35.49513041
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.08155500 eV

  energy without entropy =      -14.07297058  energy(sigma->0) =      -14.07869353
  exchange ACFDT corr.  =        -0.00860297  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7240: real time      0.7301
    SETDIJ:  cpu time      1.2466: real time      1.2521
    TRIAL :  cpu time     40.5131: real time     40.8648
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1148: real time      0.1161
    --------------------------------------------
      LOOP:  cpu time     42.6003: real time     42.9648

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2752243E-01  (-0.2437594E-01)
 number of electron      15.0000000 magnetization      -0.0002263
 augmentation part       -0.0047670 magnetization      -0.0000022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.76133887
  -Hartree energ DENC   =      -690.31067783
  -exchange      EXHF   =        33.29505168
  -V(xc)+E(xc)   XCENC  =       -83.56383453
  PAW double counting   =    101026.10298451  -100925.15241350
  entropy T*S    EENTRO =        -0.00858645
  eigenvalues    EBANDS =       -33.81432646
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.10907743 eV

  energy without entropy =      -14.10049098  energy(sigma->0) =      -14.10621528
  exchange ACFDT corr.  =        -0.00927894  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7296
    SETDIJ:  cpu time      1.2453: real time      1.2507
    TRIAL :  cpu time     40.6323: real time     40.9843
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1152: real time      0.1164
    --------------------------------------------
      LOOP:  cpu time     42.7179: real time     43.0828

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1914996E-01  (-0.1274594E-01)
 number of electron      15.0000000 magnetization      -0.0002237
 augmentation part       -0.0045325 magnetization      -0.0000037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.76133887
  -Hartree energ DENC   =      -689.61199744
  -exchange      EXHF   =        33.29795175
  -V(xc)+E(xc)   XCENC  =       -83.56304830
  PAW double counting   =    101080.53000896  -100979.57929266
  entropy T*S    EENTRO =        -0.00848023
  eigenvalues    EBANDS =       -34.53598637
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.12822739 eV

  energy without entropy =      -14.11974716  energy(sigma->0) =      -14.12540065
  exchange ACFDT corr.  =        -0.00920878  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7300
    SETDIJ:  cpu time      1.2483: real time      1.2537
    TRIAL :  cpu time     40.4056: real time     40.7555
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.1149: real time      0.1161
    --------------------------------------------
      LOOP:  cpu time     42.4943: real time     42.8570

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9327383E-02  (-0.6343355E-02)
 number of electron      15.0000000 magnetization      -0.0002208
 augmentation part       -0.0043081 magnetization      -0.0000040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.76133887
  -Hartree energ DENC   =      -688.60429617
  -exchange      EXHF   =        33.29714664
  -V(xc)+E(xc)   XCENC  =       -83.56353571
  PAW double counting   =    101225.50886102  -101124.55791638
  entropy T*S    EENTRO =        -0.00846875
  eigenvalues    EBANDS =       -35.55205707
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.13755478 eV

  energy without entropy =      -14.12908603  energy(sigma->0) =      -14.13473186
  exchange ACFDT corr.  =        -0.00906248  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7244: real time      0.7305
    SETDIJ:  cpu time      1.2470: real time      1.2524
    TRIAL :  cpu time     40.7883: real time     41.1394
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1150: real time      0.1163
    --------------------------------------------
      LOOP:  cpu time     42.8765: real time     43.2404

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4957798E-02  (-0.3804738E-02)
 number of electron      15.0000000 magnetization      -0.0002186
 augmentation part       -0.0041007 magnetization      -0.0000031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.76133887
  -Hartree energ DENC   =      -688.56876293
  -exchange      EXHF   =        33.29648001
  -V(xc)+E(xc)   XCENC  =       -83.56379864
  PAW double counting   =    101444.55918634  -101343.60813735
  entropy T*S    EENTRO =        -0.00851745
  eigenvalues    EBANDS =       -35.59173438
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14251257 eV

  energy without entropy =      -14.13399512  energy(sigma->0) =      -14.13967342
  exchange ACFDT corr.  =        -0.00898314  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7238: real time      0.7300
    SETDIJ:  cpu time      1.2462: real time      1.2516
    TRIAL :  cpu time     40.8660: real time     41.2184
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1151: real time      0.1165
    --------------------------------------------
      LOOP:  cpu time     42.9528: real time     43.3180

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2812750E-02  (-0.1874409E-02)
 number of electron      15.0000000 magnetization      -0.0002176
 augmentation part       -0.0039181 magnetization      -0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.76133887
  -Hartree energ DENC   =      -689.01761234
  -exchange      EXHF   =        33.29615830
  -V(xc)+E(xc)   XCENC  =       -83.56385195
  PAW double counting   =    101708.51388493  -101607.56277258
  entropy T*S    EENTRO =        -0.00853358
  eigenvalues    EBANDS =       -35.14533735
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14532532 eV

  energy without entropy =      -14.13679175  energy(sigma->0) =      -14.14248080
  exchange ACFDT corr.  =        -0.00903594  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7244: real time      0.7303
    SETDIJ:  cpu time      1.2421: real time      1.2476
    TRIAL :  cpu time     40.6177: real time     40.9690
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1148: real time      0.1160
    --------------------------------------------
      LOOP:  cpu time     42.7007: real time     43.0646

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1471692E-02  (-0.1250997E-02)
 number of electron      15.0000000 magnetization      -0.0002181
 augmentation part       -0.0037632 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.76133887
  -Hartree energ DENC   =      -689.15291722
  -exchange      EXHF   =        33.29550100
  -V(xc)+E(xc)   XCENC  =       -83.56406761
  PAW double counting   =    101987.83580177  -101886.88472644
  entropy T*S    EENTRO =        -0.00851111
  eigenvalues    EBANDS =       -35.01057806
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14679702 eV

  energy without entropy =      -14.13828590  energy(sigma->0) =      -14.14395998
  exchange ACFDT corr.  =        -0.00906012  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7238: real time      0.7298
    SETDIJ:  cpu time      1.2416: real time      1.2470
    TRIAL :  cpu time     40.4888: real time     40.8396
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1145: real time      0.1158
    --------------------------------------------
      LOOP:  cpu time     42.5707: real time     42.9341

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1004289E-02  (-0.6946687E-03)
 number of electron      15.0000000 magnetization      -0.0002197
 augmentation part       -0.0036306 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.76133887
  -Hartree energ DENC   =      -688.93299782
  -exchange      EXHF   =        33.29467588
  -V(xc)+E(xc)   XCENC  =       -83.56441013
  PAW double counting   =    102259.09950803  -102158.14855852
  entropy T*S    EENTRO =        -0.00849826
  eigenvalues    EBANDS =       -35.23023074
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14780130 eV

  energy without entropy =      -14.13930304  energy(sigma->0) =      -14.14496855
  exchange ACFDT corr.  =        -0.00901439  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7297
    SETDIJ:  cpu time      1.2445: real time      1.2500
    TRIAL :  cpu time     41.1970: real time     41.5584
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1146: real time      0.1158
    --------------------------------------------
      LOOP:  cpu time     43.2812: real time     43.6556

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5344479E-03  (-0.3548762E-03)
 number of electron      15.0000000 magnetization      -0.0002218
 augmentation part       -0.0035152 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.76133887
  -Hartree energ DENC   =      -688.76327182
  -exchange      EXHF   =        33.29436566
  -V(xc)+E(xc)   XCENC  =       -83.56457043
  PAW double counting   =    102512.99805275  -102412.04732120
  entropy T*S    EENTRO =        -0.00851320
  eigenvalues    EBANDS =       -35.39981556
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14833575 eV

  energy without entropy =      -14.13982256  energy(sigma->0) =      -14.14549802
  exchange ACFDT corr.  =        -0.00897867  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7292
    SETDIJ:  cpu time      1.2425: real time      1.2478
    TRIAL :  cpu time     40.5038: real time     40.8538
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1156: real time      0.1168
    --------------------------------------------
      LOOP:  cpu time     42.5869: real time     42.9495

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2791591E-03  (-0.1816753E-03)
 number of electron      15.0000000 magnetization      -0.0002238
 augmentation part       -0.0034142 magnetization      -0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.76133887
  -Hartree energ DENC   =      -688.81871516
  -exchange      EXHF   =        33.29468649
  -V(xc)+E(xc)   XCENC  =       -83.56446236
  PAW double counting   =    102744.88981312  -102643.93914703
  entropy T*S    EENTRO =        -0.00853301
  eigenvalues    EBANDS =       -35.34499989
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14861491 eV

  energy without entropy =      -14.14008190  energy(sigma->0) =      -14.14577057
  exchange ACFDT corr.  =        -0.00897352  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7242: real time      0.7303
    SETDIJ:  cpu time      1.2392: real time      1.2445
    TRIAL :  cpu time     40.9398: real time     41.2946
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1150: real time      0.1163
    --------------------------------------------
      LOOP:  cpu time     43.0200: real time     43.3874

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1323296E-03  (-0.7419030E-04)
 number of electron      15.0000000 magnetization      -0.0002251
 augmentation part       -0.0033291 magnetization      -0.0000023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.76133887
  -Hartree energ DENC   =      -688.94723844
  -exchange      EXHF   =        33.29509508
  -V(xc)+E(xc)   XCENC  =       -83.56429606
  PAW double counting   =    102952.32061371  -102851.37007869
  entropy T*S    EENTRO =        -0.00853605
  eigenvalues    EBANDS =       -35.21703294
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14874724 eV

  energy without entropy =      -14.14021119  energy(sigma->0) =      -14.14590189
  exchange ACFDT corr.  =        -0.00897683  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time      0.7248: real time      0.7310
    SETDIJ:  cpu time      1.2415: real time      1.2469
    TRIAL :  cpu time     41.1921: real time     41.5509
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1152: real time      0.1165
    --------------------------------------------
      LOOP:  cpu time     43.2754: real time     43.6470

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5497060E-04  (-0.4153879E-04)
 number of electron      15.0000000 magnetization      -0.0002257
 augmentation part       -0.0032603 magnetization      -0.0000029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.76133887
  -Hartree energ DENC   =      -688.98339432
  -exchange      EXHF   =        33.29516204
  -V(xc)+E(xc)   XCENC  =       -83.56425645
  PAW double counting   =    103129.78080904  -103028.83031674
  entropy T*S    EENTRO =        -0.00852540
  eigenvalues    EBANDS =       -35.18099284
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14880221 eV

  energy without entropy =      -14.14027681  energy(sigma->0) =      -14.14596041
  exchange ACFDT corr.  =        -0.00896666  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  14)  ---------------------------------------


    POTLOK:  cpu time      0.7235: real time      0.7294
    SETDIJ:  cpu time      1.2428: real time      1.2481
    TRIAL :  cpu time     41.1306: real time     41.4863
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1146: real time      0.1158
    --------------------------------------------
      LOOP:  cpu time     43.2132: real time     43.5813

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3158012E-04  (-0.2314509E-04)
 number of electron      15.0000000 magnetization      -0.0002259
 augmentation part       -0.0032054 magnetization      -0.0000031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.76133887
  -Hartree energ DENC   =      -688.93424269
  -exchange      EXHF   =        33.29495445
  -V(xc)+E(xc)   XCENC  =       -83.56432765
  PAW double counting   =    103276.22730339  -103175.27681155
  entropy T*S    EENTRO =        -0.00851536
  eigenvalues    EBANDS =       -35.22990746
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14883379 eV

  energy without entropy =      -14.14031843  energy(sigma->0) =      -14.14599534
  exchange ACFDT corr.  =        -0.00894525  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  15)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7297
    SETDIJ:  cpu time      1.2483: real time      1.2537
    TRIAL :  cpu time     40.7586: real time     41.1084
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1154: real time      0.1166
    --------------------------------------------
      LOOP:  cpu time     42.8478: real time     43.2103

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1770988E-04  (-0.1550731E-04)
 number of electron      15.0000000 magnetization      -0.0002257
 augmentation part       -0.0031617 magnetization      -0.0000027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.76133887
  -Hartree energ DENC   =      -688.89252283
  -exchange      EXHF   =        33.29475437
  -V(xc)+E(xc)   XCENC  =       -83.56440078
  PAW double counting   =    103396.35265907  -103295.40216749
  entropy T*S    EENTRO =        -0.00851191
  eigenvalues    EBANDS =       -35.27138159
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14885150 eV

  energy without entropy =      -14.14033959  energy(sigma->0) =      -14.14601420
  exchange ACFDT corr.  =        -0.00892595  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  16)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7299
    SETDIJ:  cpu time      1.2434: real time      1.2486
    TRIAL :  cpu time     41.2213: real time     41.5800
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1149: real time      0.1161
    --------------------------------------------
      LOOP:  cpu time     43.3051: real time     43.6763

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1274656E-04  (-0.1101924E-04)
 number of electron      15.0000000 magnetization      -0.0002253
 augmentation part       -0.0031281 magnetization      -0.0000021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.76133887
  -Hartree energ DENC   =      -688.89760197
  -exchange      EXHF   =        33.29469200
  -V(xc)+E(xc)   XCENC  =       -83.56442572
  PAW double counting   =    103495.06244190  -103394.11201744
  entropy T*S    EENTRO =        -0.00851084
  eigenvalues    EBANDS =       -35.26616422
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14886425 eV

  energy without entropy =      -14.14035341  energy(sigma->0) =      -14.14602730
  exchange ACFDT corr.  =        -0.00891419  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  17)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7297
    SETDIJ:  cpu time      1.2441: real time      1.2496
    TRIAL :  cpu time     40.8094: real time     41.1620
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.8010: real time     41.1515
    CHARGE:  cpu time      0.1143: real time      0.1156
    --------------------------------------------
      LOOP:  cpu time     83.6942: real time     84.4103

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8864052E-05  (-0.7069188E-05)
 number of electron      15.0000000 magnetization      -0.0002246
 augmentation part       -0.0031029 magnetization      -0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.76133887
  -Hartree energ DENC   =      -688.91934647
  -exchange      EXHF   =        33.29470623
  -V(xc)+E(xc)   XCENC  =       -83.56442651
  PAW double counting   =    103573.64924417  -103472.69887439
  entropy T*S    EENTRO =        -0.00850741
  eigenvalues    EBANDS =       -35.24438863
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14887311 eV

  energy without entropy =      -14.14036570  energy(sigma->0) =      -14.14603731
  exchange ACFDT corr.  =        -0.00890579  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1458


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7813       2 -69.8693       3 -69.6317       4 -69.8701       5 -69.7844
 
 
 
 E-fermi :   3.3843     XC(G=0):  -5.1206     alpha+bet : -8.9779

 Fermi energy:         3.3842940082

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8388      1.00000
      2     -10.0261      1.00000
      3      -8.5803      1.00000
      4      -6.7017      1.00000
      5      -4.3495      1.00000
      6      -1.5546      1.00000
      7       1.5653      1.00000
      8       4.6349     -0.00000
      9       5.3925     -0.00000
     10       7.9195     -0.00000
     11       7.9818     -0.00000
     12      11.8909      0.00000
     13      12.1774      0.00000
     14      16.1159      0.00000
     15      16.1387      0.00000
     16      16.2435      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0049      1.00000
      2      -9.1901      1.00000
      3      -7.7417      1.00000
      4      -5.8516      1.00000
      5      -3.4861      1.00000
      6      -0.7077      1.00000
      7       2.4135      1.00000
      8       5.3517     -0.00000
      9       6.0860     -0.00000
     10       8.4807     -0.00000
     11       8.6216     -0.00000
     12       9.7463      0.00000
     13      10.2392      0.00000
     14      11.3985      0.00000
     15      12.5017      0.00000
     16      12.7801      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0049      1.00000
      2      -9.1901      1.00000
      3      -7.7417      1.00000
      4      -5.8516      1.00000
      5      -3.4861      1.00000
      6      -0.7077      1.00000
      7       2.4135      1.00000
      8       5.3517     -0.00000
      9       6.0860     -0.00000
     10       8.4807     -0.00000
     11       8.6216     -0.00000
     12       9.7463      0.00000
     13      10.2392      0.00000
     14      11.3985      0.00000
     15      12.5667      0.00000
     16      12.8231      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0049      1.00000
      2      -9.1901      1.00000
      3      -7.7417      1.00000
      4      -5.8516      1.00000
      5      -3.4861      1.00000
      6      -0.7077      1.00000
      7       2.4135      1.00000
      8       5.3517     -0.00000
      9       6.0860     -0.00000
     10       8.4807     -0.00000
     11       8.6216     -0.00000
     12       9.7463      0.00000
     13      10.2392      0.00000
     14      11.3985      0.00000
     15      12.5030      0.00000
     16      12.7961      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4997      1.00000
      2      -6.6770      1.00000
      3      -5.2237      1.00000
      4      -3.3060      1.00000
      5      -0.9492      1.00000
      6       1.6332      1.00000
      7       2.5617      1.00000
      8       3.4864      0.12238
      9       4.7917     -0.00000
     10       5.1006     -0.00000
     11       6.5869     -0.00000
     12       7.6631     -0.00000
     13       8.1938     -0.00000
     14       8.6905     -0.00000
     15      10.5183      0.00000
     16      10.8297      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4997      1.00000
      2      -6.6770      1.00000
      3      -5.2237      1.00000
      4      -3.3060      1.00000
      5      -0.9492      1.00000
      6       1.6332      1.00000
      7       2.5617      1.00000
      8       3.4865      0.12235
      9       4.7917     -0.00000
     10       5.1006     -0.00000
     11       6.5869     -0.00000
     12       7.6631     -0.00000
     13       8.1938     -0.00000
     14       8.6905     -0.00000
     15      10.5166      0.00000
     16      10.8252      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4997      1.00000
      2      -6.6770      1.00000
      3      -5.2237      1.00000
      4      -3.3060      1.00000
      5      -0.9492      1.00000
      6       1.6332      1.00000
      7       2.5617      1.00000
      8       3.4865      0.12234
      9       4.7917     -0.00000
     10       5.1006     -0.00000
     11       6.5869     -0.00000
     12       7.6631     -0.00000
     13       8.1938     -0.00000
     14       8.6905     -0.00000
     15      10.5199      0.00000
     16      10.8352      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3183      1.00000
      2      -3.3072      1.00000
      3      -2.4995      1.00000
      4      -2.4660      1.00000
      5      -1.2854      1.00000
      6      -0.8841      1.00000
      7       0.7114      1.00000
      8       1.4412      1.00000
      9       3.3436      0.66884
     10       3.5049      0.08569
     11       5.7218     -0.00000
     12       6.0545     -0.00000
     13       8.3534     -0.00000
     14       8.8586      0.00000
     15      10.3357      0.00000
     16      10.5759      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3183      1.00000
      2      -3.3072      1.00000
      3      -2.4995      1.00000
      4      -2.4660      1.00000
      5      -1.2854      1.00000
      6      -0.8841      1.00000
      7       0.7114      1.00000
      8       1.4412      1.00000
      9       3.3436      0.66886
     10       3.5049      0.08574
     11       5.7218     -0.00000
     12       6.0545     -0.00000
     13       8.3534     -0.00000
     14       8.8586      0.00000
     15      10.4700      0.00000
     16      10.5704      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3183      1.00000
      2      -3.3072      1.00000
      3      -2.4995      1.00000
      4      -2.4660      1.00000
      5      -1.2854      1.00000
      6      -0.8841      1.00000
      7       0.7114      1.00000
      8       1.4411      1.00000
      9       3.3436      0.66919
     10       3.5049      0.08551
     11       5.7218     -0.00000
     12       6.0545     -0.00000
     13       8.3534     -0.00000
     14       8.8586      0.00000
     15      10.3263      0.00000
     16      10.5702      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3350      1.00000
      2      -7.5160      1.00000
      3      -6.0639      1.00000
      4      -4.1514      1.00000
      5      -1.7774      1.00000
      6       0.9607      1.00000
      7       3.9365     -0.00034
      8       6.0573     -0.00000
      9       6.5267     -0.00000
     10       7.2199     -0.00000
     11       7.3415     -0.00000
     12       7.4352     -0.00000
     13       7.5823     -0.00000
     14       8.3810     -0.00000
     15       8.7618     -0.00000
     16      10.0680      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3350      1.00000
      2      -7.5160      1.00000
      3      -6.0639      1.00000
      4      -4.1515      1.00000
      5      -1.7774      1.00000
      6       0.9607      1.00000
      7       3.9365     -0.00034
      8       6.0573     -0.00000
      9       6.5267     -0.00000
     10       7.2199     -0.00000
     11       7.3415     -0.00000
     12       7.4352     -0.00000
     13       7.5823     -0.00000
     14       8.3810     -0.00000
     15       8.7618     -0.00000
     16      10.0672      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3350      1.00000
      2      -7.5160      1.00000
      3      -6.0639      1.00000
      4      -4.1514      1.00000
      5      -1.7774      1.00000
      6       0.9607      1.00000
      7       3.9365     -0.00034
      8       6.0573     -0.00000
      9       6.5267     -0.00000
     10       7.2199     -0.00000
     11       7.3415     -0.00000
     12       7.4352     -0.00000
     13       7.5823     -0.00000
     14       8.3810     -0.00000
     15       8.7618     -0.00000
     16      10.0665      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9802      1.00000
      2      -4.1569      1.00000
      3      -2.7168      1.00000
      4      -0.8304      1.00000
      5       0.0169      1.00000
      6       0.6916      1.00000
      7       1.6808      1.00000
      8       2.5734      1.00000
      9       4.1262     -0.00000
     10       4.3457     -0.00000
     11       4.9573     -0.00000
     12       5.7178     -0.00000
     13       6.6028     -0.00000
     14       7.3845     -0.00000
     15       7.4883     -0.00000
     16       8.8902      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9802      1.00000
      2      -4.1569      1.00000
      3      -2.7168      1.00000
      4      -0.8304      1.00000
      5       0.0169      1.00000
      6       0.6916      1.00000
      7       1.6808      1.00000
      8       2.5734      1.00000
      9       4.1262     -0.00000
     10       4.3457     -0.00000
     11       4.9573     -0.00000
     12       5.7178     -0.00000
     13       6.6028     -0.00000
     14       7.3844     -0.00000
     15       7.4883     -0.00000
     16       8.8892      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9802      1.00000
      2      -4.1569      1.00000
      3      -2.7168      1.00000
      4      -0.8304      1.00000
      5       0.0169      1.00000
      6       0.6916      1.00000
      7       1.6808      1.00000
      8       2.5734      1.00000
      9       4.1262     -0.00000
     10       4.3457     -0.00000
     11       4.9573     -0.00000
     12       5.7178     -0.00000
     13       6.6028     -0.00000
     14       7.3844     -0.00000
     15       7.4883     -0.00000
     16       8.9318      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9802      1.00000
      2      -4.1569      1.00000
      3      -2.7168      1.00000
      4      -0.8304      1.00000
      5       0.0169      1.00000
      6       0.6916      1.00000
      7       1.6808      1.00000
      8       2.5734      1.00000
      9       4.1262     -0.00000
     10       4.3457     -0.00000
     11       4.9573     -0.00000
     12       5.7178     -0.00000
     13       6.6028     -0.00000
     14       7.3844     -0.00000
     15       7.4883     -0.00000
     16       8.8575      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9802      1.00000
      2      -4.1569      1.00000
      3      -2.7168      1.00000
      4      -0.8304      1.00000
      5       0.0169      1.00000
      6       0.6916      1.00000
      7       1.6808      1.00000
      8       2.5734      1.00000
      9       4.1262     -0.00000
     10       4.3457     -0.00000
     11       4.9573     -0.00000
     12       5.7178     -0.00000
     13       6.6028     -0.00000
     14       7.3844     -0.00000
     15       7.4883     -0.00000
     16       8.9315      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9802      1.00000
      2      -4.1569      1.00000
      3      -2.7168      1.00000
      4      -0.8304      1.00000
      5       0.0169      1.00000
      6       0.6916      1.00000
      7       1.6808      1.00000
      8       2.5734      1.00000
      9       4.1262     -0.00000
     10       4.3457     -0.00000
     11       4.9573     -0.00000
     12       5.7178     -0.00000
     13       6.6028     -0.00000
     14       7.3844     -0.00000
     15       7.4883     -0.00000
     16       8.9363      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.7768      1.00000
      2      -0.7752      1.00000
      3      -0.7456      1.00000
      4      -0.0163      1.00000
      5       0.0177      1.00000
      6       0.0189      1.00000
      7       1.0985      1.00000
      8       1.0993      1.00000
      9       1.7879      1.00000
     10       2.7324      1.00002
     11       4.1602     -0.00000
     12       4.1604     -0.00000
     13       5.9632     -0.00000
     14       5.9662     -0.00000
     15       5.9898     -0.00000
     16       8.0720     -0.00000
 Fermi energy:         3.3842940082

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8389      1.00000
      2     -10.0262      1.00000
      3      -8.5804      1.00000
      4      -6.7018      1.00000
      5      -4.3497      1.00000
      6      -1.5547      1.00000
      7       1.5652      1.00000
      8       4.6349     -0.00000
      9       5.3925     -0.00000
     10       7.9195     -0.00000
     11       7.9817     -0.00000
     12      11.8909      0.00000
     13      12.1774      0.00000
     14      16.1075      0.00000
     15      16.1754      0.00000
     16      16.3312      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0049      1.00000
      2      -9.1902      1.00000
      3      -7.7418      1.00000
      4      -5.8517      1.00000
      5      -3.4862      1.00000
      6      -0.7078      1.00000
      7       2.4134      1.00000
      8       5.3517     -0.00000
      9       6.0860     -0.00000
     10       8.4806     -0.00000
     11       8.6215     -0.00000
     12       9.7462      0.00000
     13      10.2391      0.00000
     14      11.3984      0.00000
     15      12.5041      0.00000
     16      12.8097      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0049      1.00000
      2      -9.1902      1.00000
      3      -7.7418      1.00000
      4      -5.8517      1.00000
      5      -3.4862      1.00000
      6      -0.7078      1.00000
      7       2.4134      1.00000
      8       5.3517     -0.00000
      9       6.0860     -0.00000
     10       8.4806     -0.00000
     11       8.6215     -0.00000
     12       9.7462      0.00000
     13      10.2391      0.00000
     14      11.3984      0.00000
     15      12.5029      0.00000
     16      12.8052      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0049      1.00000
      2      -9.1902      1.00000
      3      -7.7418      1.00000
      4      -5.8517      1.00000
      5      -3.4862      1.00000
      6      -0.7078      1.00000
      7       2.4134      1.00000
      8       5.3517     -0.00000
      9       6.0860     -0.00000
     10       8.4806     -0.00000
     11       8.6215     -0.00000
     12       9.7462      0.00000
     13      10.2391      0.00000
     14      11.3984      0.00000
     15      12.5048      0.00000
     16      12.8107      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4998      1.00000
      2      -6.6771      1.00000
      3      -5.2238      1.00000
      4      -3.3061      1.00000
      5      -0.9494      1.00000
      6       1.6331      1.00000
      7       2.5616      1.00000
      8       3.4863      0.12282
      9       4.7916     -0.00000
     10       5.1006     -0.00000
     11       6.5868     -0.00000
     12       7.6631     -0.00000
     13       8.1937     -0.00000
     14       8.6903     -0.00000
     15      10.5192      0.00000
     16      10.8324      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4998      1.00000
      2      -6.6771      1.00000
      3      -5.2238      1.00000
      4      -3.3061      1.00000
      5      -0.9494      1.00000
      6       1.6331      1.00000
      7       2.5616      1.00000
      8       3.4863      0.12282
      9       4.7916     -0.00000
     10       5.1006     -0.00000
     11       6.5868     -0.00000
     12       7.6631     -0.00000
     13       8.1937     -0.00000
     14       8.6903     -0.00000
     15      10.5174      0.00000
     16      10.8255      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4998      1.00000
      2      -6.6771      1.00000
      3      -5.2238      1.00000
      4      -3.3061      1.00000
      5      -0.9494      1.00000
      6       1.6331      1.00000
      7       2.5616      1.00000
      8       3.4863      0.12282
      9       4.7916     -0.00000
     10       5.1006     -0.00000
     11       6.5868     -0.00000
     12       7.6631     -0.00000
     13       8.1937     -0.00000
     14       8.6903     -0.00000
     15      10.5195      0.00000
     16      10.8332      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3184      1.00000
      2      -3.3073      1.00000
      3      -2.4996      1.00000
      4      -2.4661      1.00000
      5      -1.2855      1.00000
      6      -0.8841      1.00000
      7       0.7114      1.00000
      8       1.4410      1.00000
      9       3.3432      0.67055
     10       3.5048      0.08593
     11       5.7216     -0.00000
     12       6.0544     -0.00000
     13       8.3533     -0.00000
     14       8.8586      0.00000
     15      10.3285      0.00000
     16      10.5760      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3184      1.00000
      2      -3.3073      1.00000
      3      -2.4996      1.00000
      4      -2.4661      1.00000
      5      -1.2855      1.00000
      6      -0.8841      1.00000
      7       0.7114      1.00000
      8       1.4410      1.00000
      9       3.3433      0.67044
     10       3.5048      0.08595
     11       5.7216     -0.00000
     12       6.0544     -0.00000
     13       8.3533     -0.00000
     14       8.8586      0.00000
     15      10.3260      0.00000
     16      10.5713      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3184      1.00000
      2      -3.3073      1.00000
      3      -2.4996      1.00000
      4      -2.4661      1.00000
      5      -1.2855      1.00000
      6      -0.8842      1.00000
      7       0.7114      1.00000
      8       1.4410      1.00000
      9       3.3433      0.67027
     10       3.5047      0.08599
     11       5.7217     -0.00000
     12       6.0544     -0.00000
     13       8.3533     -0.00000
     14       8.8586      0.00000
     15      10.3259      0.00000
     16      10.5709      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3351      1.00000
      2      -7.5161      1.00000
      3      -6.0639      1.00000
      4      -4.1515      1.00000
      5      -1.7776      1.00000
      6       0.9606      1.00000
      7       3.9365     -0.00034
      8       6.0572     -0.00000
      9       6.5266     -0.00000
     10       7.2198     -0.00000
     11       7.3414     -0.00000
     12       7.4351     -0.00000
     13       7.5823     -0.00000
     14       8.3810     -0.00000
     15       8.7617     -0.00000
     16      10.0689      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3351      1.00000
      2      -7.5161      1.00000
      3      -6.0639      1.00000
      4      -4.1515      1.00000
      5      -1.7776      1.00000
      6       0.9606      1.00000
      7       3.9365     -0.00034
      8       6.0572     -0.00000
      9       6.5266     -0.00000
     10       7.2198     -0.00000
     11       7.3414     -0.00000
     12       7.4351     -0.00000
     13       7.5823     -0.00000
     14       8.3810     -0.00000
     15       8.7617     -0.00000
     16      10.0668      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3351      1.00000
      2      -7.5161      1.00000
      3      -6.0639      1.00000
      4      -4.1515      1.00000
      5      -1.7776      1.00000
      6       0.9606      1.00000
      7       3.9365     -0.00034
      8       6.0572     -0.00000
      9       6.5266     -0.00000
     10       7.2198     -0.00000
     11       7.3414     -0.00000
     12       7.4351     -0.00000
     13       7.5823     -0.00000
     14       8.3810     -0.00000
     15       8.7617     -0.00000
     16      10.0676      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9803      1.00000
      2      -4.1570      1.00000
      3      -2.7169      1.00000
      4      -0.8305      1.00000
      5       0.0168      1.00000
      6       0.6915      1.00000
      7       1.6806      1.00000
      8       2.5733      1.00000
      9       4.1261     -0.00000
     10       4.3456     -0.00000
     11       4.9572     -0.00000
     12       5.7177     -0.00000
     13       6.6026     -0.00000
     14       7.3843     -0.00000
     15       7.4883     -0.00000
     16       8.8727      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9803      1.00000
      2      -4.1570      1.00000
      3      -2.7169      1.00000
      4      -0.8304      1.00000
      5       0.0168      1.00000
      6       0.6915      1.00000
      7       1.6806      1.00000
      8       2.5733      1.00000
      9       4.1261     -0.00000
     10       4.3456     -0.00000
     11       4.9572     -0.00000
     12       5.7177     -0.00000
     13       6.6026     -0.00000
     14       7.3843     -0.00000
     15       7.4883     -0.00000
     16       8.8520      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9803      1.00000
      2      -4.1570      1.00000
      3      -2.7169      1.00000
      4      -0.8304      1.00000
      5       0.0168      1.00000
      6       0.6915      1.00000
      7       1.6806      1.00000
      8       2.5733      1.00000
      9       4.1261     -0.00000
     10       4.3456     -0.00000
     11       4.9572     -0.00000
     12       5.7177     -0.00000
     13       6.6026     -0.00000
     14       7.3843     -0.00000
     15       7.4883     -0.00000
     16       8.8725      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9803      1.00000
      2      -4.1570      1.00000
      3      -2.7169      1.00000
      4      -0.8304      1.00000
      5       0.0168      1.00000
      6       0.6915      1.00000
      7       1.6806      1.00000
      8       2.5733      1.00000
      9       4.1261     -0.00000
     10       4.3456     -0.00000
     11       4.9572     -0.00000
     12       5.7177     -0.00000
     13       6.6026     -0.00000
     14       7.3843     -0.00000
     15       7.4883     -0.00000
     16       8.9100      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9803      1.00000
      2      -4.1570      1.00000
      3      -2.7169      1.00000
      4      -0.8304      1.00000
      5       0.0168      1.00000
      6       0.6915      1.00000
      7       1.6806      1.00000
      8       2.5733      1.00000
      9       4.1261     -0.00000
     10       4.3456     -0.00000
     11       4.9572     -0.00000
     12       5.7177     -0.00000
     13       6.6026     -0.00000
     14       7.3843     -0.00000
     15       7.4883     -0.00000
     16       8.8594      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9803      1.00000
      2      -4.1570      1.00000
      3      -2.7169      1.00000
      4      -0.8304      1.00000
      5       0.0168      1.00000
      6       0.6915      1.00000
      7       1.6806      1.00000
      8       2.5733      1.00000
      9       4.1261     -0.00000
     10       4.3456     -0.00000
     11       4.9572     -0.00000
     12       5.7177     -0.00000
     13       6.6026     -0.00000
     14       7.3843     -0.00000
     15       7.4883     -0.00000
     16       8.8961      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.7768      1.00000
      2      -0.7753      1.00000
      3      -0.7457      1.00000
      4      -0.0164      1.00000
      5       0.0176      1.00000
      6       0.0188      1.00000
      7       1.0984      1.00000
      8       1.0992      1.00000
      9       1.7878      1.00000
     10       2.7324      1.00002
     11       4.1601     -0.00000
     12       4.1603     -0.00000
     13       5.9630     -0.00000
     14       5.9660     -0.00000
     15       5.9897     -0.00000
     16       8.0707     -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  23.488   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   5.470  -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
  8.063  13.763  -0.000  -0.002   0.000  -0.000  -0.006   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   5.470  -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
117.311 -62.648  -0.000  -0.119   0.000  -0.000  -0.017  -0.000
-62.648  33.457   0.000   0.054  -0.000   0.000   0.011   0.000
 -0.000   0.000   2.091  -0.000  -0.000  -0.325   0.000   0.000
 -0.119   0.054  -0.000   1.665   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
 -0.017   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
 -0.003   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     33.6308: real time     33.8863
    FORNL :  cpu time      0.3819: real time      0.3874
    FORCOR:  cpu time      1.9677: real time      1.9791
    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
 -----------------------------------------------------------------------------------------------
   0.683E-05 0.612E-05 0.181E+03   0.436E-13 0.277E-13 -.180E+03   -.805E-05 -.455E-05 -.120E+01
   -.188E-04 0.759E-06 0.888E+02   -.615E-14 -.113E-14 -.897E+02   0.136E-04 -.302E-06 0.877E+00
   -.125E-04 0.226E-05 -.659E-01   -.128E-12 -.737E-13 0.591E-01   0.224E-04 -.635E-05 0.840E-02
   0.244E-04 -.679E-05 -.889E+02   0.132E-12 0.765E-13 0.897E+02   -.368E-04 0.631E-05 -.870E+00
   -.887E-04 0.302E-04 -.181E+03   -.510E-13 -.263E-13 0.180E+03   0.100E-03 -.414E-04 0.119E+01
 -----------------------------------------------------------------------------------------------
   -.932E-04 0.348E-04 -.810E-02   -.971E-14 0.313E-14 -.568E-13   0.913E-04 -.463E-04 0.942E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001      0.000005     -0.071370
      0.00000      0.00000      2.33311        -0.000006      0.000003      0.009295
      1.42873      0.82488      4.69388         0.000009     -0.000002      0.000969
      2.85746      1.64976      7.05569        -0.000012      0.000002     -0.002099
      0.00000      0.00000      9.39187         0.000009     -0.000008      0.063205
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000013      0.001270


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.14887311 eV

  energy  without entropy=      -14.14036570  energy(sigma->0) =      -14.14603731
 
 d Force =-0.1941486E-02[-0.374E-02,-0.147E-03]  d Energy =-0.2068187E-02 0.127E-03
 d Force =-0.1522169E+02[-0.153E+02,-0.151E+02]  d Ewald  =-0.1522171E+02 0.157E-04


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


    POTLOK:  cpu time      1.9743: real time      1.9859


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.193E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  23.3858
 eigenvalue spectrum of G is 23.3858


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


    WAVPRE:  cpu time      0.0061: real time      0.0834
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0227: real time      0.0228
    POTLOK:  cpu time      1.9755: real time      1.9875
    EDDIAG:  cpu time     40.3210: real time     40.6681
    CHARGE:  cpu time      0.1142: real time      0.1155
 writing wavefunctions
     LOOP+:  cpu time    850.9243: real time    858.5933


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


    POTLOK:  cpu time      0.7254: real time      0.7314
    SETDIJ:  cpu time      1.2451: real time      1.2506
    TRIAL :  cpu time     41.0802: real time     41.4344
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1149: real time      0.1161
    --------------------------------------------
      LOOP:  cpu time     43.1701: real time     43.5375

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8553436E-03  (-0.7170984E-03)
 number of electron      15.0000000 magnetization      -0.0002120
 augmentation part       -0.0031898 magnetization      -0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       389.00141273
  -Hartree energ DENC   =      -687.56619602
  -exchange      EXHF   =        33.28898615
  -V(xc)+E(xc)   XCENC  =       -83.56658880
  PAW double counting   =    103598.49840165  -103497.54750577
  entropy T*S    EENTRO =        -0.00802971
  eigenvalues    EBANDS =       -34.82979920
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14800890 eV

  energy without entropy =      -14.13997920  energy(sigma->0) =      -14.14533234
  exchange ACFDT corr.  =        -0.00858080  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7242: real time      0.7304
    SETDIJ:  cpu time      1.2447: real time      1.2501
    TRIAL :  cpu time     40.8707: real time     41.2249
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1149: real time      0.1163
    --------------------------------------------
      LOOP:  cpu time     42.9563: real time     43.3234

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5184204E-03  (-0.5677910E-03)
 number of electron      15.0000000 magnetization      -0.0002083
 augmentation part       -0.0031796 magnetization      -0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       389.00141273
  -Hartree energ DENC   =      -687.26475025
  -exchange      EXHF   =        33.28723461
  -V(xc)+E(xc)   XCENC  =       -83.56724972
  PAW double counting   =    103612.94801951  -103511.99713264
  entropy T*S    EENTRO =        -0.00796813
  eigenvalues    EBANDS =       -35.12941609
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14852733 eV

  energy without entropy =      -14.14055919  energy(sigma->0) =      -14.14587128
  exchange ACFDT corr.  =        -0.00851965  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7240: real time      0.7300
    SETDIJ:  cpu time      1.2451: real time      1.2506
    TRIAL :  cpu time     41.1456: real time     41.5024
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1150: real time      0.1162
    --------------------------------------------
      LOOP:  cpu time     43.2315: real time     43.6010

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4133702E-03  (-0.2938615E-03)
 number of electron      15.0000000 magnetization      -0.0002052
 augmentation part       -0.0031705 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       389.00141273
  -Hartree energ DENC   =      -687.08222857
  -exchange      EXHF   =        33.28568148
  -V(xc)+E(xc)   XCENC  =       -83.56782678
  PAW double counting   =    103637.99348351  -103537.04262502
  entropy T*S    EENTRO =        -0.00794701
  eigenvalues    EBANDS =       -35.31025415
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14894070 eV

  energy without entropy =      -14.14099368  energy(sigma->0) =      -14.14629169
  exchange ACFDT corr.  =        -0.00847172  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7237: real time      0.7299
    SETDIJ:  cpu time      1.2441: real time      1.2495
    TRIAL :  cpu time     41.0311: real time     41.3863
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1143: real time      0.1155
    --------------------------------------------
      LOOP:  cpu time     43.1150: real time     43.4830

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2100952E-03  (-0.1584703E-03)
 number of electron      15.0000000 magnetization      -0.0002028
 augmentation part       -0.0031637 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       389.00141273
  -Hartree energ DENC   =      -687.11147542
  -exchange      EXHF   =        33.28513434
  -V(xc)+E(xc)   XCENC  =       -83.56803419
  PAW double counting   =    103668.74289032  -103567.79207515
  entropy T*S    EENTRO =        -0.00794516
  eigenvalues    EBANDS =       -35.28044066
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14915079 eV

  energy without entropy =      -14.14120563  energy(sigma->0) =      -14.14650240
  exchange ACFDT corr.  =        -0.00845835  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7297
    SETDIJ:  cpu time      1.2438: real time      1.2493
    TRIAL :  cpu time     40.8142: real time     41.1651
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1142: real time      0.1155
    --------------------------------------------
      LOOP:  cpu time     42.8975: real time     43.2614

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1053868E-03  (-0.7360973E-04)
 number of electron      15.0000000 magnetization      -0.0002007
 augmentation part       -0.0031571 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       389.00141273
  -Hartree energ DENC   =      -687.19429591
  -exchange      EXHF   =        33.28527462
  -V(xc)+E(xc)   XCENC  =       -83.56800299
  PAW double counting   =    103701.05496557  -103600.10426007
  entropy T*S    EENTRO =        -0.00794023
  eigenvalues    EBANDS =       -35.19778921
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14925618 eV

  energy without entropy =      -14.14131594  energy(sigma->0) =      -14.14660943
  exchange ACFDT corr.  =        -0.00845893  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7240: real time      0.7300
    SETDIJ:  cpu time      1.2453: real time      1.2508
    TRIAL :  cpu time     40.9969: real time     41.3522
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1149: real time      0.1162
    --------------------------------------------
      LOOP:  cpu time     43.0835: real time     43.4517

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5401719E-04  (-0.3774252E-04)
 number of electron      15.0000000 magnetization      -0.0001986
 augmentation part       -0.0031491 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       389.00141273
  -Hartree energ DENC   =      -687.21615126
  -exchange      EXHF   =        33.28555629
  -V(xc)+E(xc)   XCENC  =       -83.56792395
  PAW double counting   =    103732.79372795  -103631.84306301
  entropy T*S    EENTRO =        -0.00792933
  eigenvalues    EBANDS =       -35.17631294
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14931019 eV

  energy without entropy =      -14.14138087  energy(sigma->0) =      -14.14666708
  exchange ACFDT corr.  =        -0.00845457  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7244: real time      0.7306
    SETDIJ:  cpu time      1.2450: real time      1.2503
    TRIAL :  cpu time     41.1918: real time     41.5525
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1150: real time      0.1164
    --------------------------------------------
      LOOP:  cpu time     43.2779: real time     43.6515

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2577048E-04  (-0.2045069E-04)
 number of electron      15.0000000 magnetization      -0.0001963
 augmentation part       -0.0031403 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       389.00141273
  -Hartree energ DENC   =      -687.19705117
  -exchange      EXHF   =        33.28576064
  -V(xc)+E(xc)   XCENC  =       -83.56787044
  PAW double counting   =    103762.87289699  -103661.92228857
  entropy T*S    EENTRO =        -0.00791777
  eigenvalues    EBANDS =       -35.19565106
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14933596 eV

  energy without entropy =      -14.14141820  energy(sigma->0) =      -14.14669671
  exchange ACFDT corr.  =        -0.00844471  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7240: real time      0.7301
    SETDIJ:  cpu time      1.2446: real time      1.2500
    TRIAL :  cpu time     40.9530: real time     41.3064
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1151: real time      0.1164
    --------------------------------------------
      LOOP:  cpu time     43.0383: real time     43.4046

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1482331E-04  (-0.1227009E-04)
 number of electron      15.0000000 magnetization      -0.0001938
 augmentation part       -0.0031311 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       389.00141273
  -Hartree energ DENC   =      -687.19125002
  -exchange      EXHF   =        33.28589674
  -V(xc)+E(xc)   XCENC  =       -83.56783536
  PAW double counting   =    103790.12857916  -103689.17800759
  entropy T*S    EENTRO =        -0.00790711
  eigenvalues    EBANDS =       -35.20161292
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14935079 eV

  energy without entropy =      -14.14144368  energy(sigma->0) =      -14.14671509
  exchange ACFDT corr.  =        -0.00843534  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7246: real time      0.7305
    SETDIJ:  cpu time      1.2437: real time      1.2491
    TRIAL :  cpu time     40.9377: real time     41.2925
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.3950: real time     40.7407
    CHARGE:  cpu time      0.1143: real time      0.1156
    --------------------------------------------
      LOOP:  cpu time     83.4172: real time     84.1302

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9806798E-05  (-0.8024860E-05)
 number of electron      15.0000000 magnetization      -0.0001911
 augmentation part       -0.0031220 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       389.00141273
  -Hartree energ DENC   =      -687.20553812
  -exchange      EXHF   =        33.28595948
  -V(xc)+E(xc)   XCENC  =       -83.56781916
  PAW double counting   =    103814.29724969  -103713.34666380
  entropy T*S    EENTRO =        -0.00789560
  eigenvalues    EBANDS =       -35.18744587
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14936059 eV

  energy without entropy =      -14.14146500  energy(sigma->0) =      -14.14672873
  exchange ACFDT corr.  =        -0.00842777  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0377


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7807       2 -69.8712       3 -69.6303       4 -69.8678       5 -69.7785
 
 
 
 E-fermi :   3.3854     XC(G=0):  -5.1217     alpha+bet : -8.9779

 Fermi energy:         3.3853641460

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8312      1.00000
      2     -10.0194      1.00000
      3      -8.5753      1.00000
      4      -6.7005      1.00000
      5      -4.3535      1.00000
      6      -1.5545      1.00000
      7       1.5598      1.00000
      8       4.6286     -0.00000
      9       5.3905     -0.00000
     10       7.9169     -0.00000
     11       7.9792     -0.00000
     12      11.8913      0.00000
     13      12.1731      0.00000
     14      16.1212      0.00000
     15      16.1433      0.00000
     16      16.2206      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9972      1.00000
      2      -9.1834      1.00000
      3      -7.7368      1.00000
      4      -5.8504      1.00000
      5      -3.4902      1.00000
      6      -0.7076      1.00000
      7       2.4081      1.00000
      8       5.3457     -0.00000
      9       6.0841     -0.00000
     10       8.4800     -0.00000
     11       8.6191     -0.00000
     12       9.7518      0.00000
     13      10.2463      0.00000
     14      11.4032      0.00000
     15      12.5006      0.00000
     16      12.7792      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9972      1.00000
      2      -9.1834      1.00000
      3      -7.7368      1.00000
      4      -5.8504      1.00000
      5      -3.4902      1.00000
      6      -0.7076      1.00000
      7       2.4081      1.00000
      8       5.3457     -0.00000
      9       6.0841     -0.00000
     10       8.4800     -0.00000
     11       8.6191     -0.00000
     12       9.7518      0.00000
     13      10.2463      0.00000
     14      11.4032      0.00000
     15      12.5452      0.00000
     16      12.8135      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9972      1.00000
      2      -9.1834      1.00000
      3      -7.7368      1.00000
      4      -5.8504      1.00000
      5      -3.4902      1.00000
      6      -0.7076      1.00000
      7       2.4081      1.00000
      8       5.3457     -0.00000
      9       6.0841     -0.00000
     10       8.4800     -0.00000
     11       8.6191     -0.00000
     12       9.7518      0.00000
     13      10.2463      0.00000
     14      11.4032      0.00000
     15      12.5018      0.00000
     16      12.7934      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4919      1.00000
      2      -6.6701      1.00000
      3      -5.2187      1.00000
      4      -3.3048      1.00000
      5      -0.9536      1.00000
      6       1.6345      1.00000
      7       2.5687      1.00000
      8       3.4940      0.10856
      9       4.7958     -0.00000
     10       5.0966     -0.00000
     11       6.5882     -0.00000
     12       7.6572     -0.00000
     13       8.1918     -0.00000
     14       8.6865     -0.00000
     15      10.5161      0.00000
     16      10.8256      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4919      1.00000
      2      -6.6701      1.00000
      3      -5.2187      1.00000
      4      -3.3048      1.00000
      5      -0.9536      1.00000
      6       1.6345      1.00000
      7       2.5687      1.00000
      8       3.4940      0.10856
      9       4.7958     -0.00000
     10       5.0966     -0.00000
     11       6.5882     -0.00000
     12       7.6572     -0.00000
     13       8.1918     -0.00000
     14       8.6865     -0.00000
     15      10.5148      0.00000
     16      10.8215      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4919      1.00000
      2      -6.6701      1.00000
      3      -5.2187      1.00000
      4      -3.3048      1.00000
      5      -0.9536      1.00000
      6       1.6345      1.00000
      7       2.5687      1.00000
      8       3.4940      0.10856
      9       4.7958     -0.00000
     10       5.0966     -0.00000
     11       6.5882     -0.00000
     12       7.6572     -0.00000
     13       8.1918     -0.00000
     14       8.6865     -0.00000
     15      10.5175      0.00000
     16      10.8308      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3102      1.00000
      2      -3.2989      1.00000
      3      -2.4920      1.00000
      4      -2.4582      1.00000
      5      -1.2800      1.00000
      6      -0.8789      1.00000
      7       0.7132      1.00000
      8       1.4410      1.00000
      9       3.3373      0.69354
     10       3.5009      0.08888
     11       5.7213     -0.00000
     12       6.0539     -0.00000
     13       8.3469     -0.00000
     14       8.8548      0.00000
     15      10.3374      0.00000
     16      10.5730      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3102      1.00000
      2      -3.2989      1.00000
      3      -2.4920      1.00000
      4      -2.4582      1.00000
      5      -1.2800      1.00000
      6      -0.8789      1.00000
      7       0.7132      1.00000
      8       1.4410      1.00000
      9       3.3373      0.69360
     10       3.5009      0.08888
     11       5.7213     -0.00000
     12       6.0539     -0.00000
     13       8.3469     -0.00000
     14       8.8548      0.00000
     15      10.4177      0.00000
     16      10.5843      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3102      1.00000
      2      -3.2989      1.00000
      3      -2.4920      1.00000
      4      -2.4582      1.00000
      5      -1.2800      1.00000
      6      -0.8789      1.00000
      7       0.7132      1.00000
      8       1.4409      1.00000
      9       3.3373      0.69374
     10       3.5009      0.08881
     11       5.7213     -0.00000
     12       6.0540     -0.00000
     13       8.3469     -0.00000
     14       8.8548      0.00000
     15      10.3334      0.00000
     16      10.5690      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3273      1.00000
      2      -7.5092      1.00000
      3      -6.0588      1.00000
      4      -4.1503      1.00000
      5      -1.7817      1.00000
      6       0.9608      1.00000
      7       3.9324     -0.00038
      8       6.0608     -0.00000
      9       6.5330     -0.00000
     10       7.2269     -0.00000
     11       7.3406     -0.00000
     12       7.4415     -0.00000
     13       7.5812     -0.00000
     14       8.3862     -0.00000
     15       8.7661     -0.00000
     16      10.0663      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3273      1.00000
      2      -7.5092      1.00000
      3      -6.0588      1.00000
      4      -4.1503      1.00000
      5      -1.7817      1.00000
      6       0.9608      1.00000
      7       3.9324     -0.00038
      8       6.0608     -0.00000
      9       6.5330     -0.00000
     10       7.2269     -0.00000
     11       7.3406     -0.00000
     12       7.4415     -0.00000
     13       7.5812     -0.00000
     14       8.3862     -0.00000
     15       8.7661     -0.00000
     16      10.0652      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3273      1.00000
      2      -7.5092      1.00000
      3      -6.0588      1.00000
      4      -4.1503      1.00000
      5      -1.7817      1.00000
      6       0.9608      1.00000
      7       3.9324     -0.00038
      8       6.0608     -0.00000
      9       6.5330     -0.00000
     10       7.2269     -0.00000
     11       7.3406     -0.00000
     12       7.4415     -0.00000
     13       7.5812     -0.00000
     14       8.3862     -0.00000
     15       8.7661     -0.00000
     16      10.0639      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9723      1.00000
      2      -4.1498      1.00000
      3      -2.7116      1.00000
      4      -0.8286      1.00000
      5       0.0248      1.00000
      6       0.6972      1.00000
      7       1.6804      1.00000
      8       2.5766      1.00000
      9       4.1279     -0.00000
     10       4.3468     -0.00000
     11       4.9634     -0.00000
     12       5.7222     -0.00000
     13       6.6021     -0.00000
     14       7.3846     -0.00000
     15       7.4844     -0.00000
     16       8.8885      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9723      1.00000
      2      -4.1498      1.00000
      3      -2.7116      1.00000
      4      -0.8286      1.00000
      5       0.0248      1.00000
      6       0.6972      1.00000
      7       1.6804      1.00000
      8       2.5766      1.00000
      9       4.1279     -0.00000
     10       4.3468     -0.00000
     11       4.9634     -0.00000
     12       5.7222     -0.00000
     13       6.6021     -0.00000
     14       7.3846     -0.00000
     15       7.4844     -0.00000
     16       8.8874      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9723      1.00000
      2      -4.1498      1.00000
      3      -2.7116      1.00000
      4      -0.8286      1.00000
      5       0.0248      1.00000
      6       0.6972      1.00000
      7       1.6804      1.00000
      8       2.5766      1.00000
      9       4.1279     -0.00000
     10       4.3468     -0.00000
     11       4.9634     -0.00000
     12       5.7222     -0.00000
     13       6.6021     -0.00000
     14       7.3846     -0.00000
     15       7.4844     -0.00000
     16       8.9318      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9723      1.00000
      2      -4.1498      1.00000
      3      -2.7116      1.00000
      4      -0.8286      1.00000
      5       0.0248      1.00000
      6       0.6972      1.00000
      7       1.6804      1.00000
      8       2.5766      1.00000
      9       4.1279     -0.00000
     10       4.3468     -0.00000
     11       4.9634     -0.00000
     12       5.7222     -0.00000
     13       6.6021     -0.00000
     14       7.3846     -0.00000
     15       7.4844     -0.00000
     16       8.8558      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9723      1.00000
      2      -4.1498      1.00000
      3      -2.7116      1.00000
      4      -0.8286      1.00000
      5       0.0248      1.00000
      6       0.6972      1.00000
      7       1.6804      1.00000
      8       2.5766      1.00000
      9       4.1279     -0.00000
     10       4.3468     -0.00000
     11       4.9634     -0.00000
     12       5.7222     -0.00000
     13       6.6021     -0.00000
     14       7.3846     -0.00000
     15       7.4844     -0.00000
     16       8.9314      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9723      1.00000
      2      -4.1498      1.00000
      3      -2.7116      1.00000
      4      -0.8286      1.00000
      5       0.0248      1.00000
      6       0.6972      1.00000
      7       1.6804      1.00000
      8       2.5766      1.00000
      9       4.1279     -0.00000
     10       4.3468     -0.00000
     11       4.9634     -0.00000
     12       5.7222     -0.00000
     13       6.6021     -0.00000
     14       7.3846     -0.00000
     15       7.4844     -0.00000
     16       8.9365      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.7702      1.00000
      2      -0.7659      1.00000
      3      -0.7378      1.00000
      4      -0.0091      1.00000
      5       0.0237      1.00000
      6       0.0273      1.00000
      7       1.1043      1.00000
      8       1.1050      1.00000
      9       1.7922      1.00000
     10       2.7347      1.00002
     11       4.1601     -0.00000
     12       4.1610     -0.00000
     13       5.9581     -0.00000
     14       5.9625     -0.00000
     15       5.9857     -0.00000
     16       8.0713     -0.00000
 Fermi energy:         3.3853641460

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8313      1.00000
      2     -10.0195      1.00000
      3      -8.5754      1.00000
      4      -6.7006      1.00000
      5      -4.3536      1.00000
      6      -1.5545      1.00000
      7       1.5598      1.00000
      8       4.6286     -0.00000
      9       5.3904     -0.00000
     10       7.9169     -0.00000
     11       7.9791     -0.00000
     12      11.8913      0.00000
     13      12.1731      0.00000
     14      16.1144      0.00000
     15      16.1632      0.00000
     16      16.2925      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9973      1.00000
      2      -9.1835      1.00000
      3      -7.7368      1.00000
      4      -5.8505      1.00000
      5      -3.4903      1.00000
      6      -0.7076      1.00000
      7       2.4080      1.00000
      8       5.3457     -0.00000
      9       6.0840     -0.00000
     10       8.4800     -0.00000
     11       8.6191     -0.00000
     12       9.7517      0.00000
     13      10.2462      0.00000
     14      11.4031      0.00000
     15      12.5028      0.00000
     16      12.8051      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9973      1.00000
      2      -9.1835      1.00000
      3      -7.7368      1.00000
      4      -5.8505      1.00000
      5      -3.4903      1.00000
      6      -0.7076      1.00000
      7       2.4080      1.00000
      8       5.3457     -0.00000
      9       6.0840     -0.00000
     10       8.4800     -0.00000
     11       8.6191     -0.00000
     12       9.7517      0.00000
     13      10.2462      0.00000
     14      11.4031      0.00000
     15      12.5015      0.00000
     16      12.8011      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9973      1.00000
      2      -9.1835      1.00000
      3      -7.7368      1.00000
      4      -5.8505      1.00000
      5      -3.4903      1.00000
      6      -0.7076      1.00000
      7       2.4080      1.00000
      8       5.3457     -0.00000
      9       6.0840     -0.00000
     10       8.4800     -0.00000
     11       8.6191     -0.00000
     12       9.7517      0.00000
     13      10.2462      0.00000
     14      11.4031      0.00000
     15      12.5034      0.00000
     16      12.8052      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4920      1.00000
      2      -6.6702      1.00000
      3      -5.2188      1.00000
      4      -3.3049      1.00000
      5      -0.9538      1.00000
      6       1.6345      1.00000
      7       2.5686      1.00000
      8       3.4939      0.10892
      9       4.7957     -0.00000
     10       5.0965     -0.00000
     11       6.5881     -0.00000
     12       7.6572     -0.00000
     13       8.1918     -0.00000
     14       8.6863     -0.00000
     15      10.5168      0.00000
     16      10.8283      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4920      1.00000
      2      -6.6702      1.00000
      3      -5.2188      1.00000
      4      -3.3049      1.00000
      5      -0.9538      1.00000
      6       1.6345      1.00000
      7       2.5686      1.00000
      8       3.4939      0.10892
      9       4.7957     -0.00000
     10       5.0965     -0.00000
     11       6.5881     -0.00000
     12       7.6572     -0.00000
     13       8.1918     -0.00000
     14       8.6863     -0.00000
     15      10.5154      0.00000
     16      10.8219      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4920      1.00000
      2      -6.6702      1.00000
      3      -5.2188      1.00000
      4      -3.3049      1.00000
      5      -0.9538      1.00000
      6       1.6345      1.00000
      7       2.5686      1.00000
      8       3.4939      0.10891
      9       4.7957     -0.00000
     10       5.0965     -0.00000
     11       6.5881     -0.00000
     12       7.6572     -0.00000
     13       8.1918     -0.00000
     14       8.6863     -0.00000
     15      10.5172      0.00000
     16      10.8286      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3103      1.00000
      2      -3.2989      1.00000
      3      -2.4921      1.00000
      4      -2.4583      1.00000
      5      -1.2801      1.00000
      6      -0.8789      1.00000
      7       0.7132      1.00000
      8       1.4408      1.00000
      9       3.3370      0.69497
     10       3.5007      0.08915
     11       5.7212     -0.00000
     12       6.0539     -0.00000
     13       8.3468     -0.00000
     14       8.8548      0.00000
     15      10.3344      0.00000
     16      10.5727      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3103      1.00000
      2      -3.2989      1.00000
      3      -2.4921      1.00000
      4      -2.4583      1.00000
      5      -1.2801      1.00000
      6      -0.8789      1.00000
      7       0.7132      1.00000
      8       1.4408      1.00000
      9       3.3370      0.69490
     10       3.5007      0.08918
     11       5.7212     -0.00000
     12       6.0539     -0.00000
     13       8.3468     -0.00000
     14       8.8548      0.00000
     15      10.3333      0.00000
     16      10.5697      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3103      1.00000
      2      -3.2990      1.00000
      3      -2.4921      1.00000
      4      -2.4583      1.00000
      5      -1.2801      1.00000
      6      -0.8789      1.00000
      7       0.7132      1.00000
      8       1.4408      1.00000
      9       3.3370      0.69477
     10       3.5007      0.08922
     11       5.7212     -0.00000
     12       6.0539     -0.00000
     13       8.3468     -0.00000
     14       8.8548      0.00000
     15      10.3333      0.00000
     16      10.5695      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3273      1.00000
      2      -7.5093      1.00000
      3      -6.0589      1.00000
      4      -4.1503      1.00000
      5      -1.7819      1.00000
      6       0.9607      1.00000
      7       3.9323     -0.00038
      8       6.0607     -0.00000
      9       6.5329     -0.00000
     10       7.2268     -0.00000
     11       7.3406     -0.00000
     12       7.4414     -0.00000
     13       7.5811     -0.00000
     14       8.3862     -0.00000
     15       8.7660     -0.00000
     16      10.0665      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3273      1.00000
      2      -7.5093      1.00000
      3      -6.0589      1.00000
      4      -4.1503      1.00000
      5      -1.7819      1.00000
      6       0.9607      1.00000
      7       3.9323     -0.00038
      8       6.0607     -0.00000
      9       6.5329     -0.00000
     10       7.2268     -0.00000
     11       7.3405     -0.00000
     12       7.4414     -0.00000
     13       7.5811     -0.00000
     14       8.3862     -0.00000
     15       8.7660     -0.00000
     16      10.0642      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3273      1.00000
      2      -7.5093      1.00000
      3      -6.0589      1.00000
      4      -4.1503      1.00000
      5      -1.7819      1.00000
      6       0.9607      1.00000
      7       3.9323     -0.00038
      8       6.0607     -0.00000
      9       6.5329     -0.00000
     10       7.2268     -0.00000
     11       7.3405     -0.00000
     12       7.4414     -0.00000
     13       7.5811     -0.00000
     14       8.3862     -0.00000
     15       8.7661     -0.00000
     16      10.0659      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9724      1.00000
      2      -4.1499      1.00000
      3      -2.7117      1.00000
      4      -0.8287      1.00000
      5       0.0247      1.00000
      6       0.6970      1.00000
      7       1.6803      1.00000
      8       2.5765      1.00000
      9       4.1277     -0.00000
     10       4.3467     -0.00000
     11       4.9633     -0.00000
     12       5.7221     -0.00000
     13       6.6020     -0.00000
     14       7.3845     -0.00000
     15       7.4844     -0.00000
     16       8.8708      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9724      1.00000
      2      -4.1499      1.00000
      3      -2.7117      1.00000
      4      -0.8287      1.00000
      5       0.0247      1.00000
      6       0.6970      1.00000
      7       1.6803      1.00000
      8       2.5765      1.00000
      9       4.1277     -0.00000
     10       4.3467     -0.00000
     11       4.9633     -0.00000
     12       5.7221     -0.00000
     13       6.6020     -0.00000
     14       7.3845     -0.00000
     15       7.4844     -0.00000
     16       8.8509      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9724      1.00000
      2      -4.1499      1.00000
      3      -2.7117      1.00000
      4      -0.8287      1.00000
      5       0.0247      1.00000
      6       0.6970      1.00000
      7       1.6803      1.00000
      8       2.5765      1.00000
      9       4.1277     -0.00000
     10       4.3467     -0.00000
     11       4.9633     -0.00000
     12       5.7221     -0.00000
     13       6.6020     -0.00000
     14       7.3845     -0.00000
     15       7.4844     -0.00000
     16       8.8703      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9724      1.00000
      2      -4.1499      1.00000
      3      -2.7117      1.00000
      4      -0.8287      1.00000
      5       0.0247      1.00000
      6       0.6970      1.00000
      7       1.6803      1.00000
      8       2.5765      1.00000
      9       4.1277     -0.00000
     10       4.3467     -0.00000
     11       4.9633     -0.00000
     12       5.7221     -0.00000
     13       6.6020     -0.00000
     14       7.3845     -0.00000
     15       7.4844     -0.00000
     16       8.9081      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9724      1.00000
      2      -4.1499      1.00000
      3      -2.7117      1.00000
      4      -0.8287      1.00000
      5       0.0247      1.00000
      6       0.6970      1.00000
      7       1.6803      1.00000
      8       2.5765      1.00000
      9       4.1277     -0.00000
     10       4.3467     -0.00000
     11       4.9633     -0.00000
     12       5.7221     -0.00000
     13       6.6020     -0.00000
     14       7.3845     -0.00000
     15       7.4844     -0.00000
     16       8.8579      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9724      1.00000
      2      -4.1499      1.00000
      3      -2.7117      1.00000
      4      -0.8287      1.00000
      5       0.0247      1.00000
      6       0.6970      1.00000
      7       1.6803      1.00000
      8       2.5765      1.00000
      9       4.1277     -0.00000
     10       4.3467     -0.00000
     11       4.9633     -0.00000
     12       5.7221     -0.00000
     13       6.6020     -0.00000
     14       7.3845     -0.00000
     15       7.4844     -0.00000
     16       8.8932      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.7703      1.00000
      2      -0.7660      1.00000
      3      -0.7378      1.00000
      4      -0.0091      1.00000
      5       0.0236      1.00000
      6       0.0272      1.00000
      7       1.1042      1.00000
      8       1.1049      1.00000
      9       1.7922      1.00000
     10       2.7346      1.00002
     11       4.1600     -0.00000
     12       4.1609     -0.00000
     13       5.9580     -0.00000
     14       5.9623     -0.00000
     15       5.9856     -0.00000
     16       8.0699     -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  23.488   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  23.488  -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
117.347 -62.667   0.000  -0.126   0.000  -0.000  -0.016  -0.000
-62.667  33.467  -0.000   0.058  -0.000   0.000   0.010   0.000
  0.000  -0.000   2.091  -0.000   0.000  -0.325   0.000  -0.000
 -0.126   0.058  -0.000   1.665  -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
 -0.016   0.010   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
 -0.002   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -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     33.7057: real time     33.9644
    FORNL :  cpu time      0.3815: real time      0.3869
    FORCOR:  cpu time      1.9699: real time      1.9813
    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
 -----------------------------------------------------------------------------------------------
   0.196E-04 0.138E-05 0.181E+03   0.437E-13 0.275E-13 -.180E+03   -.198E-04 -.268E-05 -.119E+01
   0.340E-05 -.821E-06 0.887E+02   -.469E-14 -.244E-14 -.895E+02   0.242E-05 0.720E-06 0.889E+00
   -.351E-05 -.739E-05 -.971E-01   -.128E-12 -.719E-13 0.854E-01   0.202E-05 0.968E-05 0.374E-02
   0.270E-04 0.128E-04 -.888E+02   0.124E-12 0.789E-13 0.897E+02   -.258E-04 -.105E-04 -.857E+00
   0.100E-03 -.390E-04 -.181E+03   -.446E-13 -.290E-13 0.180E+03   -.115E-03 0.404E-04 0.117E+01
 -----------------------------------------------------------------------------------------------
   0.155E-03 -.344E-04 -.198E-01   -.971E-14 0.313E-14 0.000E+00   -.156E-03 0.377E-04 0.127E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000002     -0.000002     -0.075977
      0.00000      0.00000      2.33311         0.000007     -0.000001      0.023306
      1.42873      0.82488      4.69629        -0.000000      0.000001     -0.006815
      2.85746      1.64976      7.05944         0.000003      0.000002      0.006189
      0.00000      0.00000      9.39979        -0.000011      0.000000      0.053298
 -----------------------------------------------------------------------------------
    total drift:                               -0.000006      0.000005     -0.007029


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.14936059 eV

  energy  without entropy=      -14.14146500  energy(sigma->0) =      -14.14672873
 
 d Force = 0.4618901E-03[ 0.429E-03, 0.495E-03]  d Energy = 0.4874826E-03-0.256E-04
 d Force = 0.1759926E+01[ 0.176E+01, 0.176E+01]  d Ewald  = 0.1759926E+01-0.406E-07


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


    POTLOK:  cpu time      1.9744: real time      1.9860


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.141E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   6.0306
 eigenvalue spectrum of G is  6.0306


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


    WAVPRE:  cpu time      0.0060: real time      0.0547
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0227: real time      0.0228
    POTLOK:  cpu time      1.9746: real time      1.9871
    EDDIAG:  cpu time     40.3879: real time     40.7389
    CHARGE:  cpu time      0.1155: real time      0.1168
 writing wavefunctions
     LOOP+:  cpu time    508.9783: real time    513.5148


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


    POTLOK:  cpu time      0.7240: real time      0.7305
    SETDIJ:  cpu time      1.2424: real time      1.2480
    TRIAL :  cpu time     41.0968: real time     41.4537
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1149: real time      0.1162
    --------------------------------------------
      LOOP:  cpu time     43.1824: real time     43.5532

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4883126E-02  (-0.3122154E-02)
 number of electron      15.0000000 magnetization      -0.0001619
 augmentation part       -0.0033586 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.33544458
  -Hartree energ DENC   =      -684.59124697
  -exchange      EXHF   =        33.27494723
  -V(xc)+E(xc)   XCENC  =       -83.57193471
  PAW double counting   =    103687.19276922  -103586.24121340
  entropy T*S    EENTRO =        -0.00683912
  eigenvalues    EBANDS =       -34.11759013
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14446766 eV

  energy without entropy =      -14.13762854  energy(sigma->0) =      -14.14218796
  exchange ACFDT corr.  =        -0.00767852  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7240: real time      0.7302
    SETDIJ:  cpu time      1.2420: real time      1.2473
    TRIAL :  cpu time     41.0910: real time     41.4557
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1145: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     43.1736: real time     43.5513

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2314274E-02  (-0.2211135E-02)
 number of electron      15.0000000 magnetization      -0.0001554
 augmentation part       -0.0033458 magnetization       0.0000022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.33544458
  -Hartree energ DENC   =      -683.75760421
  -exchange      EXHF   =        33.27078818
  -V(xc)+E(xc)   XCENC  =       -83.57351365
  PAW double counting   =    103685.13896904  -103584.18732440
  entropy T*S    EENTRO =        -0.00669404
  eigenvalues    EBANDS =       -34.94808661
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14678194 eV

  energy without entropy =      -14.14008789  energy(sigma->0) =      -14.14455059
  exchange ACFDT corr.  =        -0.00751276  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7241: real time      0.7301
    SETDIJ:  cpu time      1.2373: real time      1.2427
    TRIAL :  cpu time     41.2072: real time     41.5661
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1151: real time      0.1164
    --------------------------------------------
      LOOP:  cpu time     43.2854: real time     43.6569

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1600730E-02  (-0.1280279E-02)
 number of electron      15.0000000 magnetization      -0.0001507
 augmentation part       -0.0033373 magnetization       0.0000037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.33544458
  -Hartree energ DENC   =      -683.28657371
  -exchange      EXHF   =        33.26730929
  -V(xc)+E(xc)   XCENC  =       -83.57480906
  PAW double counting   =    103693.20660112  -103592.25490338
  entropy T*S    EENTRO =        -0.00666091
  eigenvalues    EBANDS =       -35.41614171
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14838267 eV

  energy without entropy =      -14.14172176  energy(sigma->0) =      -14.14616236
  exchange ACFDT corr.  =        -0.00737896  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7296
    SETDIJ:  cpu time      1.2444: real time      1.2498
    TRIAL :  cpu time     41.1092: real time     41.4649
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1153: real time      0.1166
    --------------------------------------------
      LOOP:  cpu time     43.1941: real time     43.5627

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9271493E-03  (-0.6447381E-03)
 number of electron      15.0000000 magnetization      -0.0001475
 augmentation part       -0.0033369 magnetization       0.0000041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.33544458
  -Hartree energ DENC   =      -683.41364745
  -exchange      EXHF   =        33.26629938
  -V(xc)+E(xc)   XCENC  =       -83.57518271
  PAW double counting   =    103712.69268549  -103611.74112387
  entropy T*S    EENTRO =        -0.00667309
  eigenvalues    EBANDS =       -35.28850857
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14930981 eV

  energy without entropy =      -14.14263672  energy(sigma->0) =      -14.14708545
  exchange ACFDT corr.  =        -0.00733894  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7245: real time      0.7305
    SETDIJ:  cpu time      1.2433: real time      1.2487
    TRIAL :  cpu time     40.9799: real time     41.3343
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1150: real time      0.1163
    --------------------------------------------
      LOOP:  cpu time     43.0643: real time     43.4316

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4365871E-03  (-0.3098190E-03)
 number of electron      15.0000000 magnetization      -0.0001449
 augmentation part       -0.0033375 magnetization       0.0000037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.33544458
  -Hartree energ DENC   =      -683.65969214
  -exchange      EXHF   =        33.26678190
  -V(xc)+E(xc)   XCENC  =       -83.57503484
  PAW double counting   =    103736.66424501  -103635.71285462
  entropy T*S    EENTRO =        -0.00666854
  eigenvalues    EBANDS =       -35.04334743
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14974640 eV

  energy without entropy =      -14.14307786  energy(sigma->0) =      -14.14752356
  exchange ACFDT corr.  =        -0.00734197  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7234: real time      0.7299
    SETDIJ:  cpu time      1.2428: real time      1.2482
    TRIAL :  cpu time     41.1124: real time     41.4701
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1154: real time      0.1167
    --------------------------------------------
      LOOP:  cpu time     43.1959: real time     43.5667

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2305582E-03  (-0.1715762E-03)
 number of electron      15.0000000 magnetization      -0.0001423
 augmentation part       -0.0033344 magnetization       0.0000028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.33544458
  -Hartree energ DENC   =      -683.70176853
  -exchange      EXHF   =        33.26740129
  -V(xc)+E(xc)   XCENC  =       -83.57485740
  PAW double counting   =    103764.23913935  -103663.28787384
  entropy T*S    EENTRO =        -0.00664592
  eigenvalues    EBANDS =       -35.00217813
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14997696 eV

  energy without entropy =      -14.14333104  energy(sigma->0) =      -14.14776165
  exchange ACFDT corr.  =        -0.00733582  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7293
    SETDIJ:  cpu time      1.2419: real time      1.2473
    TRIAL :  cpu time     40.9260: real time     41.2791
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1152: real time      0.1165
    --------------------------------------------
      LOOP:  cpu time     43.0081: real time     43.3740

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1195572E-03  (-0.8140690E-04)
 number of electron      15.0000000 magnetization      -0.0001393
 augmentation part       -0.0033268 magnetization       0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.33544458
  -Hartree energ DENC   =      -683.62314400
  -exchange      EXHF   =        33.26777008
  -V(xc)+E(xc)   XCENC  =       -83.57476761
  PAW double counting   =    103794.29548416  -103693.34427630
  entropy T*S    EENTRO =        -0.00662484
  eigenvalues    EBANDS =       -35.08134575
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15009652 eV

  energy without entropy =      -14.14347167  energy(sigma->0) =      -14.14788824
  exchange ACFDT corr.  =        -0.00731551  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7242: real time      0.7302
    SETDIJ:  cpu time      1.2420: real time      1.2478
    TRIAL :  cpu time     40.7504: real time     41.1015
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1152: real time      0.1165
    --------------------------------------------
      LOOP:  cpu time     42.8335: real time     43.1977

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6127116E-04  (-0.5676314E-04)
 number of electron      15.0000000 magnetization      -0.0001361
 augmentation part       -0.0033161 magnetization       0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.33544458
  -Hartree energ DENC   =      -683.59784532
  -exchange      EXHF   =        33.26804234
  -V(xc)+E(xc)   XCENC  =       -83.57469494
  PAW double counting   =    103825.58592343  -103724.63474108
  entropy T*S    EENTRO =        -0.00660899
  eigenvalues    EBANDS =       -35.10704621
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15015779 eV

  energy without entropy =      -14.14354880  energy(sigma->0) =      -14.14795479
  exchange ACFDT corr.  =        -0.00729453  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7240: real time      0.7301
    SETDIJ:  cpu time      1.2375: real time      1.2432
    TRIAL :  cpu time     41.1685: real time     41.5255
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1153: real time      0.1165
    --------------------------------------------
      LOOP:  cpu time     43.2470: real time     43.6172

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4576084E-04  (-0.3510086E-04)
 number of electron      15.0000000 magnetization      -0.0001327
 augmentation part       -0.0033042 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.33544458
  -Hartree energ DENC   =      -683.64324979
  -exchange      EXHF   =        33.26822938
  -V(xc)+E(xc)   XCENC  =       -83.57463846
  PAW double counting   =    103856.11347984  -103755.16229157
  entropy T*S    EENTRO =        -0.00659078
  eigenvalues    EBANDS =       -35.06195278
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15020355 eV

  energy without entropy =      -14.14361277  energy(sigma->0) =      -14.14800662
  exchange ACFDT corr.  =        -0.00727605  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7240: real time      0.7307
    SETDIJ:  cpu time      1.2428: real time      1.2483
    TRIAL :  cpu time     41.2281: real time     41.5864
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1145: real time      0.1158
    --------------------------------------------
      LOOP:  cpu time     43.3111: real time     43.6828

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2643019E-04  (-0.1872602E-04)
 number of electron      15.0000000 magnetization      -0.0001294
 augmentation part       -0.0032931 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.33544458
  -Hartree energ DENC   =      -683.67696605
  -exchange      EXHF   =        33.26824414
  -V(xc)+E(xc)   XCENC  =       -83.57464236
  PAW double counting   =    103884.03508072  -103783.08388081
  entropy T*S    EENTRO =        -0.00656837
  eigenvalues    EBANDS =       -35.02830367
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15022998 eV

  energy without entropy =      -14.14366161  energy(sigma->0) =      -14.14804052
  exchange ACFDT corr.  =        -0.00725563  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7232: real time      0.7293
    SETDIJ:  cpu time      1.2426: real time      1.2483
    TRIAL :  cpu time     40.8143: real time     41.1683
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1153: real time      0.1166
    --------------------------------------------
      LOOP:  cpu time     42.8972: real time     43.2643

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1468646E-04  (-0.1009353E-04)
 number of electron      15.0000000 magnetization      -0.0001264
 augmentation part       -0.0032835 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.33544458
  -Hartree energ DENC   =      -683.66193486
  -exchange      EXHF   =        33.26813349
  -V(xc)+E(xc)   XCENC  =       -83.57469461
  PAW double counting   =    103908.14512012  -103807.19391313
  entropy T*S    EENTRO =        -0.00654768
  eigenvalues    EBANDS =       -35.04321613
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15024467 eV

  energy without entropy =      -14.14369698  energy(sigma->0) =      -14.14806211
  exchange ACFDT corr.  =        -0.00723293  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7235: real time      0.7296
    SETDIJ:  cpu time      1.2440: real time      1.2498
    TRIAL :  cpu time     40.8527: real time     41.2081
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.0122: real time     40.3587
    CHARGE:  cpu time      0.1147: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     82.9489: real time     83.6640

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7484530E-05  (-0.4577412E-05)
 number of electron      15.0000000 magnetization      -0.0001237
 augmentation part       -0.0032756 magnetization       0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.33544458
  -Hartree energ DENC   =      -683.63205325
  -exchange      EXHF   =        33.26803248
  -V(xc)+E(xc)   XCENC  =       -83.57474373
  PAW double counting   =    103928.73969791  -103827.78849060
  entropy T*S    EENTRO =        -0.00653334
  eigenvalues    EBANDS =       -35.07297828
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15025215 eV

  energy without entropy =      -14.14371881  energy(sigma->0) =      -14.14807437
  exchange ACFDT corr.  =        -0.00721271  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0812


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7782       2 -69.8691       3 -69.6180       4 -69.8721       5 -69.7781
 
 
 
 E-fermi :   3.3858     XC(G=0):  -5.1237     alpha+bet : -8.9779

 Fermi energy:         3.3858194539

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8135      1.00000
      2     -10.0082      1.00000
      3      -8.5654      1.00000
      4      -6.6982      1.00000
      5      -4.3623      1.00000
      6      -1.5542      1.00000
      7       1.5481      1.00000
      8       4.6159     -0.00000
      9       5.3863     -0.00000
     10       7.9129     -0.00000
     11       7.9727     -0.00000
     12      11.8902      0.00000
     13      12.1659      0.00000
     14      16.1366      0.00000
     15      16.1570      0.00000
     16      16.2012      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9794      1.00000
      2      -9.1720      1.00000
      3      -7.7268      1.00000
      4      -5.8481      1.00000
      5      -3.4994      1.00000
      6      -0.7074      1.00000
      7       2.3966      1.00000
      8       5.3337     -0.00000
      9       6.0801     -0.00000
     10       8.4790     -0.00000
     11       8.6141     -0.00000
     12       9.7653      0.00000
     13      10.2593      0.00000
     14      11.4125      0.00000
     15      12.4974      0.00000
     16      12.7782      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9794      1.00000
      2      -9.1720      1.00000
      3      -7.7268      1.00000
      4      -5.8481      1.00000
      5      -3.4994      1.00000
      6      -0.7074      1.00000
      7       2.3966      1.00000
      8       5.3337     -0.00000
      9       6.0801     -0.00000
     10       8.4790     -0.00000
     11       8.6141     -0.00000
     12       9.7653      0.00000
     13      10.2593      0.00000
     14      11.4125      0.00000
     15      12.5221      0.00000
     16      12.8009      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9794      1.00000
      2      -9.1720      1.00000
      3      -7.7268      1.00000
      4      -5.8481      1.00000
      5      -3.4994      1.00000
      6      -0.7074      1.00000
      7       2.3966      1.00000
      8       5.3337     -0.00000
      9       6.0801     -0.00000
     10       8.4790     -0.00000
     11       8.6141     -0.00000
     12       9.7653      0.00000
     13      10.2593      0.00000
     14      11.4125      0.00000
     15      12.4984      0.00000
     16      12.7900      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4737      1.00000
      2      -6.6582      1.00000
      3      -5.2087      1.00000
      4      -3.3027      1.00000
      5      -0.9637      1.00000
      6       1.6373      1.00000
      7       2.5850      1.00000
      8       3.5087      0.07233
      9       4.8037     -0.00000
     10       5.0884     -0.00000
     11       6.5908     -0.00000
     12       7.6452     -0.00000
     13       8.1878     -0.00000
     14       8.6776     -0.00000
     15      10.5123      0.00000
     16      10.8183      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4737      1.00000
      2      -6.6582      1.00000
      3      -5.2087      1.00000
      4      -3.3027      1.00000
      5      -0.9637      1.00000
      6       1.6373      1.00000
      7       2.5850      1.00000
      8       3.5087      0.07235
      9       4.8037     -0.00000
     10       5.0884     -0.00000
     11       6.5908     -0.00000
     12       7.6452     -0.00000
     13       8.1878     -0.00000
     14       8.6776     -0.00000
     15      10.5114      0.00000
     16      10.8145      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4737      1.00000
      2      -6.6582      1.00000
      3      -5.2087      1.00000
      4      -3.3027      1.00000
      5      -0.9637      1.00000
      6       1.6373      1.00000
      7       2.5850      1.00000
      8       3.5087      0.07235
      9       4.8037     -0.00000
     10       5.0884     -0.00000
     11       6.5908     -0.00000
     12       7.6452     -0.00000
     13       8.1878     -0.00000
     14       8.6776     -0.00000
     15      10.5137      0.00000
     16      10.8225      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2910      1.00000
      2      -3.2796      1.00000
      3      -2.4787      1.00000
      4      -2.4439      1.00000
      5      -1.2686      1.00000
      6      -0.8690      1.00000
      7       0.7159      1.00000
      8       1.4415      1.00000
      9       3.3244      0.74089
     10       3.4895      0.11455
     11       5.7206     -0.00000
     12       6.0518     -0.00000
     13       8.3334     -0.00000
     14       8.8463      0.00000
     15      10.3520      0.00000
     16      10.5695      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2910      1.00000
      2      -3.2796      1.00000
      3      -2.4787      1.00000
      4      -2.4439      1.00000
      5      -1.2686      1.00000
      6      -0.8690      1.00000
      7       0.7159      1.00000
      8       1.4415      1.00000
      9       3.3244      0.74097
     10       3.4895      0.11455
     11       5.7206     -0.00000
     12       6.0518     -0.00000
     13       8.3334     -0.00000
     14       8.8463      0.00000
     15      10.3975      0.00000
     16      10.5723      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2910      1.00000
      2      -3.2796      1.00000
      3      -2.4787      1.00000
      4      -2.4439      1.00000
      5      -1.2686      1.00000
      6      -0.8690      1.00000
      7       0.7159      1.00000
      8       1.4415      1.00000
      9       3.3244      0.74101
     10       3.4895      0.11452
     11       5.7206     -0.00000
     12       6.0518     -0.00000
     13       8.3334     -0.00000
     14       8.8463      0.00000
     15      10.3508      0.00000
     16      10.5676      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3093      1.00000
      2      -7.4976      1.00000
      3      -6.0488      1.00000
      4      -4.1480      1.00000
      5      -1.7915      1.00000
      6       0.9609      1.00000
      7       3.9235     -0.00047
      8       6.0694     -0.00000
      9       6.5473     -0.00000
     10       7.2402     -0.00000
     11       7.3408     -0.00000
     12       7.4524     -0.00000
     13       7.5791     -0.00000
     14       8.3962     -0.00000
     15       8.7751     -0.00000
     16      10.0639      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3093      1.00000
      2      -7.4976      1.00000
      3      -6.0488      1.00000
      4      -4.1480      1.00000
      5      -1.7915      1.00000
      6       0.9609      1.00000
      7       3.9235     -0.00047
      8       6.0694     -0.00000
      9       6.5473     -0.00000
     10       7.2402     -0.00000
     11       7.3408     -0.00000
     12       7.4524     -0.00000
     13       7.5791     -0.00000
     14       8.3962     -0.00000
     15       8.7751     -0.00000
     16      10.0618      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3093      1.00000
      2      -7.4976      1.00000
      3      -6.0488      1.00000
      4      -4.1480      1.00000
      5      -1.7915      1.00000
      6       0.9609      1.00000
      7       3.9235     -0.00047
      8       6.0694     -0.00000
      9       6.5473     -0.00000
     10       7.2402     -0.00000
     11       7.3408     -0.00000
     12       7.4524     -0.00000
     13       7.5791     -0.00000
     14       8.3962     -0.00000
     15       8.7751     -0.00000
     16      10.0595      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9538      1.00000
      2      -4.1374      1.00000
      3      -2.7012      1.00000
      4      -0.8255      1.00000
      5       0.0436      1.00000
      6       0.7068      1.00000
      7       1.6784      1.00000
      8       2.5830      1.00000
      9       4.1310     -0.00000
     10       4.3491     -0.00000
     11       4.9777     -0.00000
     12       5.7296     -0.00000
     13       6.5994     -0.00000
     14       7.3835     -0.00000
     15       7.4776     -0.00000
     16       8.8861      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9538      1.00000
      2      -4.1374      1.00000
      3      -2.7012      1.00000
      4      -0.8255      1.00000
      5       0.0436      1.00000
      6       0.7068      1.00000
      7       1.6784      1.00000
      8       2.5830      1.00000
      9       4.1310     -0.00000
     10       4.3491     -0.00000
     11       4.9777     -0.00000
     12       5.7296     -0.00000
     13       6.5994     -0.00000
     14       7.3835     -0.00000
     15       7.4776     -0.00000
     16       8.8846      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9538      1.00000
      2      -4.1374      1.00000
      3      -2.7012      1.00000
      4      -0.8255      1.00000
      5       0.0436      1.00000
      6       0.7068      1.00000
      7       1.6784      1.00000
      8       2.5830      1.00000
      9       4.1310     -0.00000
     10       4.3491     -0.00000
     11       4.9777     -0.00000
     12       5.7296     -0.00000
     13       6.5994     -0.00000
     14       7.3835     -0.00000
     15       7.4776     -0.00000
     16       8.9319      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9538      1.00000
      2      -4.1374      1.00000
      3      -2.7012      1.00000
      4      -0.8255      1.00000
      5       0.0436      1.00000
      6       0.7068      1.00000
      7       1.6784      1.00000
      8       2.5830      1.00000
      9       4.1310     -0.00000
     10       4.3491     -0.00000
     11       4.9777     -0.00000
     12       5.7296     -0.00000
     13       6.5994     -0.00000
     14       7.3835     -0.00000
     15       7.4776     -0.00000
     16       8.8527      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9538      1.00000
      2      -4.1374      1.00000
      3      -2.7012      1.00000
      4      -0.8255      1.00000
      5       0.0436      1.00000
      6       0.7068      1.00000
      7       1.6784      1.00000
      8       2.5830      1.00000
      9       4.1310     -0.00000
     10       4.3491     -0.00000
     11       4.9777     -0.00000
     12       5.7296     -0.00000
     13       6.5994     -0.00000
     14       7.3835     -0.00000
     15       7.4776     -0.00000
     16       8.9313      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9538      1.00000
      2      -4.1374      1.00000
      3      -2.7012      1.00000
      4      -0.8255      1.00000
      5       0.0436      1.00000
      6       0.7068      1.00000
      7       1.6784      1.00000
      8       2.5830      1.00000
      9       4.1310     -0.00000
     10       4.3491     -0.00000
     11       4.9777     -0.00000
     12       5.7296     -0.00000
     13       6.5994     -0.00000
     14       7.3835     -0.00000
     15       7.4776     -0.00000
     16       8.9366      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.7531      1.00000
      2      -0.7454      1.00000
      3      -0.7200      1.00000
      4       0.0044      1.00000
      5       0.0343      1.00000
      6       0.0415      1.00000
      7       1.1161      1.00000
      8       1.1176      1.00000
      9       1.8000      1.00000
     10       2.7380      1.00002
     11       4.1600     -0.00000
     12       4.1633     -0.00000
     13       5.9454     -0.00000
     14       5.9564     -0.00000
     15       5.9760     -0.00000
     16       8.0696     -0.00000
 Fermi energy:         3.3858194539

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8135      1.00000
      2     -10.0082      1.00000
      3      -8.5655      1.00000
      4      -6.6982      1.00000
      5      -4.3624      1.00000
      6      -1.5543      1.00000
      7       1.5481      1.00000
      8       4.6159     -0.00000
      9       5.3864     -0.00000
     10       7.9129     -0.00000
     11       7.9727     -0.00000
     12      11.8902      0.00000
     13      12.1659      0.00000
     14      16.1310      0.00000
     15      16.1662      0.00000
     16      16.2575      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9794      1.00000
      2      -9.1721      1.00000
      3      -7.7269      1.00000
      4      -5.8482      1.00000
      5      -3.4995      1.00000
      6      -0.7074      1.00000
      7       2.3965      1.00000
      8       5.3337     -0.00000
      9       6.0801     -0.00000
     10       8.4789     -0.00000
     11       8.6141     -0.00000
     12       9.7652      0.00000
     13      10.2592      0.00000
     14      11.4125      0.00000
     15      12.4996      0.00000
     16      12.7994      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9794      1.00000
      2      -9.1721      1.00000
      3      -7.7269      1.00000
      4      -5.8482      1.00000
      5      -3.4995      1.00000
      6      -0.7074      1.00000
      7       2.3965      1.00000
      8       5.3337     -0.00000
      9       6.0801     -0.00000
     10       8.4789     -0.00000
     11       8.6141     -0.00000
     12       9.7652      0.00000
     13      10.2592      0.00000
     14      11.4125      0.00000
     15      12.4981      0.00000
     16      12.7964      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9794      1.00000
      2      -9.1721      1.00000
      3      -7.7269      1.00000
      4      -5.8482      1.00000
      5      -3.4995      1.00000
      6      -0.7074      1.00000
      7       2.3965      1.00000
      8       5.3337     -0.00000
      9       6.0801     -0.00000
     10       8.4789     -0.00000
     11       8.6141     -0.00000
     12       9.7652      0.00000
     13      10.2592      0.00000
     14      11.4125      0.00000
     15      12.4999      0.00000
     16      12.7983      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4738      1.00000
      2      -6.6582      1.00000
      3      -5.2088      1.00000
      4      -3.3028      1.00000
      5      -0.9638      1.00000
      6       1.6373      1.00000
      7       2.5849      1.00000
      8       3.5086      0.07251
      9       4.8036     -0.00000
     10       5.0883     -0.00000
     11       6.5907     -0.00000
     12       7.6452     -0.00000
     13       8.1878     -0.00000
     14       8.6775     -0.00000
     15      10.5129      0.00000
     16      10.8203      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4738      1.00000
      2      -6.6582      1.00000
      3      -5.2088      1.00000
      4      -3.3028      1.00000
      5      -0.9638      1.00000
      6       1.6373      1.00000
      7       2.5849      1.00000
      8       3.5086      0.07250
      9       4.8036     -0.00000
     10       5.0883     -0.00000
     11       6.5907     -0.00000
     12       7.6452     -0.00000
     13       8.1878     -0.00000
     14       8.6775     -0.00000
     15      10.5120      0.00000
     16      10.8148      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4738      1.00000
      2      -6.6582      1.00000
      3      -5.2088      1.00000
      4      -3.3028      1.00000
      5      -0.9638      1.00000
      6       1.6373      1.00000
      7       2.5849      1.00000
      8       3.5086      0.07249
      9       4.8036     -0.00000
     10       5.0883     -0.00000
     11       6.5907     -0.00000
     12       7.6452     -0.00000
     13       8.1878     -0.00000
     14       8.6775     -0.00000
     15      10.5134      0.00000
     16      10.8205      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2910      1.00000
      2      -3.2796      1.00000
      3      -2.4788      1.00000
      4      -2.4439      1.00000
      5      -1.2687      1.00000
      6      -0.8691      1.00000
      7       0.7159      1.00000
      8       1.4414      1.00000
      9       3.3242      0.74191
     10       3.4894      0.11478
     11       5.7205     -0.00000
     12       6.0517     -0.00000
     13       8.3334     -0.00000
     14       8.8463      0.00000
     15      10.3511      0.00000
     16      10.5692      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2910      1.00000
      2      -3.2796      1.00000
      3      -2.4788      1.00000
      4      -2.4439      1.00000
      5      -1.2687      1.00000
      6      -0.8691      1.00000
      7       0.7159      1.00000
      8       1.4414      1.00000
      9       3.3242      0.74188
     10       3.4894      0.11480
     11       5.7205     -0.00000
     12       6.0517     -0.00000
     13       8.3334     -0.00000
     14       8.8463      0.00000
     15      10.3507      0.00000
     16      10.5680      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2910      1.00000
      2      -3.2796      1.00000
      3      -2.4788      1.00000
      4      -2.4439      1.00000
      5      -1.2687      1.00000
      6      -0.8691      1.00000
      7       0.7158      1.00000
      8       1.4414      1.00000
      9       3.3242      0.74179
     10       3.4894      0.11484
     11       5.7205     -0.00000
     12       6.0517     -0.00000
     13       8.3334     -0.00000
     14       8.8463      0.00000
     15      10.3508      0.00000
     16      10.5679      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3093      1.00000
      2      -7.4976      1.00000
      3      -6.0489      1.00000
      4      -4.1481      1.00000
      5      -1.7916      1.00000
      6       0.9609      1.00000
      7       3.9235     -0.00047
      8       6.0694     -0.00000
      9       6.5472     -0.00000
     10       7.2401     -0.00000
     11       7.3408     -0.00000
     12       7.4523     -0.00000
     13       7.5791     -0.00000
     14       8.3961     -0.00000
     15       8.7751     -0.00000
     16      10.0614      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3093      1.00000
      2      -7.4976      1.00000
      3      -6.0489      1.00000
      4      -4.1481      1.00000
      5      -1.7916      1.00000
      6       0.9609      1.00000
      7       3.9235     -0.00047
      8       6.0694     -0.00000
      9       6.5472     -0.00000
     10       7.2401     -0.00000
     11       7.3408     -0.00000
     12       7.4523     -0.00000
     13       7.5791     -0.00000
     14       8.3961     -0.00000
     15       8.7751     -0.00000
     16      10.0586      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3093      1.00000
      2      -7.4976      1.00000
      3      -6.0489      1.00000
      4      -4.1481      1.00000
      5      -1.7916      1.00000
      6       0.9609      1.00000
      7       3.9235     -0.00047
      8       6.0694     -0.00000
      9       6.5472     -0.00000
     10       7.2401     -0.00000
     11       7.3408     -0.00000
     12       7.4523     -0.00000
     13       7.5791     -0.00000
     14       8.3961     -0.00000
     15       8.7751     -0.00000
     16      10.0629      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9538      1.00000
      2      -4.1374      1.00000
      3      -2.7013      1.00000
      4      -0.8256      1.00000
      5       0.0436      1.00000
      6       0.7067      1.00000
      7       1.6783      1.00000
      8       2.5829      1.00000
      9       4.1309     -0.00000
     10       4.3491     -0.00000
     11       4.9776     -0.00000
     12       5.7295     -0.00000
     13       6.5993     -0.00000
     14       7.3834     -0.00000
     15       7.4776     -0.00000
     16       8.8678      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9538      1.00000
      2      -4.1374      1.00000
      3      -2.7013      1.00000
      4      -0.8256      1.00000
      5       0.0436      1.00000
      6       0.7067      1.00000
      7       1.6783      1.00000
      8       2.5829      1.00000
      9       4.1310     -0.00000
     10       4.3491     -0.00000
     11       4.9776     -0.00000
     12       5.7295     -0.00000
     13       6.5993     -0.00000
     14       7.3834     -0.00000
     15       7.4776     -0.00000
     16       8.8491      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9538      1.00000
      2      -4.1374      1.00000
      3      -2.7013      1.00000
      4      -0.8256      1.00000
      5       0.0436      1.00000
      6       0.7067      1.00000
      7       1.6783      1.00000
      8       2.5829      1.00000
      9       4.1310     -0.00000
     10       4.3491     -0.00000
     11       4.9776     -0.00000
     12       5.7295     -0.00000
     13       6.5993     -0.00000
     14       7.3834     -0.00000
     15       7.4776     -0.00000
     16       8.8663      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9538      1.00000
      2      -4.1374      1.00000
      3      -2.7013      1.00000
      4      -0.8256      1.00000
      5       0.0436      1.00000
      6       0.7067      1.00000
      7       1.6783      1.00000
      8       2.5829      1.00000
      9       4.1309     -0.00000
     10       4.3491     -0.00000
     11       4.9776     -0.00000
     12       5.7295     -0.00000
     13       6.5993     -0.00000
     14       7.3834     -0.00000
     15       7.4776     -0.00000
     16       8.9047      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9538      1.00000
      2      -4.1374      1.00000
      3      -2.7013      1.00000
      4      -0.8256      1.00000
      5       0.0436      1.00000
      6       0.7067      1.00000
      7       1.6783      1.00000
      8       2.5829      1.00000
      9       4.1310     -0.00000
     10       4.3491     -0.00000
     11       4.9776     -0.00000
     12       5.7295     -0.00000
     13       6.5993     -0.00000
     14       7.3834     -0.00000
     15       7.4776     -0.00000
     16       8.8554      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9538      1.00000
      2      -4.1374      1.00000
      3      -2.7013      1.00000
      4      -0.8256      1.00000
      5       0.0436      1.00000
      6       0.7067      1.00000
      7       1.6783      1.00000
      8       2.5829      1.00000
      9       4.1310     -0.00000
     10       4.3491     -0.00000
     11       4.9776     -0.00000
     12       5.7295     -0.00000
     13       6.5993     -0.00000
     14       7.3834     -0.00000
     15       7.4776     -0.00000
     16       8.8884      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.7531      1.00000
      2      -0.7455      1.00000
      3      -0.7200      1.00000
      4       0.0043      1.00000
      5       0.0343      1.00000
      6       0.0414      1.00000
      7       1.1160      1.00000
      8       1.1175      1.00000
      9       1.8000      1.00000
     10       2.7380      1.00002
     11       4.1600     -0.00000
     12       4.1632     -0.00000
     13       5.9453     -0.00000
     14       5.9563     -0.00000
     15       5.9760     -0.00000
     16       8.0675     -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  23.488   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  15.760   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  15.760
 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  23.488  -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  15.760   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  15.760
 total augmentation occupancy for first ion, spin component:           1
117.419 -62.706   0.000  -0.137   0.000  -0.000  -0.015  -0.000
-62.706  33.487  -0.000   0.064  -0.000   0.000   0.009   0.000
  0.000  -0.000   2.090   0.000   0.000  -0.324  -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   2.090  -0.000   0.000  -0.324
 -0.000   0.000  -0.324  -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  -0.324   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     33.0162: real time     33.2713
    FORNL :  cpu time      0.3818: real time      0.3872
    FORCOR:  cpu time      1.9673: real time      1.9786
    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
 -----------------------------------------------------------------------------------------------
   0.399E-04 -.119E-04 0.181E+03   0.436E-13 0.276E-13 -.180E+03   -.416E-04 0.120E-04 -.117E+01
   0.726E-05 0.390E-05 0.883E+02   -.525E-14 -.971E-15 -.892E+02   -.214E-05 -.517E-05 0.908E+00
   -.201E-05 0.181E-05 -.227E+00   -.131E-12 -.746E-13 0.210E+00   -.468E-05 0.180E-05 0.840E-02
   0.169E-04 0.255E-05 -.887E+02   0.128E-12 0.753E-13 0.895E+02   -.143E-04 0.981E-06 -.851E+00
   0.137E-03 -.423E-04 -.180E+03   -.453E-13 -.242E-13 0.179E+03   -.151E-03 0.468E-04 0.111E+01
 -----------------------------------------------------------------------------------------------
   0.211E-03 -.481E-04 -.936E-02   -.971E-14 0.313E-14 -.284E-13   -.213E-03 0.565E-04 0.622E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001     -0.000002     -0.091605
      0.00000      0.00000      2.33311         0.000007     -0.000003      0.041826
      1.42873      0.82488      4.69975        -0.000005      0.000001     -0.007301
      2.85746      1.64976      7.06746         0.000005      0.000002      0.011585
      0.00000      0.00000      9.41622        -0.000009      0.000002      0.045495
 -----------------------------------------------------------------------------------
    total drift:                               -0.000010      0.000011     -0.008917


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.15025215 eV

  energy  without entropy=      -14.14371881  energy(sigma->0) =      -14.14807437
 
 d Force = 0.8585281E-03[ 0.815E-03, 0.902E-03]  d Energy = 0.8915557E-03-0.330E-04
 d Force = 0.3665968E+01[ 0.366E+01, 0.367E+01]  d Ewald  = 0.3665968E+01-0.330E-06


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


    POTLOK:  cpu time      1.9749: real time      1.9862


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.109E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  19.8993
 eigenvalue spectrum of G is 19.8993


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


    WAVPRE:  cpu time      0.0061: real time      0.0826
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0227: real time      0.0228
    POTLOK:  cpu time      1.9743: real time      1.9865
    EDDIAG:  cpu time     40.0629: real time     40.4094
    CHARGE:  cpu time      0.1160: real time      0.1173
 writing wavefunctions
     LOOP+:  cpu time    637.1161: real time    642.8037


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


    POTLOK:  cpu time      0.7239: real time      0.7308
    SETDIJ:  cpu time      1.2412: real time      1.2466
    TRIAL :  cpu time     40.4478: real time     40.7950
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1159: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time     42.5331: real time     42.8945

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6820124E-01  (-0.5479624E-01)
 number of electron      15.0000000 magnetization      -0.0000816
 augmentation part       -0.0047783 magnetization       0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       373.37237817
  -Hartree energ DENC   =      -676.06074287
  -exchange      EXHF   =        33.23596286
  -V(xc)+E(xc)   XCENC  =       -83.58599992
  PAW double counting   =    102455.41724909  -102354.46247344
  entropy T*S    EENTRO =        -0.00310873
  eigenvalues    EBANDS =       -30.57600580
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.08204343 eV

  energy without entropy =      -14.07893470  energy(sigma->0) =      -14.08100719
  exchange ACFDT corr.  =        -0.00484685  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7236: real time      0.7297
    SETDIJ:  cpu time      1.2405: real time      1.2459
    TRIAL :  cpu time     40.4623: real time     40.8107
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1165: real time      0.1178
    --------------------------------------------
      LOOP:  cpu time     42.5448: real time     42.9060

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2842734E-01  (-0.3180965E-01)
 number of electron      15.0000000 magnetization      -0.0000696
 augmentation part       -0.0046627 magnetization       0.0000072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       373.37237817
  -Hartree energ DENC   =      -672.43549611
  -exchange      EXHF   =        33.21973742
  -V(xc)+E(xc)   XCENC  =       -83.59228028
  PAW double counting   =    102345.18855412  -102244.23346428
  entropy T*S    EENTRO =        -0.00259162
  eigenvalues    EBANDS =       -34.20817532
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.11047077 eV

  energy without entropy =      -14.10787916  energy(sigma->0) =      -14.10960690
  exchange ACFDT corr.  =        -0.00434728  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7241: real time      0.7302
    SETDIJ:  cpu time      1.2403: real time      1.2456
    TRIAL :  cpu time     40.4987: real time     40.8463
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1164: real time      0.1177
    --------------------------------------------
      LOOP:  cpu time     42.5812: real time     42.9415

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1999407E-01  (-0.1461300E-01)
 number of electron      15.0000000 magnetization      -0.0000640
 augmentation part       -0.0045631 magnetization       0.0000117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       373.37237817
  -Hartree energ DENC   =      -670.44887960
  -exchange      EXHF   =        33.20715364
  -V(xc)+E(xc)   XCENC  =       -83.59707388
  PAW double counting   =    102306.56990134  -102205.61459295
  entropy T*S    EENTRO =        -0.00254727
  eigenvalues    EBANDS =       -36.19814419
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.13046485 eV

  energy without entropy =      -14.12791758  energy(sigma->0) =      -14.12961576
  exchange ACFDT corr.  =        -0.00397308  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7232: real time      0.7294
    SETDIJ:  cpu time      1.2387: real time      1.2440
    TRIAL :  cpu time     41.2760: real time     41.6363
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1156: real time      0.1170
    --------------------------------------------
      LOOP:  cpu time     43.3553: real time     43.7284

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9974088E-02  (-0.1006214E-01)
 number of electron      15.0000000 magnetization      -0.0000619
 augmentation part       -0.0045000 magnetization       0.0000128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       373.37237817
  -Hartree energ DENC   =      -671.13111829
  -exchange      EXHF   =        33.20436135
  -V(xc)+E(xc)   XCENC  =       -83.59813622
  PAW double counting   =    102354.22717113  -102253.27219853
  entropy T*S    EENTRO =        -0.00269043
  eigenvalues    EBANDS =       -35.52173352
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14043893 eV

  energy without entropy =      -14.13774850  energy(sigma->0) =      -14.13954212
  exchange ACFDT corr.  =        -0.00393672  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7299
    SETDIJ:  cpu time      1.2394: real time      1.2448
    TRIAL :  cpu time     41.1826: real time     41.5383
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1161: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time     43.2643: real time     43.6328

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5174881E-02  (-0.3991249E-02)
 number of electron      15.0000000 magnetization      -0.0000615
 augmentation part       -0.0044501 magnetization       0.0000113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       373.37237817
  -Hartree energ DENC   =      -672.26071886
  -exchange      EXHF   =        33.20647237
  -V(xc)+E(xc)   XCENC  =       -83.59743757
  PAW double counting   =    102452.43364104  -102351.47918240
  entropy T*S    EENTRO =        -0.00271689
  eigenvalues    EBANDS =       -34.39946038
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14561382 eV

  energy without entropy =      -14.14289693  energy(sigma->0) =      -14.14470819
  exchange ACFDT corr.  =        -0.00403514  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7238: real time      0.7299
    SETDIJ:  cpu time      1.2402: real time      1.2455
    TRIAL :  cpu time     40.6605: real time     41.0099
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1161: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time     42.7423: real time     43.1045

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2933978E-02  (-0.2314061E-02)
 number of electron      15.0000000 magnetization      -0.0000609
 augmentation part       -0.0043967 magnetization       0.0000085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       373.37237817
  -Hartree energ DENC   =      -672.37385938
  -exchange      EXHF   =        33.20832407
  -V(xc)+E(xc)   XCENC  =       -83.59692113
  PAW double counting   =    102591.01869231  -102490.06467987
  entropy T*S    EENTRO =        -0.00266756
  eigenvalues    EBANDS =       -34.29114932
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14854779 eV

  energy without entropy =      -14.14588024  energy(sigma->0) =      -14.14765861
  exchange ACFDT corr.  =        -0.00405203  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7238: real time      0.7300
    SETDIJ:  cpu time      1.2418: real time      1.2472
    TRIAL :  cpu time     40.7359: real time     41.0867
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1164: real time      0.1177
    --------------------------------------------
      LOOP:  cpu time     42.8200: real time     43.1837

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1319834E-02  (-0.1288307E-02)
 number of electron      15.0000000 magnetization      -0.0000595
 augmentation part       -0.0043355 magnetization       0.0000058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       373.37237817
  -Hartree energ DENC   =      -671.93731084
  -exchange      EXHF   =        33.20905878
  -V(xc)+E(xc)   XCENC  =       -83.59679857
  PAW double counting   =    102750.29505049  -102649.34130143
  entropy T*S    EENTRO =        -0.00264693
  eigenvalues    EBANDS =       -34.72966092
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14986763 eV

  energy without entropy =      -14.14722070  energy(sigma->0) =      -14.14898532
  exchange ACFDT corr.  =        -0.00401583  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7294
    SETDIJ:  cpu time      1.2459: real time      1.2513
    TRIAL :  cpu time     40.8054: real time     41.1589
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1163: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time     42.8927: real time     43.2590

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7665790E-03  (-0.6857097E-03)
 number of electron      15.0000000 magnetization      -0.0000573
 augmentation part       -0.0042669 magnetization       0.0000041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       373.37237817
  -Hartree energ DENC   =      -671.80223689
  -exchange      EXHF   =        33.20981869
  -V(xc)+E(xc)   XCENC  =       -83.59657523
  PAW double counting   =    102916.01499596  -102815.06133021
  entropy T*S    EENTRO =        -0.00264959
  eigenvalues    EBANDS =       -34.86642201
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15063421 eV

  energy without entropy =      -14.14798461  energy(sigma->0) =      -14.14975101
  exchange ACFDT corr.  =        -0.00400034  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7244: real time      0.7303
    SETDIJ:  cpu time      1.2387: real time      1.2440
    TRIAL :  cpu time     40.4457: real time     40.7937
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1163: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time     42.5268: real time     42.8874

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5504623E-03  (-0.4793517E-03)
 number of electron      15.0000000 magnetization      -0.0000545
 augmentation part       -0.0041966 magnetization       0.0000033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       373.37237817
  -Hartree energ DENC   =      -672.02828858
  -exchange      EXHF   =        33.21066483
  -V(xc)+E(xc)   XCENC  =       -83.59627040
  PAW double counting   =    103081.54839618  -102980.59478257
  entropy T*S    EENTRO =        -0.00263732
  eigenvalues    EBANDS =       -34.64201695
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15118467 eV

  energy without entropy =      -14.14854734  energy(sigma->0) =      -14.15030556
  exchange ACFDT corr.  =        -0.00400148  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7296
    SETDIJ:  cpu time      1.2409: real time      1.2463
    TRIAL :  cpu time     40.4580: real time     40.8048
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1159: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time     42.5401: real time     42.8996

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2995488E-03  (-0.2753664E-03)
 number of electron      15.0000000 magnetization      -0.0000513
 augmentation part       -0.0041308 magnetization       0.0000031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       373.37237817
  -Hartree energ DENC   =      -672.20736417
  -exchange      EXHF   =        33.21087656
  -V(xc)+E(xc)   XCENC  =       -83.59619306
  PAW double counting   =    103235.09142392  -103134.13778355
  entropy T*S    EENTRO =        -0.00260183
  eigenvalues    EBANDS =       -34.46356901
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15148422 eV

  energy without entropy =      -14.14888238  energy(sigma->0) =      -14.15061694
  exchange ACFDT corr.  =        -0.00399259  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7292
    SETDIJ:  cpu time      1.2386: real time      1.2440
    TRIAL :  cpu time     40.5640: real time     40.9124
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.1167: real time      0.1179
    --------------------------------------------
      LOOP:  cpu time     42.6441: real time     43.0053

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2040309E-03  (-0.1354711E-03)
 number of electron      15.0000000 magnetization      -0.0000485
 augmentation part       -0.0040737 magnetization       0.0000034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       373.37237817
  -Hartree energ DENC   =      -672.15190916
  -exchange      EXHF   =        33.21039873
  -V(xc)+E(xc)   XCENC  =       -83.59637970
  PAW double counting   =    103369.54069109  -103268.58698239
  entropy T*S    EENTRO =        -0.00256426
  eigenvalues    EBANDS =       -34.51866739
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15168825 eV

  energy without entropy =      -14.14912398  energy(sigma->0) =      -14.15083349
  exchange ACFDT corr.  =        -0.00396768  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7243: real time      0.7304
    SETDIJ:  cpu time      1.2411: real time      1.2464
    TRIAL :  cpu time     40.4711: real time     40.8187
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1163: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time     42.5544: real time     42.9148

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9792144E-04  (-0.7416358E-04)
 number of electron      15.0000000 magnetization      -0.0000463
 augmentation part       -0.0040251 magnetization       0.0000038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       373.37237817
  -Hartree energ DENC   =      -672.01395665
  -exchange      EXHF   =        33.20986727
  -V(xc)+E(xc)   XCENC  =       -83.59660029
  PAW double counting   =    103485.87468279  -103384.92100516
  entropy T*S    EENTRO =        -0.00254712
  eigenvalues    EBANDS =       -34.65597228
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15178617 eV

  energy without entropy =      -14.14923905  energy(sigma->0) =      -14.15093713
  exchange ACFDT corr.  =        -0.00394139  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  13)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7300
    SETDIJ:  cpu time      1.2382: real time      1.2434
    TRIAL :  cpu time     40.2783: real time     40.6231
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1160: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time     42.3581: real time     42.7155

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4732952E-04  (-0.3838632E-04)
 number of electron      15.0000000 magnetization      -0.0000446
 augmentation part       -0.0039839 magnetization       0.0000041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       373.37237817
  -Hartree energ DENC   =      -671.97128543
  -exchange      EXHF   =        33.20973398
  -V(xc)+E(xc)   XCENC  =       -83.59667544
  PAW double counting   =    103587.49553454  -103486.54185824
  entropy T*S    EENTRO =        -0.00254829
  eigenvalues    EBANDS =       -34.69849820
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15183350 eV

  energy without entropy =      -14.14928521  energy(sigma->0) =      -14.15098407
  exchange ACFDT corr.  =        -0.00392957  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  14)  ---------------------------------------


    POTLOK:  cpu time      0.7246: real time      0.7308
    SETDIJ:  cpu time      1.2389: real time      1.2443
    TRIAL :  cpu time     40.3298: real time     40.6778
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1162: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time     42.4113: real time     42.7721

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2900571E-04  (-0.1814647E-04)
 number of electron      15.0000000 magnetization      -0.0000432
 augmentation part       -0.0039488 magnetization       0.0000039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       373.37237817
  -Hartree energ DENC   =      -672.02245254
  -exchange      EXHF   =        33.20991230
  -V(xc)+E(xc)   XCENC  =       -83.59663212
  PAW double counting   =    103676.25465581  -103575.30102869
  entropy T*S    EENTRO =        -0.00255091
  eigenvalues    EBANDS =       -34.64753139
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15186250 eV

  energy without entropy =      -14.14931159  energy(sigma->0) =      -14.15101220
  exchange ACFDT corr.  =        -0.00393071  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  15)  ---------------------------------------


    POTLOK:  cpu time      0.7230: real time      0.7292
    SETDIJ:  cpu time      1.2388: real time      1.2440
    TRIAL :  cpu time     40.5309: real time     40.8797
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1164: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time     42.6108: real time     42.9723

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1257568E-04  (-0.1305577E-04)
 number of electron      15.0000000 magnetization      -0.0000419
 augmentation part       -0.0039193 magnetization       0.0000035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       373.37237817
  -Hartree energ DENC   =      -672.06923480
  -exchange      EXHF   =        33.21009606
  -V(xc)+E(xc)   XCENC  =       -83.59658667
  PAW double counting   =    103752.98241330  -103652.02886541
  entropy T*S    EENTRO =        -0.00254745
  eigenvalues    EBANDS =       -34.60090906
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15187508 eV

  energy without entropy =      -14.14932764  energy(sigma->0) =      -14.15102593
  exchange ACFDT corr.  =        -0.00393292  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  16)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7294
    SETDIJ:  cpu time      1.2400: real time      1.2454
    TRIAL :  cpu time     40.5743: real time     40.9215
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.1279: real time     40.4732
    CHARGE:  cpu time      0.1163: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time     82.7837: real time     83.4890

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9811454E-05  (-0.7972226E-05)
 number of electron      15.0000000 magnetization      -0.0000407
 augmentation part       -0.0038941 magnetization       0.0000030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       373.37237817
  -Hartree energ DENC   =      -672.06666207
  -exchange      EXHF   =        33.21008412
  -V(xc)+E(xc)   XCENC  =       -83.59659477
  PAW double counting   =    103817.76555182  -103716.81201680
  entropy T*S    EENTRO =        -0.00254217
  eigenvalues    EBANDS =       -34.60351167
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15188489 eV

  energy without entropy =      -14.14934273  energy(sigma->0) =      -14.15103750
  exchange ACFDT corr.  =        -0.00393084  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0592


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7615       2 -69.8500       3 -69.5808       4 -69.8688       5 -69.7828
 
 
 
 E-fermi :   3.3801     XC(G=0):  -5.1321     alpha+bet : -8.9779

 Fermi energy:         3.3801323643

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7484      1.00000
      2      -9.9607      1.00000
      3      -8.5279      1.00000
      4      -6.6851      1.00000
      5      -4.3853      1.00000
      6      -1.5484      1.00000
      7       1.5127      1.00000
      8       4.5744     -0.00000
      9       5.3565     -0.00000
     10       7.8979     -0.00000
     11       7.9411     -0.00000
     12      11.8764      0.00000
     13      12.1437      0.00000
     14      16.1948      0.00000
     15      16.2173      0.00000
     16      16.2306      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9141      1.00000
      2      -9.1242      1.00000
      3      -7.6893      1.00000
      4      -5.8351      1.00000
      5      -3.5233      1.00000
      6      -0.7017      1.00000
      7       2.3619      1.00000
      8       5.2944     -0.00000
      9       6.0507     -0.00000
     10       8.4696     -0.00000
     11       8.5920     -0.00000
     12       9.8145      0.00000
     13      10.3085      0.00000
     14      11.4469      0.00000
     15      12.4808      0.00000
     16      12.7754      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9141      1.00000
      2      -9.1242      1.00000
      3      -7.6893      1.00000
      4      -5.8351      1.00000
      5      -3.5233      1.00000
      6      -0.7017      1.00000
      7       2.3619      1.00000
      8       5.2944     -0.00000
      9       6.0507     -0.00000
     10       8.4696     -0.00000
     11       8.5920     -0.00000
     12       9.8145      0.00000
     13      10.3085      0.00000
     14      11.4469      0.00000
     15      12.4924      0.00000
     16      12.7856      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9141      1.00000
      2      -9.1242      1.00000
      3      -7.6893      1.00000
      4      -5.8351      1.00000
      5      -3.5233      1.00000
      6      -0.7017      1.00000
      7       2.3619      1.00000
      8       5.2944     -0.00000
      9       6.0507     -0.00000
     10       8.4696     -0.00000
     11       8.5920     -0.00000
     12       9.8145      0.00000
     13      10.3085      0.00000
     14      11.4469      0.00000
     15      12.4817      0.00000
     16      12.7829      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4076      1.00000
      2      -6.6091      1.00000
      3      -5.1709      1.00000
      4      -3.2898      1.00000
      5      -0.9893      1.00000
      6       1.6522      1.00000
      7       2.6431      1.00000
      8       3.5612     -0.01112
      9       4.8297     -0.00000
     10       5.0686     -0.00000
     11       6.6040     -0.00000
     12       7.6067     -0.00000
     13       8.1587     -0.00000
     14       8.6545     -0.00000
     15      10.4972      0.00000
     16      10.7929      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4076      1.00000
      2      -6.6091      1.00000
      3      -5.1709      1.00000
      4      -3.2898      1.00000
      5      -0.9893      1.00000
      6       1.6522      1.00000
      7       2.6431      1.00000
      8       3.5612     -0.01110
      9       4.8296     -0.00000
     10       5.0686     -0.00000
     11       6.6040     -0.00000
     12       7.6067     -0.00000
     13       8.1587     -0.00000
     14       8.6545     -0.00000
     15      10.4966      0.00000
     16      10.7884      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4076      1.00000
      2      -6.6091      1.00000
      3      -5.1709      1.00000
      4      -3.2898      1.00000
      5      -0.9893      1.00000
      6       1.6522      1.00000
      7       2.6431      1.00000
      8       3.5612     -0.01111
      9       4.8296     -0.00000
     10       5.0686     -0.00000
     11       6.6040     -0.00000
     12       7.6067     -0.00000
     13       8.1587     -0.00000
     14       8.6545     -0.00000
     15      10.4986      0.00000
     16      10.7941      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2235      1.00000
      2      -3.2100      1.00000
      3      -2.4258      1.00000
      4      -2.3896      1.00000
      5      -1.2249      1.00000
      6      -0.8336      1.00000
      7       0.7291      1.00000
      8       1.4506      1.00000
      9       3.2943      0.82835
     10       3.4574      0.19506
     11       5.7252     -0.00000
     12       6.0498     -0.00000
     13       8.2944     -0.00000
     14       8.8205     -0.00000
     15      10.4144      0.00000
     16      10.5669      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2235      1.00000
      2      -3.2100      1.00000
      3      -2.4259      1.00000
      4      -2.3896      1.00000
      5      -1.2249      1.00000
      6      -0.8336      1.00000
      7       0.7291      1.00000
      8       1.4506      1.00000
      9       3.2943      0.82851
     10       3.4574      0.19506
     11       5.7252     -0.00000
     12       6.0498     -0.00000
     13       8.2943     -0.00000
     14       8.8205     -0.00000
     15      10.4246      0.00000
     16      10.5679      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2235      1.00000
      2      -3.2100      1.00000
      3      -2.4259      1.00000
      4      -2.3896      1.00000
      5      -1.2249      1.00000
      6      -0.8336      1.00000
      7       0.7291      1.00000
      8       1.4506      1.00000
      9       3.2943      0.82854
     10       3.4574      0.19498
     11       5.7251     -0.00000
     12       6.0498     -0.00000
     13       8.2943     -0.00000
     14       8.8205     -0.00000
     15      10.4140      0.00000
     16      10.5661      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2436      1.00000
      2      -7.4491      1.00000
      3      -6.0111      1.00000
      4      -4.1349      1.00000
      5      -1.8167      1.00000
      6       0.9667      1.00000
      7       3.8975     -0.00078
      8       6.0976     -0.00000
      9       6.5974     -0.00000
     10       7.2891     -0.00000
     11       7.3466     -0.00000
     12       7.4953     -0.00000
     13       7.5581     -0.00000
     14       8.4341     -0.00000
     15       8.8081     -0.00000
     16      10.0538      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2436      1.00000
      2      -7.4491      1.00000
      3      -6.0111      1.00000
      4      -4.1349      1.00000
      5      -1.8167      1.00000
      6       0.9667      1.00000
      7       3.8975     -0.00078
      8       6.0976     -0.00000
      9       6.5974     -0.00000
     10       7.2891     -0.00000
     11       7.3466     -0.00000
     12       7.4953     -0.00000
     13       7.5581     -0.00000
     14       8.4341     -0.00000
     15       8.8081     -0.00000
     16      10.0483      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2436      1.00000
      2      -7.4491      1.00000
      3      -6.0110      1.00000
      4      -4.1349      1.00000
      5      -1.8167      1.00000
      6       0.9667      1.00000
      7       3.8975     -0.00078
      8       6.0976     -0.00000
      9       6.5974     -0.00000
     10       7.2891     -0.00000
     11       7.3466     -0.00000
     12       7.4953     -0.00000
     13       7.5581     -0.00000
     14       8.4341     -0.00000
     15       8.8081     -0.00000
     16      10.0428      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8870      1.00000
      2      -4.0869      1.00000
      3      -2.6622      1.00000
      4      -0.8094      1.00000
      5       0.1104      1.00000
      6       0.7458      1.00000
      7       1.6790      1.00000
      8       2.6088      1.00000
      9       4.1478     -0.00000
     10       4.3614     -0.00000
     11       5.0306     -0.00000
     12       5.7610     -0.00000
     13       6.5959     -0.00000
     14       7.3735     -0.00000
     15       7.4715     -0.00000
     16       8.8862      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8870      1.00000
      2      -4.0869      1.00000
      3      -2.6622      1.00000
      4      -0.8094      1.00000
      5       0.1104      1.00000
      6       0.7458      1.00000
      7       1.6790      1.00000
      8       2.6088      1.00000
      9       4.1478     -0.00000
     10       4.3614     -0.00000
     11       5.0306     -0.00000
     12       5.7610     -0.00000
     13       6.5959     -0.00000
     14       7.3735     -0.00000
     15       7.4715     -0.00000
     16       8.8834      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8870      1.00000
      2      -4.0869      1.00000
      3      -2.6622      1.00000
      4      -0.8094      1.00000
      5       0.1104      1.00000
      6       0.7458      1.00000
      7       1.6790      1.00000
      8       2.6088      1.00000
      9       4.1478     -0.00000
     10       4.3614     -0.00000
     11       5.0306     -0.00000
     12       5.7610     -0.00000
     13       6.5959     -0.00000
     14       7.3735     -0.00000
     15       7.4715     -0.00000
     16       8.9374      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8870      1.00000
      2      -4.0869      1.00000
      3      -2.6622      1.00000
      4      -0.8094      1.00000
      5       0.1104      1.00000
      6       0.7458      1.00000
      7       1.6790      1.00000
      8       2.6088      1.00000
      9       4.1478     -0.00000
     10       4.3614     -0.00000
     11       5.0306     -0.00000
     12       5.7610     -0.00000
     13       6.5959     -0.00000
     14       7.3734     -0.00000
     15       7.4715     -0.00000
     16       8.8489      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8870      1.00000
      2      -4.0869      1.00000
      3      -2.6622      1.00000
      4      -0.8094      1.00000
      5       0.1104      1.00000
      6       0.7458      1.00000
      7       1.6790      1.00000
      8       2.6088      1.00000
      9       4.1478     -0.00000
     10       4.3614     -0.00000
     11       5.0306     -0.00000
     12       5.7610     -0.00000
     13       6.5959     -0.00000
     14       7.3734     -0.00000
     15       7.4715     -0.00000
     16       8.9364      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8870      1.00000
      2      -4.0869      1.00000
      3      -2.6622      1.00000
      4      -0.8094      1.00000
      5       0.1104      1.00000
      6       0.7458      1.00000
      7       1.6790      1.00000
      8       2.6088      1.00000
      9       4.1478     -0.00000
     10       4.3614     -0.00000
     11       5.0306     -0.00000
     12       5.7610     -0.00000
     13       6.5959     -0.00000
     14       7.3735     -0.00000
     15       7.4715     -0.00000
     16       8.9418      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6913      1.00000
      2      -0.6725      1.00000
      3      -0.6549      1.00000
      4       0.0569      1.00000
      5       0.0795      1.00000
      6       0.0965      1.00000
      7       1.1608      1.00000
      8       1.1646      1.00000
      9       1.8282      1.00000
     10       2.7530      1.00004
     11       4.1644     -0.00000
     12       4.1765     -0.00000
     13       5.9102     -0.00000
     14       5.9431     -0.00000
     15       5.9484     -0.00000
     16       8.0700     -0.00000
 Fermi energy:         3.3801323643

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7484      1.00000
      2      -9.9607      1.00000
      3      -8.5280      1.00000
      4      -6.6851      1.00000
      5      -4.3854      1.00000
      6      -1.5485      1.00000
      7       1.5127      1.00000
      8       4.5744     -0.00000
      9       5.3564     -0.00000
     10       7.8980     -0.00000
     11       7.9411     -0.00000
     12      11.8763      0.00000
     13      12.1437      0.00000
     14      16.1919      0.00000
     15      16.2081      0.00000
     16      16.2789      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9141      1.00000
      2      -9.1242      1.00000
      3      -7.6893      1.00000
      4      -5.8351      1.00000
      5      -3.5234      1.00000
      6      -0.7017      1.00000
      7       2.3619      1.00000
      8       5.2944     -0.00000
      9       6.0507     -0.00000
     10       8.4696     -0.00000
     11       8.5919     -0.00000
     12       9.8145      0.00000
     13      10.3085      0.00000
     14      11.4469      0.00000
     15      12.4829      0.00000
     16      12.7874      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9141      1.00000
      2      -9.1242      1.00000
      3      -7.6893      1.00000
      4      -5.8351      1.00000
      5      -3.5234      1.00000
      6      -0.7017      1.00000
      7       2.3619      1.00000
      8       5.2944     -0.00000
      9       6.0507     -0.00000
     10       8.4696     -0.00000
     11       8.5919     -0.00000
     12       9.8145      0.00000
     13      10.3085      0.00000
     14      11.4469      0.00000
     15      12.4810      0.00000
     16      12.7865      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9141      1.00000
      2      -9.1242      1.00000
      3      -7.6893      1.00000
      4      -5.8351      1.00000
      5      -3.5234      1.00000
      6      -0.7017      1.00000
      7       2.3619      1.00000
      8       5.2944     -0.00000
      9       6.0507     -0.00000
     10       8.4696     -0.00000
     11       8.5919     -0.00000
     12       9.8145      0.00000
     13      10.3085      0.00000
     14      11.4469      0.00000
     15      12.4828      0.00000
     16      12.7840      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4076      1.00000
      2      -6.6091      1.00000
      3      -5.1709      1.00000
      4      -3.2898      1.00000
      5      -0.9894      1.00000
      6       1.6522      1.00000
      7       2.6431      1.00000
      8       3.5612     -0.01111
      9       4.8296     -0.00000
     10       5.0686     -0.00000
     11       6.6040     -0.00000
     12       7.6067     -0.00000
     13       8.1587     -0.00000
     14       8.6544     -0.00000
     15      10.4977      0.00000
     16      10.7932      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4076      1.00000
      2      -6.6091      1.00000
      3      -5.1709      1.00000
      4      -3.2898      1.00000
      5      -0.9894      1.00000
      6       1.6522      1.00000
      7       2.6431      1.00000
      8       3.5612     -0.01112
      9       4.8296     -0.00000
     10       5.0686     -0.00000
     11       6.6040     -0.00000
     12       7.6067     -0.00000
     13       8.1587     -0.00000
     14       8.6544     -0.00000
     15      10.4973      0.00000
     16      10.7886      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4076      1.00000
      2      -6.6091      1.00000
      3      -5.1709      1.00000
      4      -3.2898      1.00000
      5      -0.9894      1.00000
      6       1.6522      1.00000
      7       2.6431      1.00000
      8       3.5612     -0.01113
      9       4.8296     -0.00000
     10       5.0686     -0.00000
     11       6.6040     -0.00000
     12       7.6067     -0.00000
     13       8.1587     -0.00000
     14       8.6544     -0.00000
     15      10.4986      0.00000
     16      10.7925      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2235      1.00000
      2      -3.2100      1.00000
      3      -2.4259      1.00000
      4      -2.3896      1.00000
      5      -1.2249      1.00000
      6      -0.8336      1.00000
      7       0.7291      1.00000
      8       1.4505      1.00000
      9       3.2942      0.82898
     10       3.4574      0.19505
     11       5.7251     -0.00000
     12       6.0498     -0.00000
     13       8.2943     -0.00000
     14       8.8205     -0.00000
     15      10.4142      0.00000
     16      10.5664      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2235      1.00000
      2      -3.2100      1.00000
      3      -2.4259      1.00000
      4      -2.3896      1.00000
      5      -1.2249      1.00000
      6      -0.8336      1.00000
      7       0.7291      1.00000
      8       1.4505      1.00000
      9       3.2942      0.82887
     10       3.4574      0.19514
     11       5.7251     -0.00000
     12       6.0498     -0.00000
     13       8.2943     -0.00000
     14       8.8205     -0.00000
     15      10.4141      0.00000
     16      10.5663      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2235      1.00000
      2      -3.2100      1.00000
      3      -2.4259      1.00000
      4      -2.3896      1.00000
      5      -1.2249      1.00000
      6      -0.8336      1.00000
      7       0.7291      1.00000
      8       1.4505      1.00000
      9       3.2942      0.82877
     10       3.4574      0.19523
     11       5.7251     -0.00000
     12       6.0498     -0.00000
     13       8.2943     -0.00000
     14       8.8205     -0.00000
     15      10.4141      0.00000
     16      10.5663      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2436      1.00000
      2      -7.4491      1.00000
      3      -6.0111      1.00000
      4      -4.1350      1.00000
      5      -1.8168      1.00000
      6       0.9667      1.00000
      7       3.8975     -0.00078
      8       6.0976     -0.00000
      9       6.5973     -0.00000
     10       7.2891     -0.00000
     11       7.3466     -0.00000
     12       7.4953     -0.00000
     13       7.5581     -0.00000
     14       8.4341     -0.00000
     15       8.8081     -0.00000
     16      10.0397      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2436      1.00000
      2      -7.4491      1.00000
      3      -6.0111      1.00000
      4      -4.1350      1.00000
      5      -1.8168      1.00000
      6       0.9667      1.00000
      7       3.8975     -0.00078
      8       6.0976     -0.00000
      9       6.5974     -0.00000
     10       7.2891     -0.00000
     11       7.3466     -0.00000
     12       7.4953     -0.00000
     13       7.5581     -0.00000
     14       8.4341     -0.00000
     15       8.8081     -0.00000
     16      10.0353      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2436      1.00000
      2      -7.4491      1.00000
      3      -6.0111      1.00000
      4      -4.1350      1.00000
      5      -1.8168      1.00000
      6       0.9667      1.00000
      7       3.8975     -0.00078
      8       6.0976     -0.00000
      9       6.5974     -0.00000
     10       7.2891     -0.00000
     11       7.3466     -0.00000
     12       7.4953     -0.00000
     13       7.5581     -0.00000
     14       8.4341     -0.00000
     15       8.8081     -0.00000
     16      10.0493      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8870      1.00000
      2      -4.0869      1.00000
      3      -2.6622      1.00000
      4      -0.8094      1.00000
      5       0.1104      1.00000
      6       0.7458      1.00000
      7       1.6789      1.00000
      8       2.6088      1.00000
      9       4.1477     -0.00000
     10       4.3614     -0.00000
     11       5.0306     -0.00000
     12       5.7610     -0.00000
     13       6.5959     -0.00000
     14       7.3734     -0.00000
     15       7.4715     -0.00000
     16       8.8654      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8870      1.00000
      2      -4.0869      1.00000
      3      -2.6622      1.00000
      4      -0.8094      1.00000
      5       0.1104      1.00000
      6       0.7458      1.00000
      7       1.6790      1.00000
      8       2.6088      1.00000
      9       4.1477     -0.00000
     10       4.3614     -0.00000
     11       5.0306     -0.00000
     12       5.7610     -0.00000
     13       6.5959     -0.00000
     14       7.3734     -0.00000
     15       7.4715     -0.00000
     16       8.8485      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8870      1.00000
      2      -4.0869      1.00000
      3      -2.6622      1.00000
      4      -0.8094      1.00000
      5       0.1104      1.00000
      6       0.7458      1.00000
      7       1.6789      1.00000
      8       2.6088      1.00000
      9       4.1477     -0.00000
     10       4.3614     -0.00000
     11       5.0306     -0.00000
     12       5.7610     -0.00000
     13       6.5959     -0.00000
     14       7.3734     -0.00000
     15       7.4715     -0.00000
     16       8.8610      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8870      1.00000
      2      -4.0869      1.00000
      3      -2.6622      1.00000
      4      -0.8094      1.00000
      5       0.1104      1.00000
      6       0.7458      1.00000
      7       1.6789      1.00000
      8       2.6088      1.00000
      9       4.1477     -0.00000
     10       4.3614     -0.00000
     11       5.0306     -0.00000
     12       5.7610     -0.00000
     13       6.5959     -0.00000
     14       7.3734     -0.00000
     15       7.4715     -0.00000
     16       8.9008      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8870      1.00000
      2      -4.0869      1.00000
      3      -2.6622      1.00000
      4      -0.8094      1.00000
      5       0.1104      1.00000
      6       0.7458      1.00000
      7       1.6789      1.00000
      8       2.6088      1.00000
      9       4.1477     -0.00000
     10       4.3614     -0.00000
     11       5.0306     -0.00000
     12       5.7610     -0.00000
     13       6.5959     -0.00000
     14       7.3734     -0.00000
     15       7.4715     -0.00000
     16       8.8532      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8870      1.00000
      2      -4.0869      1.00000
      3      -2.6622      1.00000
      4      -0.8094      1.00000
      5       0.1104      1.00000
      6       0.7458      1.00000
      7       1.6790      1.00000
      8       2.6088      1.00000
      9       4.1477     -0.00000
     10       4.3614     -0.00000
     11       5.0306     -0.00000
     12       5.7610     -0.00000
     13       6.5959     -0.00000
     14       7.3734     -0.00000
     15       7.4715     -0.00000
     16       8.8815      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6913      1.00000
      2      -0.6725      1.00000
      3      -0.6549      1.00000
      4       0.0569      1.00000
      5       0.0795      1.00000
      6       0.0965      1.00000
      7       1.1607      1.00000
      8       1.1645      1.00000
      9       1.8282      1.00000
     10       2.7530      1.00004
     11       4.1644     -0.00000
     12       4.1764     -0.00000
     13       5.9101     -0.00000
     14       5.9430     -0.00000
     15       5.9483     -0.00000
     16       8.0650     -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  -0.003  -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  23.487  -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
117.603 -62.803   0.000  -0.160   0.000  -0.000  -0.011  -0.000
-62.803  33.539  -0.000   0.076  -0.000   0.000   0.007   0.000
  0.000  -0.000   2.090   0.000   0.000  -0.324  -0.000  -0.000
 -0.160   0.076   0.000   1.660  -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
 -0.011   0.007  -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  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     32.7824: real time     33.0343
    FORNL :  cpu time      0.3814: real time      0.3869
    FORCOR:  cpu time      1.9625: real time      1.9738
    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
 -----------------------------------------------------------------------------------------------
   0.504E-04 -.180E-04 0.179E+03   0.437E-13 0.279E-13 -.178E+03   -.540E-04 0.207E-04 -.113E+01
   0.654E-05 0.383E-05 0.873E+02   -.877E-14 -.676E-16 -.881E+02   0.584E-06 -.325E-05 0.958E+00
   -.630E-05 0.575E-05 -.710E+00   -.121E-12 -.690E-13 0.651E+00   -.268E-05 -.643E-06 0.379E-01
   0.138E-04 -.126E-04 -.881E+02   0.119E-12 0.685E-13 0.890E+02   -.119E-05 0.163E-04 -.835E+00
   0.127E-03 -.379E-04 -.178E+03   -.429E-13 -.242E-13 0.177E+03   -.135E-03 0.515E-04 0.969E+00
 -----------------------------------------------------------------------------------------------
   0.202E-03 -.626E-04 -.160E-01   -.971E-14 0.313E-14 -.284E-13   -.192E-03 0.845E-04 -.305E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000004     -0.000003     -0.104347
      0.00000      0.00000      2.33311         0.000007     -0.000004      0.101788
      1.42873      0.82488      4.71041        -0.000011     -0.000000     -0.018028
      2.85746      1.64976      7.09453         0.000013     -0.000001      0.031327
      0.00000      0.00000      9.46983        -0.000005      0.000008     -0.010740
 -----------------------------------------------------------------------------------
    total drift:                                0.000004      0.000025     -0.019177


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.15188489 eV

  energy  without entropy=      -14.14934273  energy(sigma->0) =      -14.15103750
 
 d Force = 0.1377516E-02[ 0.803E-04, 0.267E-02]  d Energy = 0.1632741E-02-0.255E-03
 d Force = 0.1196306E+02[ 0.119E+02, 0.120E+02]  d Ewald  = 0.1196307E+02-0.105E-04


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


    POTLOK:  cpu time      1.9736: real time      1.9852


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.686E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  14.6648
 eigenvalue spectrum of G is 14.6648


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


    WAVPRE:  cpu time      0.0060: real time      0.2140
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0227: real time      0.0228
    POTLOK:  cpu time      1.9713: real time      1.9834
    EDDIAG:  cpu time     40.0749: real time     40.4216
    CHARGE:  cpu time      0.1163: real time      0.1175
 writing wavefunctions
     LOOP+:  cpu time    802.7071: real time    809.9879


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


    POTLOK:  cpu time      0.7238: real time      0.7299
    SETDIJ:  cpu time      1.2442: real time      1.2495
    TRIAL :  cpu time     40.6097: real time     40.9619
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1158: real time      0.1170
    --------------------------------------------
      LOOP:  cpu time     42.6978: real time     43.0633

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9068699E-02  (-0.5356017E-02)
 number of electron      15.0000000 magnetization      -0.0000361
 augmentation part       -0.0038723 magnetization       0.0000035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       377.78104353
  -Hartree energ DENC   =      -675.10012973
  -exchange      EXHF   =        33.22277675
  -V(xc)+E(xc)   XCENC  =       -83.59193856
  PAW double counting   =    103731.08542149  -103630.13306422
  entropy T*S    EENTRO =        -0.00376337
  eigenvalues    EBANDS =       -35.98476106
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14280638 eV

  energy without entropy =      -14.13904301  energy(sigma->0) =      -14.14155192
  exchange ACFDT corr.  =        -0.00463425  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7295
    SETDIJ:  cpu time      1.2448: real time      1.2504
    TRIAL :  cpu time     40.7088: real time     41.0594
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1161: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time     42.7956: real time     43.1591

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3243286E-02  (-0.3534337E-02)
 number of electron      15.0000000 magnetization      -0.0000382
 augmentation part       -0.0038353 magnetization       0.0000031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       377.78104353
  -Hartree energ DENC   =      -676.10754437
  -exchange      EXHF   =        33.22781563
  -V(xc)+E(xc)   XCENC  =       -83.59004106
  PAW double counting   =    103751.56811107  -103650.61587655
  entropy T*S    EENTRO =        -0.00393947
  eigenvalues    EBANDS =       -34.98717880
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14604967 eV

  energy without entropy =      -14.14211020  energy(sigma->0) =      -14.14473651
  exchange ACFDT corr.  =        -0.00479910  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7238: real time      0.7299
    SETDIJ:  cpu time      1.2445: real time      1.2500
    TRIAL :  cpu time     40.2607: real time     40.6128
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1153: real time      0.1166
    --------------------------------------------
      LOOP:  cpu time     42.3461: real time     42.7110

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2498084E-02  (-0.1743821E-02)
 number of electron      15.0000000 magnetization      -0.0000392
 augmentation part       -0.0037925 magnetization       0.0000023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       377.78104353
  -Hartree energ DENC   =      -676.67897090
  -exchange      EXHF   =        33.23189040
  -V(xc)+E(xc)   XCENC  =       -83.58849636
  PAW double counting   =    103780.72679139  -103679.77455174
  entropy T*S    EENTRO =        -0.00398355
  eigenvalues    EBANDS =       -34.42369885
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14854775 eV

  energy without entropy =      -14.14456420  energy(sigma->0) =      -14.14721990
  exchange ACFDT corr.  =        -0.00493044  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7301
    SETDIJ:  cpu time      1.2438: real time      1.2492
    TRIAL :  cpu time     40.2710: real time     40.6172
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1161: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time     42.3565: real time     42.7157

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1279654E-02  (-0.1132347E-02)
 number of electron      15.0000000 magnetization      -0.0000388
 augmentation part       -0.0037527 magnetization       0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       377.78104353
  -Hartree energ DENC   =      -676.55069062
  -exchange      EXHF   =        33.23326570
  -V(xc)+E(xc)   XCENC  =       -83.58798782
  PAW double counting   =    103814.38358710  -103713.43127650
  entropy T*S    EENTRO =        -0.00396525
  eigenvalues    EBANDS =       -34.55516951
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14982741 eV

  energy without entropy =      -14.14586216  energy(sigma->0) =      -14.14850566
  exchange ACFDT corr.  =        -0.00496510  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7299
    SETDIJ:  cpu time      1.2431: real time      1.2485
    TRIAL :  cpu time     40.4191: real time     40.7727
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1161: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time     42.5039: real time     42.8703

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7094234E-03  (-0.5367085E-03)
 number of electron      15.0000000 magnetization      -0.0000378
 augmentation part       -0.0037180 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       377.78104353
  -Hartree energ DENC   =      -676.28706529
  -exchange      EXHF   =        33.23321435
  -V(xc)+E(xc)   XCENC  =       -83.58802315
  PAW double counting   =    103849.83209386  -103748.87965448
  entropy T*S    EENTRO =        -0.00395197
  eigenvalues    EBANDS =       -34.81956466
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15053683 eV

  energy without entropy =      -14.14658486  energy(sigma->0) =      -14.14921951
  exchange ACFDT corr.  =        -0.00495282  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7297
    SETDIJ:  cpu time      1.2435: real time      1.2490
    TRIAL :  cpu time     40.4890: real time     40.8375
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1163: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time     42.5743: real time     42.9355

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4292580E-03  (-0.3486950E-03)
 number of electron      15.0000000 magnetization      -0.0000364
 augmentation part       -0.0036883 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       377.78104353
  -Hartree energ DENC   =      -676.26320527
  -exchange      EXHF   =        33.23293541
  -V(xc)+E(xc)   XCENC  =       -83.58812275
  PAW double counting   =    103885.56305939  -103784.61051626
  entropy T*S    EENTRO =        -0.00394930
  eigenvalues    EBANDS =       -34.84359243
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15096609 eV

  energy without entropy =      -14.14701679  energy(sigma->0) =      -14.14964965
  exchange ACFDT corr.  =        -0.00494338  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7241: real time      0.7303
    SETDIJ:  cpu time      1.2449: real time      1.2504
    TRIAL :  cpu time     40.8694: real time     41.2266
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1167: real time      0.1179
    --------------------------------------------
      LOOP:  cpu time     42.9568: real time     43.3269

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2445136E-03  (-0.2038630E-03)
 number of electron      15.0000000 magnetization      -0.0000350
 augmentation part       -0.0036638 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       377.78104353
  -Hartree energ DENC   =      -676.36666830
  -exchange      EXHF   =        33.23264736
  -V(xc)+E(xc)   XCENC  =       -83.58821217
  PAW double counting   =    103920.53786615  -103819.58531072
  entropy T*S    EENTRO =        -0.00394183
  eigenvalues    EBANDS =       -34.74001140
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15121060 eV

  energy without entropy =      -14.14726877  energy(sigma->0) =      -14.14989666
  exchange ACFDT corr.  =        -0.00494142  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7241: real time      0.7301
    SETDIJ:  cpu time      1.2431: real time      1.2485
    TRIAL :  cpu time     40.5060: real time     40.8543
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1163: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time     42.5913: real time     42.9524

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1457065E-03  (-0.1107749E-03)
 number of electron      15.0000000 magnetization      -0.0000339
 augmentation part       -0.0036441 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       377.78104353
  -Hartree energ DENC   =      -676.38743148
  -exchange      EXHF   =        33.23225845
  -V(xc)+E(xc)   XCENC  =       -83.58835094
  PAW double counting   =    103952.98858710  -103852.03605431
  entropy T*S    EENTRO =        -0.00393214
  eigenvalues    EBANDS =       -34.71885107
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15135631 eV

  energy without entropy =      -14.14742417  energy(sigma->0) =      -14.15004559
  exchange ACFDT corr.  =        -0.00493612  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7235: real time      0.7296
    SETDIJ:  cpu time      1.2435: real time      1.2489
    TRIAL :  cpu time     40.5772: real time     40.9273
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1163: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time     42.6621: real time     43.0250

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9108486E-04  (-0.7330737E-04)
 number of electron      15.0000000 magnetization      -0.0000332
 augmentation part       -0.0036270 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       377.78104353
  -Hartree energ DENC   =      -676.31714575
  -exchange      EXHF   =        33.23188456
  -V(xc)+E(xc)   XCENC  =       -83.58849966
  PAW double counting   =    103981.69748663  -103880.74489050
  entropy T*S    EENTRO =        -0.00393138
  eigenvalues    EBANDS =       -34.78877832
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15144739 eV

  energy without entropy =      -14.14751601  energy(sigma->0) =      -14.15013693
  exchange ACFDT corr.  =        -0.00492962  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7245: real time      0.7307
    SETDIJ:  cpu time      1.2435: real time      1.2490
    TRIAL :  cpu time     40.1048: real time     40.4576
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1156: real time      0.1169
    --------------------------------------------
      LOOP:  cpu time     42.1901: real time     42.5559

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5451347E-04  (-0.4362830E-04)
 number of electron      15.0000000 magnetization      -0.0000327
 augmentation part       -0.0036117 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       377.78104353
  -Hartree energ DENC   =      -676.26578746
  -exchange      EXHF   =        33.23174485
  -V(xc)+E(xc)   XCENC  =       -83.58856491
  PAW double counting   =    104009.64312151  -103908.69059652
  entropy T*S    EENTRO =        -0.00394071
  eigenvalues    EBANDS =       -34.83991577
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15150191 eV

  energy without entropy =      -14.14756119  energy(sigma->0) =      -14.15018834
  exchange ACFDT corr.  =        -0.00492983  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7237: real time      0.7298
    SETDIJ:  cpu time      1.2435: real time      1.2489
    TRIAL :  cpu time     40.7396: real time     41.0905
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1169: real time      0.1181
    --------------------------------------------
      LOOP:  cpu time     42.8261: real time     43.1897

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3522472E-04  (-0.2401958E-04)
 number of electron      15.0000000 magnetization      -0.0000321
 augmentation part       -0.0035977 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       377.78104353
  -Hartree energ DENC   =      -676.28108088
  -exchange      EXHF   =        33.23186055
  -V(xc)+E(xc)   XCENC  =       -83.58852911
  PAW double counting   =    104037.17652758  -103936.22402726
  entropy T*S    EENTRO =        -0.00395145
  eigenvalues    EBANDS =       -34.82477508
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15153713 eV

  energy without entropy =      -14.14758568  energy(sigma->0) =      -14.15021998
  exchange ACFDT corr.  =        -0.00493736  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7238: real time      0.7297
    SETDIJ:  cpu time      1.2440: real time      1.2494
    TRIAL :  cpu time     40.8650: real time     41.2166
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1164: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time     42.9508: real time     43.3151

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1914914E-04  (-0.1378721E-04)
 number of electron      15.0000000 magnetization      -0.0000315
 augmentation part       -0.0035853 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       377.78104353
  -Hartree energ DENC   =      -676.32095608
  -exchange      EXHF   =        33.23204067
  -V(xc)+E(xc)   XCENC  =       -83.58846226
  PAW double counting   =    104063.45491430  -103962.50242593
  entropy T*S    EENTRO =        -0.00395608
  eigenvalues    EBANDS =       -34.78514330
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15155628 eV

  energy without entropy =      -14.14760020  energy(sigma->0) =      -14.15023759
  exchange ACFDT corr.  =        -0.00494582  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  13)  ---------------------------------------


    POTLOK:  cpu time      0.7232: real time      0.7293
    SETDIJ:  cpu time      1.2439: real time      1.2493
    TRIAL :  cpu time     40.4469: real time     40.7968
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1159: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time     42.5316: real time     42.8943

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1052661E-04  (-0.7538241E-05)
 number of electron      15.0000000 magnetization      -0.0000307
 augmentation part       -0.0035748 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       377.78104353
  -Hartree energ DENC   =      -676.33629931
  -exchange      EXHF   =        33.23211989
  -V(xc)+E(xc)   XCENC  =       -83.58843060
  PAW double counting   =    104087.26861467  -103986.31617471
  entropy T*S    EENTRO =        -0.00395480
  eigenvalues    EBANDS =       -34.76986843
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15156681 eV

  energy without entropy =      -14.14761201  energy(sigma->0) =      -14.15024854
  exchange ACFDT corr.  =        -0.00494970  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  14)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7301
    SETDIJ:  cpu time      1.2449: real time      1.2504
    TRIAL :  cpu time     40.4101: real time     40.7655
    CORREC:  cpu time      0.0012: real time      0.0013
    EDDIAG:  cpu time     40.0194: real time     40.3644
    CHARGE:  cpu time      0.1161: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time     82.5163: real time     83.2297

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6166403E-05  (-0.4233473E-05)
 number of electron      15.0000000 magnetization      -0.0000299
 augmentation part       -0.0035662 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       377.78104353
  -Hartree energ DENC   =      -676.32483636
  -exchange      EXHF   =        33.23203567
  -V(xc)+E(xc)   XCENC  =       -83.58843905
  PAW double counting   =    104107.68178417  -104006.72934371
  entropy T*S    EENTRO =        -0.00395225
  eigenvalues    EBANDS =       -34.78130272
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15157297 eV

  energy without entropy =      -14.14762073  energy(sigma->0) =      -14.15025556
  exchange ACFDT corr.  =        -0.00494914  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9577


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7679       2 -69.8596       3 -69.5925       4 -69.8688       5 -69.7801
 
 
 
 E-fermi :   3.3818     XC(G=0):  -5.1288     alpha+bet : -8.9779

 Fermi energy:         3.3818381069

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7725      1.00000
      2      -9.9797      1.00000
      3      -8.5424      1.00000
      4      -6.6894      1.00000
      5      -4.3771      1.00000
      6      -1.5506      1.00000
      7       1.5254      1.00000
      8       4.5907     -0.00000
      9       5.3684     -0.00000
     10       7.9039     -0.00000
     11       7.9533     -0.00000
     12      11.8814      0.00000
     13      12.1527      0.00000
     14      16.1708      0.00000
     15      16.1920      0.00000
     16      16.2045      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9383      1.00000
      2      -9.1433      1.00000
      3      -7.7038      1.00000
      4      -5.8394      1.00000
      5      -3.5149      1.00000
      6      -0.7038      1.00000
      7       2.3744      1.00000
      8       5.3098     -0.00000
      9       6.0624     -0.00000
     10       8.4738     -0.00000
     11       8.6005     -0.00000
     12       9.7964      0.00000
     13      10.2899      0.00000
     14      11.4339      0.00000
     15      12.4868      0.00000
     16      12.7765      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9383      1.00000
      2      -9.1433      1.00000
      3      -7.7038      1.00000
      4      -5.8394      1.00000
      5      -3.5149      1.00000
      6      -0.7038      1.00000
      7       2.3744      1.00000
      8       5.3098     -0.00000
      9       6.0624     -0.00000
     10       8.4738     -0.00000
     11       8.6005     -0.00000
     12       9.7964      0.00000
     13      10.2899      0.00000
     14      11.4339      0.00000
     15      12.4922      0.00000
     16      12.7857      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9383      1.00000
      2      -9.1433      1.00000
      3      -7.7038      1.00000
      4      -5.8394      1.00000
      5      -3.5149      1.00000
      6      -0.7038      1.00000
      7       2.3744      1.00000
      8       5.3098     -0.00000
      9       6.0624     -0.00000
     10       8.4738     -0.00000
     11       8.6005     -0.00000
     12       9.7964      0.00000
     13      10.2899      0.00000
     14      11.4339      0.00000
     15      12.4874      0.00000
     16      12.7837      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4320      1.00000
      2      -6.6286      1.00000
      3      -5.1855      1.00000
      4      -3.2940      1.00000
      5      -0.9805      1.00000
      6       1.6466      1.00000
      7       2.6221      1.00000
      8       3.5418      0.01084
      9       4.8207     -0.00000
     10       5.0744     -0.00000
     11       6.5999     -0.00000
     12       7.6216     -0.00000
     13       8.1702     -0.00000
     14       8.6626     -0.00000
     15      10.5028      0.00000
     16      10.7995      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4320      1.00000
      2      -6.6286      1.00000
      3      -5.1855      1.00000
      4      -3.2940      1.00000
      5      -0.9805      1.00000
      6       1.6466      1.00000
      7       2.6221      1.00000
      8       3.5418      0.01083
      9       4.8207     -0.00000
     10       5.0744     -0.00000
     11       6.5999     -0.00000
     12       7.6216     -0.00000
     13       8.1702     -0.00000
     14       8.6626     -0.00000
     15      10.5024      0.00000
     16      10.7974      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4320      1.00000
      2      -6.6286      1.00000
      3      -5.1855      1.00000
      4      -3.2940      1.00000
      5      -0.9805      1.00000
      6       1.6466      1.00000
      7       2.6221      1.00000
      8       3.5418      0.01083
      9       4.8207     -0.00000
     10       5.0744     -0.00000
     11       6.5999     -0.00000
     12       7.6216     -0.00000
     13       8.1702     -0.00000
     14       8.6626     -0.00000
     15      10.5037      0.00000
     16      10.8028      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2480      1.00000
      2      -3.2355      1.00000
      3      -2.4464      1.00000
      4      -2.4104      1.00000
      5      -1.2416      1.00000
      6      -0.8472      1.00000
      7       0.7245      1.00000
      8       1.4482      1.00000
      9       3.3053      0.80094
     10       3.4670      0.17852
     11       5.7237     -0.00000
     12       6.0498     -0.00000
     13       8.3086     -0.00000
     14       8.8296     -0.00000
     15      10.3908      0.00000
     16      10.5677      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2480      1.00000
      2      -3.2355      1.00000
      3      -2.4464      1.00000
      4      -2.4104      1.00000
      5      -1.2416      1.00000
      6      -0.8472      1.00000
      7       0.7245      1.00000
      8       1.4482      1.00000
      9       3.3053      0.80092
     10       3.4670      0.17850
     11       5.7237     -0.00000
     12       6.0498     -0.00000
     13       8.3086     -0.00000
     14       8.8296     -0.00000
     15      10.3926      0.00000
     16      10.5685      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2480      1.00000
      2      -3.2355      1.00000
      3      -2.4464      1.00000
      4      -2.4104      1.00000
      5      -1.2416      1.00000
      6      -0.8472      1.00000
      7       0.7245      1.00000
      8       1.4482      1.00000
      9       3.3053      0.80099
     10       3.4670      0.17846
     11       5.7237     -0.00000
     12       6.0498     -0.00000
     13       8.3086     -0.00000
     14       8.8296     -0.00000
     15      10.3907      0.00000
     16      10.5672      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2678      1.00000
      2      -7.4684      1.00000
      3      -6.0257      1.00000
      4      -4.1392      1.00000
      5      -1.8079      1.00000
      6       0.9645      1.00000
      7       3.9070     -0.00066
      8       6.0884     -0.00000
      9       6.5794     -0.00000
     10       7.2711     -0.00000
     11       7.3443     -0.00000
     12       7.4784     -0.00000
     13       7.5664     -0.00000
     14       8.4195     -0.00000
     15       8.7958     -0.00000
     16      10.0573      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2678      1.00000
      2      -7.4684      1.00000
      3      -6.0257      1.00000
      4      -4.1392      1.00000
      5      -1.8079      1.00000
      6       0.9645      1.00000
      7       3.9070     -0.00066
      8       6.0884     -0.00000
      9       6.5794     -0.00000
     10       7.2711     -0.00000
     11       7.3443     -0.00000
     12       7.4784     -0.00000
     13       7.5664     -0.00000
     14       8.4195     -0.00000
     15       8.7958     -0.00000
     16      10.0534      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2678      1.00000
      2      -7.4684      1.00000
      3      -6.0257      1.00000
      4      -4.1392      1.00000
      5      -1.8079      1.00000
      6       0.9645      1.00000
      7       3.9070     -0.00066
      8       6.0884     -0.00000
      9       6.5794     -0.00000
     10       7.2711     -0.00000
     11       7.3443     -0.00000
     12       7.4784     -0.00000
     13       7.5664     -0.00000
     14       8.4195     -0.00000
     15       8.7958     -0.00000
     16      10.0497      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9115      1.00000
      2      -4.1068      1.00000
      3      -2.6773      1.00000
      4      -0.8149      1.00000
      5       0.0862      1.00000
      6       0.7308      1.00000
      7       1.6781      1.00000
      8       2.5987      1.00000
      9       4.1420     -0.00000
     10       4.3569     -0.00000
     11       5.0112     -0.00000
     12       5.7488     -0.00000
     13       6.5968     -0.00000
     14       7.3788     -0.00000
     15       7.4711     -0.00000
     16       8.8807      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9115      1.00000
      2      -4.1068      1.00000
      3      -2.6773      1.00000
      4      -0.8149      1.00000
      5       0.0862      1.00000
      6       0.7308      1.00000
      7       1.6781      1.00000
      8       2.5987      1.00000
      9       4.1420     -0.00000
     10       4.3569     -0.00000
     11       5.0112     -0.00000
     12       5.7488     -0.00000
     13       6.5968     -0.00000
     14       7.3788     -0.00000
     15       7.4711     -0.00000
     16       8.8783      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9115      1.00000
      2      -4.1068      1.00000
      3      -2.6773      1.00000
      4      -0.8149      1.00000
      5       0.0862      1.00000
      6       0.7308      1.00000
      7       1.6781      1.00000
      8       2.5987      1.00000
      9       4.1420     -0.00000
     10       4.3569     -0.00000
     11       5.0112     -0.00000
     12       5.7488     -0.00000
     13       6.5968     -0.00000
     14       7.3788     -0.00000
     15       7.4711     -0.00000
     16       8.9343      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9115      1.00000
      2      -4.1068      1.00000
      3      -2.6773      1.00000
      4      -0.8149      1.00000
      5       0.0862      1.00000
      6       0.7308      1.00000
      7       1.6781      1.00000
      8       2.5987      1.00000
      9       4.1420     -0.00000
     10       4.3569     -0.00000
     11       5.0112     -0.00000
     12       5.7488     -0.00000
     13       6.5968     -0.00000
     14       7.3788     -0.00000
     15       7.4711     -0.00000
     16       8.8494      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9115      1.00000
      2      -4.1068      1.00000
      3      -2.6773      1.00000
      4      -0.8149      1.00000
      5       0.0862      1.00000
      6       0.7308      1.00000
      7       1.6781      1.00000
      8       2.5987      1.00000
      9       4.1420     -0.00000
     10       4.3569     -0.00000
     11       5.0112     -0.00000
     12       5.7488     -0.00000
     13       6.5968     -0.00000
     14       7.3788     -0.00000
     15       7.4711     -0.00000
     16       8.9337      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9115      1.00000
      2      -4.1068      1.00000
      3      -2.6773      1.00000
      4      -0.8149      1.00000
      5       0.0862      1.00000
      6       0.7308      1.00000
      7       1.6781      1.00000
      8       2.5987      1.00000
      9       4.1420     -0.00000
     10       4.3569     -0.00000
     11       5.0112     -0.00000
     12       5.7488     -0.00000
     13       6.5968     -0.00000
     14       7.3788     -0.00000
     15       7.4711     -0.00000
     16       8.9400      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.7140      1.00000
      2      -0.6990      1.00000
      3      -0.6790      1.00000
      4       0.0367      1.00000
      5       0.0615      1.00000
      6       0.0749      1.00000
      7       1.1424      1.00000
      8       1.1478      1.00000
      9       1.8176      1.00000
     10       2.7479      1.00003
     11       4.1654     -0.00000
     12       4.1706     -0.00000
     13       5.9221     -0.00000
     14       5.9493     -0.00000
     15       5.9570     -0.00000
     16       8.0698     -0.00000
 Fermi energy:         3.3818381069

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7725      1.00000
      2      -9.9797      1.00000
      3      -8.5424      1.00000
      4      -6.6894      1.00000
      5      -4.3771      1.00000
      6      -1.5506      1.00000
      7       1.5254      1.00000
      8       4.5907     -0.00000
      9       5.3683     -0.00000
     10       7.9039     -0.00000
     11       7.9533     -0.00000
     12      11.8814      0.00000
     13      12.1527      0.00000
     14      16.1680      0.00000
     15      16.1800      0.00000
     16      16.2500      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9383      1.00000
      2      -9.1434      1.00000
      3      -7.7038      1.00000
      4      -5.8394      1.00000
      5      -3.5149      1.00000
      6      -0.7038      1.00000
      7       2.3744      1.00000
      8       5.3098     -0.00000
      9       6.0624     -0.00000
     10       8.4738     -0.00000
     11       8.6005     -0.00000
     12       9.7964      0.00000
     13      10.2898      0.00000
     14      11.4339      0.00000
     15      12.4881      0.00000
     16      12.7888      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9383      1.00000
      2      -9.1434      1.00000
      3      -7.7038      1.00000
      4      -5.8394      1.00000
      5      -3.5149      1.00000
      6      -0.7038      1.00000
      7       2.3744      1.00000
      8       5.3098     -0.00000
      9       6.0624     -0.00000
     10       8.4738     -0.00000
     11       8.6005     -0.00000
     12       9.7964      0.00000
     13      10.2898      0.00000
     14      11.4339      0.00000
     15      12.4871      0.00000
     16      12.7869      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9383      1.00000
      2      -9.1434      1.00000
      3      -7.7038      1.00000
      4      -5.8394      1.00000
      5      -3.5149      1.00000
      6      -0.7038      1.00000
      7       2.3744      1.00000
      8       5.3098     -0.00000
      9       6.0624     -0.00000
     10       8.4738     -0.00000
     11       8.6005     -0.00000
     12       9.7964      0.00000
     13      10.2898      0.00000
     14      11.4339      0.00000
     15      12.4881      0.00000
     16      12.7865      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4320      1.00000
      2      -6.6286      1.00000
      3      -5.1855      1.00000
      4      -3.2941      1.00000
      5      -0.9806      1.00000
      6       1.6466      1.00000
      7       2.6221      1.00000
      8       3.5418      0.01088
      9       4.8207     -0.00000
     10       5.0744     -0.00000
     11       6.5999     -0.00000
     12       7.6216     -0.00000
     13       8.1702     -0.00000
     14       8.6626     -0.00000
     15      10.5032      0.00000
     16      10.8012      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4320      1.00000
      2      -6.6286      1.00000
      3      -5.1855      1.00000
      4      -3.2941      1.00000
      5      -0.9806      1.00000
      6       1.6466      1.00000
      7       2.6221      1.00000
      8       3.5418      0.01088
      9       4.8207     -0.00000
     10       5.0744     -0.00000
     11       6.5999     -0.00000
     12       7.6216     -0.00000
     13       8.1702     -0.00000
     14       8.6626     -0.00000
     15      10.5028      0.00000
     16      10.7975      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4320      1.00000
      2      -6.6286      1.00000
      3      -5.1855      1.00000
      4      -3.2941      1.00000
      5      -0.9806      1.00000
      6       1.6466      1.00000
      7       2.6221      1.00000
      8       3.5418      0.01088
      9       4.8207     -0.00000
     10       5.0744     -0.00000
     11       6.5999     -0.00000
     12       7.6216     -0.00000
     13       8.1702     -0.00000
     14       8.6626     -0.00000
     15      10.5036      0.00000
     16      10.8002      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2480      1.00000
      2      -3.2356      1.00000
      3      -2.4465      1.00000
      4      -2.4104      1.00000
      5      -1.2417      1.00000
      6      -0.8472      1.00000
      7       0.7245      1.00000
      8       1.4482      1.00000
      9       3.3053      0.80117
     10       3.4669      0.17858
     11       5.7236     -0.00000
     12       6.0498     -0.00000
     13       8.3086     -0.00000
     14       8.8296     -0.00000
     15      10.3908      0.00000
     16      10.5675      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2480      1.00000
      2      -3.2356      1.00000
      3      -2.4465      1.00000
      4      -2.4104      1.00000
      5      -1.2417      1.00000
      6      -0.8472      1.00000
      7       0.7245      1.00000
      8       1.4482      1.00000
      9       3.3053      0.80115
     10       3.4669      0.17857
     11       5.7236     -0.00000
     12       6.0498     -0.00000
     13       8.3086     -0.00000
     14       8.8296     -0.00000
     15      10.3907      0.00000
     16      10.5673      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2480      1.00000
      2      -3.2356      1.00000
      3      -2.4465      1.00000
      4      -2.4104      1.00000
      5      -1.2417      1.00000
      6      -0.8472      1.00000
      7       0.7245      1.00000
      8       1.4482      1.00000
      9       3.3053      0.80113
     10       3.4669      0.17856
     11       5.7236     -0.00000
     12       6.0498     -0.00000
     13       8.3086     -0.00000
     14       8.8296     -0.00000
     15      10.3907      0.00000
     16      10.5673      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2678      1.00000
      2      -7.4684      1.00000
      3      -6.0257      1.00000
      4      -4.1392      1.00000
      5      -1.8079      1.00000
      6       0.9645      1.00000
      7       3.9070     -0.00066
      8       6.0884     -0.00000
      9       6.5794     -0.00000
     10       7.2711     -0.00000
     11       7.3443     -0.00000
     12       7.4784     -0.00000
     13       7.5664     -0.00000
     14       8.4195     -0.00000
     15       8.7958     -0.00000
     16      10.0478      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2678      1.00000
      2      -7.4684      1.00000
      3      -6.0257      1.00000
      4      -4.1392      1.00000
      5      -1.8079      1.00000
      6       0.9645      1.00000
      7       3.9070     -0.00066
      8       6.0884     -0.00000
      9       6.5794     -0.00000
     10       7.2711     -0.00000
     11       7.3443     -0.00000
     12       7.4784     -0.00000
     13       7.5664     -0.00000
     14       8.4195     -0.00000
     15       8.7958     -0.00000
     16      10.0445      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2678      1.00000
      2      -7.4684      1.00000
      3      -6.0257      1.00000
      4      -4.1392      1.00000
      5      -1.8079      1.00000
      6       0.9645      1.00000
      7       3.9070     -0.00066
      8       6.0884     -0.00000
      9       6.5794     -0.00000
     10       7.2711     -0.00000
     11       7.3443     -0.00000
     12       7.4784     -0.00000
     13       7.5664     -0.00000
     14       8.4195     -0.00000
     15       8.7958     -0.00000
     16      10.0544      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9115      1.00000
      2      -4.1068      1.00000
      3      -2.6773      1.00000
      4      -0.8149      1.00000
      5       0.0862      1.00000
      6       0.7308      1.00000
      7       1.6781      1.00000
      8       2.5987      1.00000
      9       4.1420     -0.00000
     10       4.3569     -0.00000
     11       5.0112     -0.00000
     12       5.7487     -0.00000
     13       6.5968     -0.00000
     14       7.3788     -0.00000
     15       7.4711     -0.00000
     16       8.8626      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9115      1.00000
      2      -4.1068      1.00000
      3      -2.6773      1.00000
      4      -0.8149      1.00000
      5       0.0862      1.00000
      6       0.7308      1.00000
      7       1.6781      1.00000
      8       2.5987      1.00000
      9       4.1420     -0.00000
     10       4.3569     -0.00000
     11       5.0112     -0.00000
     12       5.7487     -0.00000
     13       6.5968     -0.00000
     14       7.3788     -0.00000
     15       7.4711     -0.00000
     16       8.8481      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9115      1.00000
      2      -4.1068      1.00000
      3      -2.6773      1.00000
      4      -0.8149      1.00000
      5       0.0862      1.00000
      6       0.7308      1.00000
      7       1.6781      1.00000
      8       2.5987      1.00000
      9       4.1420     -0.00000
     10       4.3569     -0.00000
     11       5.0112     -0.00000
     12       5.7487     -0.00000
     13       6.5968     -0.00000
     14       7.3788     -0.00000
     15       7.4711     -0.00000
     16       8.8605      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9115      1.00000
      2      -4.1068      1.00000
      3      -2.6773      1.00000
      4      -0.8149      1.00000
      5       0.0862      1.00000
      6       0.7308      1.00000
      7       1.6781      1.00000
      8       2.5987      1.00000
      9       4.1420     -0.00000
     10       4.3569     -0.00000
     11       5.0112     -0.00000
     12       5.7487     -0.00000
     13       6.5968     -0.00000
     14       7.3788     -0.00000
     15       7.4711     -0.00000
     16       8.8973      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9115      1.00000
      2      -4.1068      1.00000
      3      -2.6773      1.00000
      4      -0.8149      1.00000
      5       0.0862      1.00000
      6       0.7308      1.00000
      7       1.6781      1.00000
      8       2.5987      1.00000
      9       4.1420     -0.00000
     10       4.3569     -0.00000
     11       5.0112     -0.00000
     12       5.7487     -0.00000
     13       6.5968     -0.00000
     14       7.3788     -0.00000
     15       7.4711     -0.00000
     16       8.8526      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9115      1.00000
      2      -4.1068      1.00000
      3      -2.6773      1.00000
      4      -0.8149      1.00000
      5       0.0862      1.00000
      6       0.7308      1.00000
      7       1.6781      1.00000
      8       2.5987      1.00000
      9       4.1419     -0.00000
     10       4.3569     -0.00000
     11       5.0112     -0.00000
     12       5.7487     -0.00000
     13       6.5968     -0.00000
     14       7.3788     -0.00000
     15       7.4711     -0.00000
     16       8.8787      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.7140      1.00000
      2      -0.6990      1.00000
      3      -0.6790      1.00000
      4       0.0367      1.00000
      5       0.0615      1.00000
      6       0.0749      1.00000
      7       1.1424      1.00000
      8       1.1477      1.00000
      9       1.8176      1.00000
     10       2.7479      1.00003
     11       4.1654     -0.00000
     12       4.1706     -0.00000
     13       5.9221     -0.00000
     14       5.9492     -0.00000
     15       5.9570     -0.00000
     16       8.0659     -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  -0.003   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  15.760  -0.000   0.000
 -0.006  -0.010   0.000   5.470  -0.000  -0.000  15.768  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.760
 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  -0.003   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  15.760   0.000   0.000
 -0.006  -0.010   0.000   5.470  -0.000   0.000  15.768  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.760
 total augmentation occupancy for first ion, spin component:           1
117.548 -62.774  -0.000  -0.155  -0.000   0.000  -0.011   0.000
-62.774  33.523   0.000   0.074   0.000  -0.000   0.008  -0.000
 -0.000   0.000   2.090  -0.000  -0.000  -0.324   0.000   0.000
 -0.155   0.074  -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
 -0.011   0.008   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
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -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     32.8804: real time     33.1322
    FORNL :  cpu time      0.3818: real time      0.3873
    FORCOR:  cpu time      1.9688: real time      1.9803
    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
 -----------------------------------------------------------------------------------------------
   -.167E-04 0.411E-05 0.180E+03   0.437E-13 0.275E-13 -.179E+03   0.183E-04 -.316E-05 -.114E+01
   -.103E-05 -.987E-05 0.877E+02   -.984E-14 -.464E-14 -.885E+02   -.825E-05 0.117E-04 0.935E+00
   0.435E-05 0.373E-05 -.583E+00   -.121E-12 -.690E-13 0.527E+00   0.531E-06 -.439E-05 0.454E-01
   -.237E-04 0.320E-05 -.883E+02   0.123E-12 0.788E-13 0.891E+02   0.177E-04 -.667E-05 -.849E+00
   -.998E-04 0.276E-04 -.179E+03   -.460E-13 -.296E-13 0.178E+03   0.114E-03 -.325E-04 0.105E+01
 -----------------------------------------------------------------------------------------------
   -.144E-03 0.303E-04 -.336E-01   -.971E-14 0.313E-14 0.284E-13   0.143E-03 -.349E-04 0.377E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000      0.000002     -0.107078
      0.00000      0.00000      2.33311        -0.000010      0.000003      0.074422
      1.42873      0.82488      4.70562         0.000004      0.000000     -0.012297
      2.85746      1.64976      7.08522        -0.000006     -0.000002      0.017394
      0.00000      0.00000      9.44966         0.000012     -0.000003      0.027559
 -----------------------------------------------------------------------------------
    total drift:                                0.000003     -0.000006      0.006196


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.15157297 eV

  energy  without entropy=      -14.14762073  energy(sigma->0) =      -14.15025556
 
 d Force =-0.3238308E-03[-0.659E-03, 0.112E-04]  d Energy =-0.3119190E-03-0.119E-04
 d Force =-0.4408665E+01[-0.442E+01,-0.440E+01]  d Ewald  =-0.4408665E+01 0.631E-06


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


    POTLOK:  cpu time      1.9752: real time      1.9867


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.585E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   8.2007
 eigenvalue spectrum of G is  8.2007


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


    WAVPRE:  cpu time      1.2169: real time      1.2879
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0227: real time      0.0228
    POTLOK:  cpu time      1.9735: real time      1.9856
    EDDIAG:  cpu time     40.0096: real time     40.3536
    CHARGE:  cpu time      0.1157: real time      0.1170
 writing wavefunctions
     LOOP+:  cpu time    717.2950: real time    723.5813


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


    POTLOK:  cpu time      0.7248: real time      0.7309
    SETDIJ:  cpu time      1.2366: real time      1.2420
    TRIAL :  cpu time     40.5766: real time     40.9300
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1164: real time      0.1177
    --------------------------------------------
      LOOP:  cpu time     42.6582: real time     43.0257

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1730738E-02  (-0.1258413E-02)
 number of electron      15.0000000 magnetization      -0.0000228
 augmentation part       -0.0036701 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       375.65326859
  -Hartree energ DENC   =      -674.95512733
  -exchange      EXHF   =        33.22639866
  -V(xc)+E(xc)   XCENC  =       -83.59049696
  PAW double counting   =    104062.40848173  -103961.45553120
  entropy T*S    EENTRO =        -0.00337383
  eigenvalues    EBANDS =       -34.01472010
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14983607 eV

  energy without entropy =      -14.14646224  energy(sigma->0) =      -14.14871146
  exchange ACFDT corr.  =        -0.00460650  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7236: real time      0.7296
    SETDIJ:  cpu time      1.2395: real time      1.2449
    TRIAL :  cpu time     40.6997: real time     41.0485
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1166: real time      0.1179
    --------------------------------------------
      LOOP:  cpu time     42.7811: real time     43.1427

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8659985E-03  (-0.7315071E-03)
 number of electron      15.0000000 magnetization      -0.0000210
 augmentation part       -0.0036614 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       375.65326859
  -Hartree energ DENC   =      -674.31613222
  -exchange      EXHF   =        33.22357260
  -V(xc)+E(xc)   XCENC  =       -83.59156237
  PAW double counting   =    104063.35633879  -103962.40328609
  entropy T*S    EENTRO =        -0.00329140
  eigenvalues    EBANDS =       -34.65091178
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15070207 eV

  energy without entropy =      -14.14741067  energy(sigma->0) =      -14.14960493
  exchange ACFDT corr.  =        -0.00451947  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7238: real time      0.7299
    SETDIJ:  cpu time      1.2365: real time      1.2418
    TRIAL :  cpu time     40.7368: real time     41.0858
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1164: real time      0.1177
    --------------------------------------------
      LOOP:  cpu time     42.8152: real time     43.1770

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5021916E-03  (-0.4605980E-03)
 number of electron      15.0000000 magnetization      -0.0000198
 augmentation part       -0.0036568 magnetization       0.0000021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       375.65326859
  -Hartree energ DENC   =      -673.97479795
  -exchange      EXHF   =        33.22133415
  -V(xc)+E(xc)   XCENC  =       -83.59238702
  PAW double counting   =    104072.20484515  -103971.25178036
  entropy T*S    EENTRO =        -0.00328783
  eigenvalues    EBANDS =       -34.98977966
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15120426 eV

  energy without entropy =      -14.14791643  energy(sigma->0) =      -14.15010831
  exchange ACFDT corr.  =        -0.00445936  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7234: real time      0.7297
    SETDIJ:  cpu time      1.2394: real time      1.2449
    TRIAL :  cpu time     40.7857: real time     41.1419
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1156: real time      0.1169
    --------------------------------------------
      LOOP:  cpu time     42.8659: real time     43.2350

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3263551E-03  (-0.2170076E-03)
 number of electron      15.0000000 magnetization      -0.0000191
 augmentation part       -0.0036573 magnetization       0.0000022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       375.65326859
  -Hartree energ DENC   =      -674.09757177
  -exchange      EXHF   =        33.22079628
  -V(xc)+E(xc)   XCENC  =       -83.59257832
  PAW double counting   =    104086.80961332  -103985.85651596
  entropy T*S    EENTRO =        -0.00331114
  eigenvalues    EBANDS =       -34.86663917
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15153061 eV

  energy without entropy =      -14.14821948  energy(sigma->0) =      -14.15042690
  exchange ACFDT corr.  =        -0.00445615  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7238: real time      0.7300
    SETDIJ:  cpu time      1.2402: real time      1.2456
    TRIAL :  cpu time     40.4112: real time     40.7587
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1164: real time      0.1177
    --------------------------------------------
      LOOP:  cpu time     42.4937: real time     42.8541

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1310802E-03  (-0.9313726E-04)
 number of electron      15.0000000 magnetization      -0.0000187
 augmentation part       -0.0036591 magnetization       0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       375.65326859
  -Hartree energ DENC   =      -674.29267882
  -exchange      EXHF   =        33.22116839
  -V(xc)+E(xc)   XCENC  =       -83.59245381
  PAW double counting   =    104102.64650302  -104001.69355385
  entropy T*S    EENTRO =        -0.00331819
  eigenvalues    EBANDS =       -34.67198833
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15166169 eV

  energy without entropy =      -14.14834351  energy(sigma->0) =      -14.15055563
  exchange ACFDT corr.  =        -0.00447257  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7241: real time      0.7302
    SETDIJ:  cpu time      1.2394: real time      1.2448
    TRIAL :  cpu time     40.7400: real time     41.0906
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1160: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time     42.8213: real time     43.1847

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6696416E-04  (-0.5659013E-04)
 number of electron      15.0000000 magnetization      -0.0000183
 augmentation part       -0.0036585 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       375.65326859
  -Hartree energ DENC   =      -674.31170780
  -exchange      EXHF   =        33.22151700
  -V(xc)+E(xc)   XCENC  =       -83.59235157
  PAW double counting   =    104117.69690341  -104016.74401726
  entropy T*S    EENTRO =        -0.00331209
  eigenvalues    EBANDS =       -34.65340709
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15172866 eV

  energy without entropy =      -14.14841656  energy(sigma->0) =      -14.15062463
  exchange ACFDT corr.  =        -0.00447748  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7243: real time      0.7304
    SETDIJ:  cpu time      1.2384: real time      1.2437
    TRIAL :  cpu time     40.9670: real time     41.3192
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1169: real time      0.1182
    --------------------------------------------
      LOOP:  cpu time     43.0484: real time     43.4133

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3563013E-04  (-0.2271943E-04)
 number of electron      15.0000000 magnetization      -0.0000176
 augmentation part       -0.0036553 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       375.65326859
  -Hartree energ DENC   =      -674.23695217
  -exchange      EXHF   =        33.22166459
  -V(xc)+E(xc)   XCENC  =       -83.59232023
  PAW double counting   =    104132.94427782  -104031.99145352
  entropy T*S    EENTRO =        -0.00330884
  eigenvalues    EBANDS =       -34.72832153
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15176429 eV

  energy without entropy =      -14.14845544  energy(sigma->0) =      -14.15066134
  exchange ACFDT corr.  =        -0.00447298  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7294
    SETDIJ:  cpu time      1.2427: real time      1.2482
    TRIAL :  cpu time     40.9217: real time     41.2754
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1161: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time     43.0056: real time     43.3721

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1583670E-04  (-0.1878766E-04)
 number of electron      15.0000000 magnetization      -0.0000167
 augmentation part       -0.0036502 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       375.65326859
  -Hartree energ DENC   =      -674.21357280
  -exchange      EXHF   =        33.22179332
  -V(xc)+E(xc)   XCENC  =       -83.59228200
  PAW double counting   =    104148.10719987  -104047.15438151
  entropy T*S    EENTRO =        -0.00331011
  eigenvalues    EBANDS =       -34.75188099
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15178013 eV

  energy without entropy =      -14.14847002  energy(sigma->0) =      -14.15067676
  exchange ACFDT corr.  =        -0.00447048  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7298
    SETDIJ:  cpu time      1.2383: real time      1.2437
    TRIAL :  cpu time     40.6501: real time     40.9986
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1160: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time     42.7300: real time     43.0913

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1465251E-04  (-0.1102402E-04)
 number of electron      15.0000000 magnetization      -0.0000157
 augmentation part       -0.0036441 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       375.65326859
  -Hartree energ DENC   =      -674.25152978
  -exchange      EXHF   =        33.22191178
  -V(xc)+E(xc)   XCENC  =       -83.59223767
  PAW double counting   =    104162.80699405  -104061.85414624
  entropy T*S    EENTRO =        -0.00330912
  eigenvalues    EBANDS =       -34.71412965
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15179478 eV

  energy without entropy =      -14.14848566  energy(sigma->0) =      -14.15069174
  exchange ACFDT corr.  =        -0.00447121  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7235: real time      0.7297
    SETDIJ:  cpu time      1.2375: real time      1.2429
    TRIAL :  cpu time     41.0084: real time     41.3656
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.1350: real time     40.4807
    CHARGE:  cpu time      0.1157: real time      0.1169
    --------------------------------------------
      LOOP:  cpu time     83.2220: real time     83.9377

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7650306E-05  (-0.5604061E-05)
 number of electron      15.0000000 magnetization      -0.0000148
 augmentation part       -0.0036382 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       375.65326859
  -Hartree energ DENC   =      -674.28059653
  -exchange      EXHF   =        33.22183546
  -V(xc)+E(xc)   XCENC  =       -83.59223097
  PAW double counting   =    104176.32612524  -104075.37325889
  entropy T*S    EENTRO =        -0.00330391
  eigenvalues    EBANDS =       -34.68510718
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15180243 eV

  energy without entropy =      -14.14849852  energy(sigma->0) =      -14.15070113
  exchange ACFDT corr.  =        -0.00447030  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0708


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7636       2 -69.8523       3 -69.5836       4 -69.8696       5 -69.7826
 
 
 
 E-fermi :   3.3814     XC(G=0):  -5.1302     alpha+bet : -8.9779

 Fermi energy:         3.3814477387

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7590      1.00000
      2      -9.9709      1.00000
      3      -8.5352      1.00000
      4      -6.6861      1.00000
      5      -4.3804      1.00000
      6      -1.5489      1.00000
      7       1.5195      1.00000
      8       4.5834     -0.00000
      9       5.3620     -0.00000
     10       7.9005     -0.00000
     11       7.9477     -0.00000
     12      11.8794      0.00000
     13      12.1479      0.00000
     14      16.1823      0.00000
     15      16.2034      0.00000
     16      16.2121      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9248      1.00000
      2      -9.1346      1.00000
      3      -7.6966      1.00000
      4      -5.8361      1.00000
      5      -3.5183      1.00000
      6      -0.7021      1.00000
      7       2.3685      1.00000
      8       5.3029     -0.00000
      9       6.0562     -0.00000
     10       8.4718     -0.00000
     11       8.5962     -0.00000
     12       9.8068      0.00000
     13      10.2986      0.00000
     14      11.4404      0.00000
     15      12.4841      0.00000
     16      12.7761      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9248      1.00000
      2      -9.1346      1.00000
      3      -7.6966      1.00000
      4      -5.8361      1.00000
      5      -3.5183      1.00000
      6      -0.7021      1.00000
      7       2.3685      1.00000
      8       5.3029     -0.00000
      9       6.0562     -0.00000
     10       8.4718     -0.00000
     11       8.5962     -0.00000
     12       9.8068      0.00000
     13      10.2986      0.00000
     14      11.4404      0.00000
     15      12.4878      0.00000
     16      12.7830      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9248      1.00000
      2      -9.1346      1.00000
      3      -7.6966      1.00000
      4      -5.8361      1.00000
      5      -3.5183      1.00000
      6      -0.7021      1.00000
      7       2.3685      1.00000
      8       5.3029     -0.00000
      9       6.0562     -0.00000
     10       8.4718     -0.00000
     11       8.5962     -0.00000
     12       9.8068      0.00000
     13      10.2986      0.00000
     14      11.4404      0.00000
     15      12.4846      0.00000
     16      12.7822      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4184      1.00000
      2      -6.6196      1.00000
      3      -5.1782      1.00000
      4      -3.2907      1.00000
      5      -0.9841      1.00000
      6       1.6501      1.00000
      7       2.6338      1.00000
      8       3.5507      0.00039
      9       4.8249     -0.00000
     10       5.0721     -0.00000
     11       6.6032     -0.00000
     12       7.6150     -0.00000
     13       8.1641     -0.00000
     14       8.6593     -0.00000
     15      10.4997      0.00000
     16      10.7942      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4184      1.00000
      2      -6.6196      1.00000
      3      -5.1782      1.00000
      4      -3.2907      1.00000
      5      -0.9841      1.00000
      6       1.6501      1.00000
      7       2.6338      1.00000
      8       3.5507      0.00039
      9       4.8249     -0.00000
     10       5.0721     -0.00000
     11       6.6032     -0.00000
     12       7.6150     -0.00000
     13       8.1641     -0.00000
     14       8.6593     -0.00000
     15      10.4994      0.00000
     16      10.7923      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4184      1.00000
      2      -6.6196      1.00000
      3      -5.1782      1.00000
      4      -3.2907      1.00000
      5      -0.9841      1.00000
      6       1.6501      1.00000
      7       2.6338      1.00000
      8       3.5507      0.00039
      9       4.8249     -0.00000
     10       5.0721     -0.00000
     11       6.6032     -0.00000
     12       7.6150     -0.00000
     13       8.1641     -0.00000
     14       8.6593     -0.00000
     15      10.5005      0.00000
     16      10.7968      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2342      1.00000
      2      -3.2215      1.00000
      3      -2.4373      1.00000
      4      -2.4005      1.00000
      5      -1.2333      1.00000
      6      -0.8405      1.00000
      7       0.7279      1.00000
      8       1.4506      1.00000
      9       3.3005      0.81417
     10       3.4632      0.18637
     11       5.7251     -0.00000
     12       6.0504     -0.00000
     13       8.3019     -0.00000
     14       8.8255     -0.00000
     15      10.4038      0.00000
     16      10.5677      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2342      1.00000
      2      -3.2215      1.00000
      3      -2.4373      1.00000
      4      -2.4005      1.00000
      5      -1.2333      1.00000
      6      -0.8405      1.00000
      7       0.7279      1.00000
      8       1.4506      1.00000
      9       3.3005      0.81420
     10       3.4632      0.18635
     11       5.7251     -0.00000
     12       6.0504     -0.00000
     13       8.3019     -0.00000
     14       8.8255     -0.00000
     15      10.4047      0.00000
     16      10.5682      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2342      1.00000
      2      -3.2215      1.00000
      3      -2.4373      1.00000
      4      -2.4005      1.00000
      5      -1.2333      1.00000
      6      -0.8405      1.00000
      7       0.7279      1.00000
      8       1.4506      1.00000
      9       3.3005      0.81421
     10       3.4632      0.18633
     11       5.7251     -0.00000
     12       6.0504     -0.00000
     13       8.3019     -0.00000
     14       8.8255     -0.00000
     15      10.4038      0.00000
     16      10.5673      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2543      1.00000
      2      -7.4596      1.00000
      3      -6.0184      1.00000
      4      -4.1359      1.00000
      5      -1.8115      1.00000
      6       0.9662      1.00000
      7       3.9027     -0.00072
      8       6.0940     -0.00000
      9       6.5892     -0.00000
     10       7.2799     -0.00000
     11       7.3468     -0.00000
     12       7.4859     -0.00000
     13       7.5620     -0.00000
     14       8.4265     -0.00000
     15       8.8023     -0.00000
     16      10.0546      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2543      1.00000
      2      -7.4596      1.00000
      3      -6.0184      1.00000
      4      -4.1359      1.00000
      5      -1.8115      1.00000
      6       0.9662      1.00000
      7       3.9027     -0.00072
      8       6.0940     -0.00000
      9       6.5892     -0.00000
     10       7.2799     -0.00000
     11       7.3468     -0.00000
     12       7.4859     -0.00000
     13       7.5620     -0.00000
     14       8.4265     -0.00000
     15       8.8023     -0.00000
     16      10.0505      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2543      1.00000
      2      -7.4596      1.00000
      3      -6.0184      1.00000
      4      -4.1359      1.00000
      5      -1.8115      1.00000
      6       0.9662      1.00000
      7       3.9027     -0.00072
      8       6.0940     -0.00000
      9       6.5892     -0.00000
     10       7.2799     -0.00000
     11       7.3468     -0.00000
     12       7.4859     -0.00000
     13       7.5620     -0.00000
     14       8.4265     -0.00000
     15       8.8023     -0.00000
     16      10.0466      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8978      1.00000
      2      -4.0977      1.00000
      3      -2.6698      1.00000
      4      -0.8110      1.00000
      5       0.0999      1.00000
      6       0.7379      1.00000
      7       1.6788      1.00000
      8       2.6038      1.00000
      9       4.1454     -0.00000
     10       4.3605     -0.00000
     11       5.0222     -0.00000
     12       5.7546     -0.00000
     13       6.5964     -0.00000
     14       7.3764     -0.00000
     15       7.4717     -0.00000
     16       8.8797      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8978      1.00000
      2      -4.0977      1.00000
      3      -2.6698      1.00000
      4      -0.8110      1.00000
      5       0.0999      1.00000
      6       0.7379      1.00000
      7       1.6788      1.00000
      8       2.6038      1.00000
      9       4.1454     -0.00000
     10       4.3605     -0.00000
     11       5.0222     -0.00000
     12       5.7546     -0.00000
     13       6.5964     -0.00000
     14       7.3764     -0.00000
     15       7.4717     -0.00000
     16       8.8771      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8978      1.00000
      2      -4.0977      1.00000
      3      -2.6698      1.00000
      4      -0.8110      1.00000
      5       0.0999      1.00000
      6       0.7379      1.00000
      7       1.6788      1.00000
      8       2.6038      1.00000
      9       4.1454     -0.00000
     10       4.3605     -0.00000
     11       5.0222     -0.00000
     12       5.7546     -0.00000
     13       6.5964     -0.00000
     14       7.3764     -0.00000
     15       7.4717     -0.00000
     16       8.9352      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8978      1.00000
      2      -4.0977      1.00000
      3      -2.6698      1.00000
      4      -0.8110      1.00000
      5       0.0999      1.00000
      6       0.7379      1.00000
      7       1.6788      1.00000
      8       2.6038      1.00000
      9       4.1454     -0.00000
     10       4.3605     -0.00000
     11       5.0222     -0.00000
     12       5.7546     -0.00000
     13       6.5964     -0.00000
     14       7.3764     -0.00000
     15       7.4717     -0.00000
     16       8.8494      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8978      1.00000
      2      -4.0977      1.00000
      3      -2.6698      1.00000
      4      -0.8110      1.00000
      5       0.0999      1.00000
      6       0.7379      1.00000
      7       1.6788      1.00000
      8       2.6038      1.00000
      9       4.1454     -0.00000
     10       4.3605     -0.00000
     11       5.0222     -0.00000
     12       5.7546     -0.00000
     13       6.5964     -0.00000
     14       7.3764     -0.00000
     15       7.4717     -0.00000
     16       8.9350      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8978      1.00000
      2      -4.0977      1.00000
      3      -2.6698      1.00000
      4      -0.8110      1.00000
      5       0.0999      1.00000
      6       0.7379      1.00000
      7       1.6788      1.00000
      8       2.6038      1.00000
      9       4.1454     -0.00000
     10       4.3605     -0.00000
     11       5.0222     -0.00000
     12       5.7546     -0.00000
     13       6.5964     -0.00000
     14       7.3764     -0.00000
     15       7.4717     -0.00000
     16       8.9414      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.7007      1.00000
      2      -0.6849      1.00000
      3      -0.6655      1.00000
      4       0.0468      1.00000
      5       0.0696      1.00000
      6       0.0844      1.00000
      7       1.1507      1.00000
      8       1.1572      1.00000
      9       1.8229      1.00000
     10       2.7515      1.00004
     11       4.1664     -0.00000
     12       4.1743     -0.00000
     13       5.9165     -0.00000
     14       5.9472     -0.00000
     15       5.9535     -0.00000
     16       8.0703     -0.00000
 Fermi energy:         3.3814477387

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7590      1.00000
      2      -9.9709      1.00000
      3      -8.5352      1.00000
      4      -6.6861      1.00000
      5      -4.3805      1.00000
      6      -1.5490      1.00000
      7       1.5195      1.00000
      8       4.5834     -0.00000
      9       5.3620     -0.00000
     10       7.9005     -0.00000
     11       7.9477     -0.00000
     12      11.8794      0.00000
     13      12.1479      0.00000
     14      16.1797      0.00000
     15      16.1905      0.00000
     16      16.2511      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9248      1.00000
      2      -9.1346      1.00000
      3      -7.6966      1.00000
      4      -5.8361      1.00000
      5      -3.5183      1.00000
      6      -0.7021      1.00000
      7       2.3685      1.00000
      8       5.3029     -0.00000
      9       6.0561     -0.00000
     10       8.4718     -0.00000
     11       8.5962     -0.00000
     12       9.8068      0.00000
     13      10.2986      0.00000
     14      11.4404      0.00000
     15      12.4852      0.00000
     16      12.7863      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9248      1.00000
      2      -9.1346      1.00000
      3      -7.6966      1.00000
      4      -5.8361      1.00000
      5      -3.5183      1.00000
      6      -0.7021      1.00000
      7       2.3685      1.00000
      8       5.3029     -0.00000
      9       6.0561     -0.00000
     10       8.4718     -0.00000
     11       8.5962     -0.00000
     12       9.8068      0.00000
     13      10.2986      0.00000
     14      11.4404      0.00000
     15      12.4842      0.00000
     16      12.7848      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9248      1.00000
      2      -9.1346      1.00000
      3      -7.6966      1.00000
      4      -5.8361      1.00000
      5      -3.5183      1.00000
      6      -0.7021      1.00000
      7       2.3685      1.00000
      8       5.3029     -0.00000
      9       6.0561     -0.00000
     10       8.4718     -0.00000
     11       8.5962     -0.00000
     12       9.8068      0.00000
     13      10.2986      0.00000
     14      11.4404      0.00000
     15      12.4852      0.00000
     16      12.7836      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4184      1.00000
      2      -6.6196      1.00000
      3      -5.1782      1.00000
      4      -3.2907      1.00000
      5      -0.9841      1.00000
      6       1.6501      1.00000
      7       2.6338      1.00000
      8       3.5507      0.00040
      9       4.8249     -0.00000
     10       5.0721     -0.00000
     11       6.6032     -0.00000
     12       7.6150     -0.00000
     13       8.1641     -0.00000
     14       8.6593     -0.00000
     15      10.5000      0.00000
     16      10.7956      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4184      1.00000
      2      -6.6196      1.00000
      3      -5.1782      1.00000
      4      -3.2907      1.00000
      5      -0.9841      1.00000
      6       1.6501      1.00000
      7       2.6338      1.00000
      8       3.5507      0.00039
      9       4.8249     -0.00000
     10       5.0721     -0.00000
     11       6.6032     -0.00000
     12       7.6150     -0.00000
     13       8.1641     -0.00000
     14       8.6593     -0.00000
     15      10.4998      0.00000
     16      10.7923      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4184      1.00000
      2      -6.6196      1.00000
      3      -5.1782      1.00000
      4      -3.2907      1.00000
      5      -0.9841      1.00000
      6       1.6501      1.00000
      7       2.6338      1.00000
      8       3.5507      0.00039
      9       4.8249     -0.00000
     10       5.0721     -0.00000
     11       6.6032     -0.00000
     12       7.6150     -0.00000
     13       8.1641     -0.00000
     14       8.6593     -0.00000
     15      10.5003      0.00000
     16      10.7945      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2342      1.00000
      2      -3.2215      1.00000
      3      -2.4373      1.00000
      4      -2.4005      1.00000
      5      -1.2333      1.00000
      6      -0.8405      1.00000
      7       0.7279      1.00000
      8       1.4505      1.00000
      9       3.3005      0.81432
     10       3.4632      0.18639
     11       5.7250     -0.00000
     12       6.0504     -0.00000
     13       8.3019     -0.00000
     14       8.8255     -0.00000
     15      10.4038      0.00000
     16      10.5675      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2342      1.00000
      2      -3.2215      1.00000
      3      -2.4373      1.00000
      4      -2.4005      1.00000
      5      -1.2333      1.00000
      6      -0.8405      1.00000
      7       0.7279      1.00000
      8       1.4506      1.00000
      9       3.3005      0.81431
     10       3.4632      0.18641
     11       5.7250     -0.00000
     12       6.0504     -0.00000
     13       8.3019     -0.00000
     14       8.8255     -0.00000
     15      10.4038      0.00000
     16      10.5674      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2342      1.00000
      2      -3.2215      1.00000
      3      -2.4373      1.00000
      4      -2.4005      1.00000
      5      -1.2333      1.00000
      6      -0.8405      1.00000
      7       0.7279      1.00000
      8       1.4506      1.00000
      9       3.3005      0.81429
     10       3.4632      0.18642
     11       5.7251     -0.00000
     12       6.0504     -0.00000
     13       8.3019     -0.00000
     14       8.8255     -0.00000
     15      10.4038      0.00000
     16      10.5674      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2543      1.00000
      2      -7.4596      1.00000
      3      -6.0184      1.00000
      4      -4.1359      1.00000
      5      -1.8115      1.00000
      6       0.9662      1.00000
      7       3.9027     -0.00072
      8       6.0940     -0.00000
      9       6.5892     -0.00000
     10       7.2799     -0.00000
     11       7.3468     -0.00000
     12       7.4859     -0.00000
     13       7.5620     -0.00000
     14       8.4265     -0.00000
     15       8.8023     -0.00000
     16      10.0438      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2543      1.00000
      2      -7.4596      1.00000
      3      -6.0184      1.00000
      4      -4.1359      1.00000
      5      -1.8115      1.00000
      6       0.9662      1.00000
      7       3.9027     -0.00072
      8       6.0940     -0.00000
      9       6.5892     -0.00000
     10       7.2799     -0.00000
     11       7.3468     -0.00000
     12       7.4859     -0.00000
     13       7.5620     -0.00000
     14       8.4265     -0.00000
     15       8.8023     -0.00000
     16      10.0406      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2543      1.00000
      2      -7.4596      1.00000
      3      -6.0184      1.00000
      4      -4.1359      1.00000
      5      -1.8115      1.00000
      6       0.9662      1.00000
      7       3.9027     -0.00072
      8       6.0940     -0.00000
      9       6.5892     -0.00000
     10       7.2799     -0.00000
     11       7.3468     -0.00000
     12       7.4859     -0.00000
     13       7.5620     -0.00000
     14       8.4265     -0.00000
     15       8.8023     -0.00000
     16      10.0511      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8978      1.00000
      2      -4.0977      1.00000
      3      -2.6698      1.00000
      4      -0.8110      1.00000
      5       0.0999      1.00000
      6       0.7378      1.00000
      7       1.6787      1.00000
      8       2.6038      1.00000
      9       4.1454     -0.00000
     10       4.3605     -0.00000
     11       5.0222     -0.00000
     12       5.7545     -0.00000
     13       6.5964     -0.00000
     14       7.3764     -0.00000
     15       7.4717     -0.00000
     16       8.8624      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8978      1.00000
      2      -4.0977      1.00000
      3      -2.6698      1.00000
      4      -0.8110      1.00000
      5       0.0999      1.00000
      6       0.7378      1.00000
      7       1.6787      1.00000
      8       2.6038      1.00000
      9       4.1454     -0.00000
     10       4.3605     -0.00000
     11       5.0222     -0.00000
     12       5.7546     -0.00000
     13       6.5964     -0.00000
     14       7.3764     -0.00000
     15       7.4717     -0.00000
     16       8.8488      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8978      1.00000
      2      -4.0977      1.00000
      3      -2.6698      1.00000
      4      -0.8110      1.00000
      5       0.0999      1.00000
      6       0.7378      1.00000
      7       1.6787      1.00000
      8       2.6038      1.00000
      9       4.1454     -0.00000
     10       4.3605     -0.00000
     11       5.0222     -0.00000
     12       5.7545     -0.00000
     13       6.5964     -0.00000
     14       7.3764     -0.00000
     15       7.4717     -0.00000
     16       8.8596      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8978      1.00000
      2      -4.0977      1.00000
      3      -2.6698      1.00000
      4      -0.8110      1.00000
      5       0.0999      1.00000
      6       0.7378      1.00000
      7       1.6787      1.00000
      8       2.6038      1.00000
      9       4.1454     -0.00000
     10       4.3605     -0.00000
     11       5.0222     -0.00000
     12       5.7546     -0.00000
     13       6.5964     -0.00000
     14       7.3764     -0.00000
     15       7.4717     -0.00000
     16       8.8957      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8978      1.00000
      2      -4.0977      1.00000
      3      -2.6698      1.00000
      4      -0.8110      1.00000
      5       0.0999      1.00000
      6       0.7378      1.00000
      7       1.6787      1.00000
      8       2.6038      1.00000
      9       4.1454     -0.00000
     10       4.3605     -0.00000
     11       5.0222     -0.00000
     12       5.7546     -0.00000
     13       6.5964     -0.00000
     14       7.3764     -0.00000
     15       7.4717     -0.00000
     16       8.8526      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8978      1.00000
      2      -4.0977      1.00000
      3      -2.6698      1.00000
      4      -0.8110      1.00000
      5       0.0999      1.00000
      6       0.7378      1.00000
      7       1.6787      1.00000
      8       2.6038      1.00000
      9       4.1454     -0.00000
     10       4.3605     -0.00000
     11       5.0222     -0.00000
     12       5.7545     -0.00000
     13       6.5964     -0.00000
     14       7.3764     -0.00000
     15       7.4717     -0.00000
     16       8.8767      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.7007      1.00000
      2      -0.6849      1.00000
      3      -0.6655      1.00000
      4       0.0468      1.00000
      5       0.0696      1.00000
      6       0.0844      1.00000
      7       1.1507      1.00000
      8       1.1572      1.00000
      9       1.8229      1.00000
     10       2.7515      1.00004
     11       4.1663     -0.00000
     12       4.1743     -0.00000
     13       5.9165     -0.00000
     14       5.9472     -0.00000
     15       5.9535     -0.00000
     16       8.0659     -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  -0.006  -0.000
 13.763  23.487   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  13.763  -0.000  -0.002   0.000  -0.000  -0.006  -0.000
 13.763  23.487  -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
117.579 -62.790   0.000  -0.158   0.000  -0.000  -0.011  -0.000
-62.790  33.532  -0.000   0.075  -0.000   0.000   0.007   0.000
  0.000  -0.000   2.090  -0.000   0.000  -0.324   0.000  -0.000
 -0.158   0.075  -0.000   1.661  -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
 -0.011   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
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -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     32.8321: real time     33.0846
    FORNL :  cpu time      0.3819: real time      0.3874
    FORCOR:  cpu time      1.9642: real time      1.9758
    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
 -----------------------------------------------------------------------------------------------
   0.258E-04 -.653E-05 0.180E+03   0.434E-13 0.277E-13 -.179E+03   -.264E-04 0.577E-05 -.114E+01
   0.434E-05 0.250E-06 0.875E+02   -.250E-14 0.296E-15 -.883E+02   -.533E-06 -.158E-05 0.941E+00
   0.170E-05 0.158E-05 -.689E+00   -.134E-12 -.779E-13 0.630E+00   -.503E-05 0.956E-06 0.521E-01
   0.137E-04 0.138E-04 -.882E+02   0.129E-12 0.760E-13 0.890E+02   -.130E-04 -.131E-04 -.852E+00
   0.110E-03 -.379E-04 -.178E+03   -.448E-13 -.230E-13 0.177E+03   -.121E-03 0.402E-04 0.102E+01
 -----------------------------------------------------------------------------------------------
   0.165E-03 -.299E-04 -.260E-01   -.971E-14 0.313E-14 0.568E-13   -.166E-03 0.322E-04 0.242E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001     -0.000002     -0.104487
      0.00000      0.00000      2.33311         0.000006     -0.000002      0.091561
      1.42873      0.82488      4.70701        -0.000002      0.000001     -0.008371
      2.85746      1.64976      7.09044         0.000003      0.000001      0.012220
      0.00000      0.00000      9.45902        -0.000007      0.000001      0.009077
 -----------------------------------------------------------------------------------
    total drift:                               -0.000007      0.000004     -0.000973


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.15180243 eV

  energy  without entropy=      -14.14849852  energy(sigma->0) =      -14.15070113
 
 d Force = 0.2344340E-03[ 0.137E-03, 0.332E-03]  d Energy = 0.2294550E-03 0.498E-05
 d Force = 0.2127775E+01[ 0.213E+01, 0.213E+01]  d Ewald  = 0.2127775E+01-0.554E-07


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


    POTLOK:  cpu time      1.9740: real time      1.9858


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.146E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  10.5104
 eigenvalue spectrum of G is 10.5104


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


    WAVPRE:  cpu time      0.0060: real time      0.0559
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0227: real time      0.0228
    POTLOK:  cpu time      1.9721: real time      1.9848
    EDDIAG:  cpu time     40.1479: real time     40.4995
    CHARGE:  cpu time      0.1158: real time      0.1171
 writing wavefunctions
     LOOP+:  cpu time    548.1111: real time    553.0689


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


    POTLOK:  cpu time      0.7233: real time      0.7294
    SETDIJ:  cpu time      1.2372: real time      1.2428
    TRIAL :  cpu time     40.9198: real time     41.2796
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1160: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time     43.0005: real time     43.3740

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8137144E-03  (-0.6795424E-03)
 number of electron      15.0000000 magnetization      -0.0000104
 augmentation part       -0.0037051 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       374.18658456
  -Hartree energ DENC   =      -673.04746986
  -exchange      EXHF   =        33.21724888
  -V(xc)+E(xc)   XCENC  =       -83.59394907
  PAW double counting   =    104149.58878536  -104048.63555966
  entropy T*S    EENTRO =        -0.00295504
  eigenvalues    EBANDS =       -34.44501271
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15098106 eV

  energy without entropy =      -14.14802602  energy(sigma->0) =      -14.14999605
  exchange ACFDT corr.  =        -0.00424381  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7297
    SETDIJ:  cpu time      1.2387: real time      1.2444
    TRIAL :  cpu time     40.3636: real time     40.7146
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1168: real time      0.1180
    --------------------------------------------
      LOOP:  cpu time     42.4444: real time     42.8085

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3105689E-03  (-0.5256371E-03)
 number of electron      15.0000000 magnetization      -0.0000095
 augmentation part       -0.0036990 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       374.18658456
  -Hartree energ DENC   =      -672.88739155
  -exchange      EXHF   =        33.21606520
  -V(xc)+E(xc)   XCENC  =       -83.59437224
  PAW double counting   =    104151.86447086  -104050.91121154
  entropy T*S    EENTRO =        -0.00291882
  eigenvalues    EBANDS =       -34.60386612
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15129163 eV

  energy without entropy =      -14.14837281  energy(sigma->0) =      -14.15031869
  exchange ACFDT corr.  =        -0.00421700  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7236: real time      0.7298
    SETDIJ:  cpu time      1.2389: real time      1.2446
    TRIAL :  cpu time     40.5614: real time     40.9176
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1160: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time     42.6416: real time     43.0110

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3443831E-03  (-0.1848646E-03)
 number of electron      15.0000000 magnetization      -0.0000090
 augmentation part       -0.0036950 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       374.18658456
  -Hartree energ DENC   =      -672.77526612
  -exchange      EXHF   =        33.21497178
  -V(xc)+E(xc)   XCENC  =       -83.59476527
  PAW double counting   =    104158.98730356  -104058.03402919
  entropy T*S    EENTRO =        -0.00290838
  eigenvalues    EBANDS =       -34.71490077
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15163602 eV

  energy without entropy =      -14.14872763  energy(sigma->0) =      -14.15066656
  exchange ACFDT corr.  =        -0.00419131  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7237: real time      0.7299
    SETDIJ:  cpu time      1.2401: real time      1.2459
    TRIAL :  cpu time     40.4547: real time     40.8110
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1169: real time      0.1181
    --------------------------------------------
      LOOP:  cpu time     42.5372: real time     42.9068

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1244363E-03  (-0.1544819E-03)
 number of electron      15.0000000 magnetization      -0.0000088
 augmentation part       -0.0036944 magnetization       0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       374.18658456
  -Hartree energ DENC   =      -672.77554378
  -exchange      EXHF   =        33.21450633
  -V(xc)+E(xc)   XCENC  =       -83.59493391
  PAW double counting   =    104168.37707040  -104067.42383544
  entropy T*S    EENTRO =        -0.00291476
  eigenvalues    EBANDS =       -34.71408448
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15176045 eV

  energy without entropy =      -14.14884569  energy(sigma->0) =      -14.15078886
  exchange ACFDT corr.  =        -0.00418394  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7238: real time      0.7300
    SETDIJ:  cpu time      1.2415: real time      1.2472
    TRIAL :  cpu time     40.3899: real time     40.7448
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1161: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time     42.4731: real time     42.8413

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7965534E-04  (-0.6134666E-04)
 number of electron      15.0000000 magnetization      -0.0000089
 augmentation part       -0.0036943 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       374.18658456
  -Hartree energ DENC   =      -672.81572585
  -exchange      EXHF   =        33.21452784
  -V(xc)+E(xc)   XCENC  =       -83.59493430
  PAW double counting   =    104177.37351182  -104076.42031798
  entropy T*S    EENTRO =        -0.00292092
  eigenvalues    EBANDS =       -34.67395569
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15184011 eV

  energy without entropy =      -14.14891918  energy(sigma->0) =      -14.15086647
  exchange ACFDT corr.  =        -0.00418848  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7242: real time      0.7304
    SETDIJ:  cpu time      1.2413: real time      1.2468
    TRIAL :  cpu time     40.7817: real time     41.1346
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1160: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time     42.8649: real time     43.2307

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4386672E-04  (-0.2692063E-04)
 number of electron      15.0000000 magnetization      -0.0000090
 augmentation part       -0.0036932 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       374.18658456
  -Hartree energ DENC   =      -672.83137844
  -exchange      EXHF   =        33.21472135
  -V(xc)+E(xc)   XCENC  =       -83.59487960
  PAW double counting   =    104187.33356673  -104086.38043747
  entropy T*S    EENTRO =        -0.00292455
  eigenvalues    EBANDS =       -34.65852442
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15188397 eV

  energy without entropy =      -14.14895942  energy(sigma->0) =      -14.15090912
  exchange ACFDT corr.  =        -0.00419281  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7298
    SETDIJ:  cpu time      1.2402: real time      1.2460
    TRIAL :  cpu time     40.8650: real time     41.2237
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1164: real time      0.1177
    --------------------------------------------
      LOOP:  cpu time     42.9470: real time     43.3192

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1544405E-04  (-0.2259459E-04)
 number of electron      15.0000000 magnetization      -0.0000089
 augmentation part       -0.0036909 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       374.18658456
  -Hartree energ DENC   =      -672.82774859
  -exchange      EXHF   =        33.21489074
  -V(xc)+E(xc)   XCENC  =       -83.59482890
  PAW double counting   =    104197.28478353  -104096.33168379
  entropy T*S    EENTRO =        -0.00292748
  eigenvalues    EBANDS =       -34.66235666
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15189942 eV

  energy without entropy =      -14.14897194  energy(sigma->0) =      -14.15092359
  exchange ACFDT corr.  =        -0.00419535  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7292
    SETDIJ:  cpu time      1.2414: real time      1.2473
    TRIAL :  cpu time     40.7575: real time     41.1150
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1166: real time      0.1179
    --------------------------------------------
      LOOP:  cpu time     42.8403: real time     43.2112

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1350108E-04  (-0.9104413E-05)
 number of electron      15.0000000 magnetization      -0.0000086
 augmentation part       -0.0036877 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       374.18658456
  -Hartree energ DENC   =      -672.82877516
  -exchange      EXHF   =        33.21499433
  -V(xc)+E(xc)   XCENC  =       -83.59479609
  PAW double counting   =    104206.51681086  -104105.56370769
  entropy T*S    EENTRO =        -0.00292880
  eigenvalues    EBANDS =       -34.66148049
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15191292 eV

  energy without entropy =      -14.14898411  energy(sigma->0) =      -14.15093665
  exchange ACFDT corr.  =        -0.00419743  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7299
    SETDIJ:  cpu time      1.2403: real time      1.2457
    TRIAL :  cpu time     40.7380: real time     41.0909
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.0084: real time     40.3558
    CHARGE:  cpu time      0.1161: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time     82.8280: real time     83.5416

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7499300E-05  (-0.6785781E-05)
 number of electron      15.0000000 magnetization      -0.0000082
 augmentation part       -0.0036838 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       374.18658456
  -Hartree energ DENC   =      -672.83603047
  -exchange      EXHF   =        33.21501564
  -V(xc)+E(xc)   XCENC  =       -83.59478412
  PAW double counting   =    104215.39159009  -104114.43848506
  entropy T*S    EENTRO =        -0.00292869
  eigenvalues    EBANDS =       -34.65428575
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15192042 eV

  energy without entropy =      -14.14899173  energy(sigma->0) =      -14.15094419
  exchange ACFDT corr.  =        -0.00419842  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1311


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7647       2 -69.8573       3 -69.5854       4 -69.8670       5 -69.7771
 
 
 
 E-fermi :   3.3800     XC(G=0):  -5.1311     alpha+bet : -8.9779

 Fermi energy:         3.3799927135

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7545      1.00000
      2      -9.9668      1.00000
      3      -8.5324      1.00000
      4      -6.6848      1.00000
      5      -4.3843      1.00000
      6      -1.5491      1.00000
      7       1.5141      1.00000
      8       4.5790     -0.00000
      9       5.3608     -0.00000
     10       7.8999     -0.00000
     11       7.9448     -0.00000
     12      11.8784      0.00000
     13      12.1458      0.00000
     14      16.1851      0.00000
     15      16.2052      0.00000
     16      16.2148      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9203      1.00000
      2      -9.1304      1.00000
      3      -7.6937      1.00000
      4      -5.8348      1.00000
      5      -3.5222      1.00000
      6      -0.7023      1.00000
      7       2.3633      1.00000
      8       5.2987     -0.00000
      9       6.0549     -0.00000
     10       8.4712     -0.00000
     11       8.5946     -0.00000
     12       9.8094      0.00000
     13      10.3031      0.00000
     14      11.4428      0.00000
     15      12.4824      0.00000
     16      12.7755      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9203      1.00000
      2      -9.1304      1.00000
      3      -7.6937      1.00000
      4      -5.8348      1.00000
      5      -3.5222      1.00000
      6      -0.7023      1.00000
      7       2.3633      1.00000
      8       5.2987     -0.00000
      9       6.0549     -0.00000
     10       8.4712     -0.00000
     11       8.5946     -0.00000
     12       9.8094      0.00000
     13      10.3031      0.00000
     14      11.4428      0.00000
     15      12.4851      0.00000
     16      12.7805      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9203      1.00000
      2      -9.1304      1.00000
      3      -7.6937      1.00000
      4      -5.8348      1.00000
      5      -3.5222      1.00000
      6      -0.7023      1.00000
      7       2.3633      1.00000
      8       5.2987     -0.00000
      9       6.0549     -0.00000
     10       8.4712     -0.00000
     11       8.5946     -0.00000
     12       9.8094      0.00000
     13      10.3031      0.00000
     14      11.4428      0.00000
     15      12.4828      0.00000
     16      12.7806      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4138      1.00000
      2      -6.6153      1.00000
      3      -5.1754      1.00000
      4      -3.2895      1.00000
      5      -0.9881      1.00000
      6       1.6506      1.00000
      7       2.6379      1.00000
      8       3.5551     -0.00643
      9       4.8265     -0.00000
     10       5.0682     -0.00000
     11       6.6043     -0.00000
     12       7.6109     -0.00000
     13       8.1628     -0.00000
     14       8.6556     -0.00000
     15      10.4986      0.00000
     16      10.7912      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4138      1.00000
      2      -6.6153      1.00000
      3      -5.1754      1.00000
      4      -3.2895      1.00000
      5      -0.9881      1.00000
      6       1.6506      1.00000
      7       2.6379      1.00000
      8       3.5551     -0.00643
      9       4.8265     -0.00000
     10       5.0682     -0.00000
     11       6.6043     -0.00000
     12       7.6109     -0.00000
     13       8.1628     -0.00000
     14       8.6556     -0.00000
     15      10.4984      0.00000
     16      10.7898      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4138      1.00000
      2      -6.6153      1.00000
      3      -5.1754      1.00000
      4      -3.2895      1.00000
      5      -0.9881      1.00000
      6       1.6506      1.00000
      7       2.6379      1.00000
      8       3.5551     -0.00643
      9       4.8265     -0.00000
     10       5.0682     -0.00000
     11       6.6043     -0.00000
     12       7.6109     -0.00000
     13       8.1628     -0.00000
     14       8.6556     -0.00000
     15      10.4992      0.00000
     16      10.7938      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2297      1.00000
      2      -3.2165      1.00000
      3      -2.4326      1.00000
      4      -2.3958      1.00000
      5      -1.2301      1.00000
      6      -0.8376      1.00000
      7       0.7293      1.00000
      8       1.4514      1.00000
      9       3.2969      0.82017
     10       3.4577      0.19411
     11       5.7252     -0.00000
     12       6.0492     -0.00000
     13       8.2963     -0.00000
     14       8.8215     -0.00000
     15      10.4080      0.00000
     16      10.5668      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2297      1.00000
      2      -3.2165      1.00000
      3      -2.4326      1.00000
      4      -2.3958      1.00000
      5      -1.2301      1.00000
      6      -0.8376      1.00000
      7       0.7293      1.00000
      8       1.4514      1.00000
      9       3.2968      0.82022
     10       3.4577      0.19409
     11       5.7252     -0.00000
     12       6.0492     -0.00000
     13       8.2962     -0.00000
     14       8.8215     -0.00000
     15      10.4086      0.00000
     16      10.5671      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2297      1.00000
      2      -3.2165      1.00000
      3      -2.4326      1.00000
      4      -2.3958      1.00000
      5      -1.2301      1.00000
      6      -0.8376      1.00000
      7       0.7293      1.00000
      8       1.4514      1.00000
      9       3.2968      0.82023
     10       3.4577      0.19407
     11       5.7252     -0.00000
     12       6.0492     -0.00000
     13       8.2962     -0.00000
     14       8.8215     -0.00000
     15      10.4079      0.00000
     16      10.5665      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2498      1.00000
      2      -7.4553      1.00000
      3      -6.0155      1.00000
      4      -4.1347      1.00000
      5      -1.8155      1.00000
      6       0.9661      1.00000
      7       3.8984     -0.00076
      8       6.0954     -0.00000
      9       6.5927     -0.00000
     10       7.2838     -0.00000
     11       7.3463     -0.00000
     12       7.4894     -0.00000
     13       7.5614     -0.00000
     14       8.4294     -0.00000
     15       8.8045     -0.00000
     16      10.0542      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2498      1.00000
      2      -7.4553      1.00000
      3      -6.0155      1.00000
      4      -4.1347      1.00000
      5      -1.8155      1.00000
      6       0.9661      1.00000
      7       3.8984     -0.00076
      8       6.0954     -0.00000
      9       6.5927     -0.00000
     10       7.2838     -0.00000
     11       7.3463     -0.00000
     12       7.4894     -0.00000
     13       7.5614     -0.00000
     14       8.4294     -0.00000
     15       8.8045     -0.00000
     16      10.0498      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2498      1.00000
      2      -7.4553      1.00000
      3      -6.0155      1.00000
      4      -4.1347      1.00000
      5      -1.8155      1.00000
      6       0.9661      1.00000
      7       3.8984     -0.00076
      8       6.0954     -0.00000
      9       6.5927     -0.00000
     10       7.2838     -0.00000
     11       7.3463     -0.00000
     12       7.4894     -0.00000
     13       7.5614     -0.00000
     14       8.4294     -0.00000
     15       8.8045     -0.00000
     16      10.0458      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8932      1.00000
      2      -4.0933      1.00000
      3      -2.6669      1.00000
      4      -0.8095      1.00000
      5       0.1043      1.00000
      6       0.7409      1.00000
      7       1.6779      1.00000
      8       2.6053      1.00000
      9       4.1469     -0.00000
     10       4.3606     -0.00000
     11       5.0257     -0.00000
     12       5.7570     -0.00000
     13       6.5954     -0.00000
     14       7.3734     -0.00000
     15       7.4699     -0.00000
     16       8.8766      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8932      1.00000
      2      -4.0933      1.00000
      3      -2.6669      1.00000
      4      -0.8095      1.00000
      5       0.1043      1.00000
      6       0.7409      1.00000
      7       1.6779      1.00000
      8       2.6053      1.00000
      9       4.1469     -0.00000
     10       4.3606     -0.00000
     11       5.0257     -0.00000
     12       5.7570     -0.00000
     13       6.5954     -0.00000
     14       7.3734     -0.00000
     15       7.4699     -0.00000
     16       8.8738      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8932      1.00000
      2      -4.0933      1.00000
      3      -2.6669      1.00000
      4      -0.8095      1.00000
      5       0.1043      1.00000
      6       0.7409      1.00000
      7       1.6779      1.00000
      8       2.6053      1.00000
      9       4.1469     -0.00000
     10       4.3606     -0.00000
     11       5.0257     -0.00000
     12       5.7570     -0.00000
     13       6.5954     -0.00000
     14       7.3734     -0.00000
     15       7.4699     -0.00000
     16       8.9344      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8932      1.00000
      2      -4.0933      1.00000
      3      -2.6669      1.00000
      4      -0.8095      1.00000
      5       0.1043      1.00000
      6       0.7409      1.00000
      7       1.6779      1.00000
      8       2.6053      1.00000
      9       4.1469     -0.00000
     10       4.3606     -0.00000
     11       5.0257     -0.00000
     12       5.7570     -0.00000
     13       6.5954     -0.00000
     14       7.3734     -0.00000
     15       7.4699     -0.00000
     16       8.8473      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8932      1.00000
      2      -4.0933      1.00000
      3      -2.6669      1.00000
      4      -0.8095      1.00000
      5       0.1043      1.00000
      6       0.7409      1.00000
      7       1.6779      1.00000
      8       2.6053      1.00000
      9       4.1469     -0.00000
     10       4.3606     -0.00000
     11       5.0257     -0.00000
     12       5.7570     -0.00000
     13       6.5954     -0.00000
     14       7.3734     -0.00000
     15       7.4699     -0.00000
     16       8.9347      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8932      1.00000
      2      -4.0933      1.00000
      3      -2.6669      1.00000
      4      -0.8095      1.00000
      5       0.1043      1.00000
      6       0.7409      1.00000
      7       1.6779      1.00000
      8       2.6053      1.00000
      9       4.1469     -0.00000
     10       4.3606     -0.00000
     11       5.0257     -0.00000
     12       5.7570     -0.00000
     13       6.5954     -0.00000
     14       7.3734     -0.00000
     15       7.4699     -0.00000
     16       8.9415      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6972      1.00000
      2      -0.6793      1.00000
      3      -0.6609      1.00000
      4       0.0514      1.00000
      5       0.0726      1.00000
      6       0.0902      1.00000
      7       1.1516      1.00000
      8       1.1627      1.00000
      9       1.8255      1.00000
     10       2.7533      1.00004
     11       4.1691     -0.00000
     12       4.1728     -0.00000
     13       5.9123     -0.00000
     14       5.9448     -0.00000
     15       5.9478     -0.00000
     16       8.0700     -0.00000
 Fermi energy:         3.3799927135

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7545      1.00000
      2      -9.9668      1.00000
      3      -8.5324      1.00000
      4      -6.6848      1.00000
      5      -4.3843      1.00000
      6      -1.5491      1.00000
      7       1.5141      1.00000
      8       4.5790     -0.00000
      9       5.3607     -0.00000
     10       7.8999     -0.00000
     11       7.9448     -0.00000
     12      11.8784      0.00000
     13      12.1458      0.00000
     14      16.1834      0.00000
     15      16.1931      0.00000
     16      16.2464      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9203      1.00000
      2      -9.1304      1.00000
      3      -7.6937      1.00000
      4      -5.8349      1.00000
      5      -3.5222      1.00000
      6      -0.7023      1.00000
      7       2.3633      1.00000
      8       5.2987     -0.00000
      9       6.0549     -0.00000
     10       8.4712     -0.00000
     11       8.5946     -0.00000
     12       9.8094      0.00000
     13      10.3031      0.00000
     14      11.4428      0.00000
     15      12.4834      0.00000
     16      12.7841      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9203      1.00000
      2      -9.1304      1.00000
      3      -7.6937      1.00000
      4      -5.8349      1.00000
      5      -3.5222      1.00000
      6      -0.7023      1.00000
      7       2.3633      1.00000
      8       5.2987     -0.00000
      9       6.0549     -0.00000
     10       8.4712     -0.00000
     11       8.5946     -0.00000
     12       9.8094      0.00000
     13      10.3031      0.00000
     14      11.4428      0.00000
     15      12.4825      0.00000
     16      12.7831      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9203      1.00000
      2      -9.1304      1.00000
      3      -7.6937      1.00000
      4      -5.8349      1.00000
      5      -3.5222      1.00000
      6      -0.7023      1.00000
      7       2.3633      1.00000
      8       5.2987     -0.00000
      9       6.0549     -0.00000
     10       8.4712     -0.00000
     11       8.5946     -0.00000
     12       9.8094      0.00000
     13      10.3031      0.00000
     14      11.4428      0.00000
     15      12.4834      0.00000
     16      12.7816      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4138      1.00000
      2      -6.6153      1.00000
      3      -5.1754      1.00000
      4      -3.2895      1.00000
      5      -0.9881      1.00000
      6       1.6506      1.00000
      7       2.6379      1.00000
      8       3.5551     -0.00643
      9       4.8265     -0.00000
     10       5.0682     -0.00000
     11       6.6043     -0.00000
     12       7.6109     -0.00000
     13       8.1628     -0.00000
     14       8.6556     -0.00000
     15      10.4988      0.00000
     16      10.7927      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4138      1.00000
      2      -6.6153      1.00000
      3      -5.1754      1.00000
      4      -3.2895      1.00000
      5      -0.9881      1.00000
      6       1.6506      1.00000
      7       2.6379      1.00000
      8       3.5551     -0.00643
      9       4.8265     -0.00000
     10       5.0682     -0.00000
     11       6.6043     -0.00000
     12       7.6109     -0.00000
     13       8.1628     -0.00000
     14       8.6556     -0.00000
     15      10.4987      0.00000
     16      10.7897      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4138      1.00000
      2      -6.6153      1.00000
      3      -5.1754      1.00000
      4      -3.2895      1.00000
      5      -0.9881      1.00000
      6       1.6506      1.00000
      7       2.6379      1.00000
      8       3.5552     -0.00643
      9       4.8265     -0.00000
     10       5.0682     -0.00000
     11       6.6043     -0.00000
     12       7.6109     -0.00000
     13       8.1628     -0.00000
     14       8.6556     -0.00000
     15      10.4991      0.00000
     16      10.7914      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2298      1.00000
      2      -3.2165      1.00000
      3      -2.4326      1.00000
      4      -2.3958      1.00000
      5      -1.2301      1.00000
      6      -0.8376      1.00000
      7       0.7293      1.00000
      8       1.4514      1.00000
      9       3.2968      0.82029
     10       3.4577      0.19410
     11       5.7252     -0.00000
     12       6.0492     -0.00000
     13       8.2962     -0.00000
     14       8.8215     -0.00000
     15      10.4079      0.00000
     16      10.5666      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2298      1.00000
      2      -3.2165      1.00000
      3      -2.4326      1.00000
      4      -2.3958      1.00000
      5      -1.2301      1.00000
      6      -0.8376      1.00000
      7       0.7293      1.00000
      8       1.4514      1.00000
      9       3.2968      0.82027
     10       3.4577      0.19413
     11       5.7252     -0.00000
     12       6.0492     -0.00000
     13       8.2962     -0.00000
     14       8.8215     -0.00000
     15      10.4079      0.00000
     16      10.5666      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2298      1.00000
      2      -3.2165      1.00000
      3      -2.4326      1.00000
      4      -2.3958      1.00000
      5      -1.2301      1.00000
      6      -0.8376      1.00000
      7       0.7293      1.00000
      8       1.4514      1.00000
      9       3.2968      0.82024
     10       3.4577      0.19416
     11       5.7252     -0.00000
     12       6.0492     -0.00000
     13       8.2963     -0.00000
     14       8.8215     -0.00000
     15      10.4079      0.00000
     16      10.5666      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2498      1.00000
      2      -7.4553      1.00000
      3      -6.0156      1.00000
      4      -4.1347      1.00000
      5      -1.8155      1.00000
      6       0.9661      1.00000
      7       3.8984     -0.00076
      8       6.0954     -0.00000
      9       6.5927     -0.00000
     10       7.2838     -0.00000
     11       7.3463     -0.00000
     12       7.4894     -0.00000
     13       7.5614     -0.00000
     14       8.4294     -0.00000
     15       8.8045     -0.00000
     16      10.0417      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2498      1.00000
      2      -7.4553      1.00000
      3      -6.0156      1.00000
      4      -4.1347      1.00000
      5      -1.8155      1.00000
      6       0.9661      1.00000
      7       3.8984     -0.00076
      8       6.0954     -0.00000
      9       6.5927     -0.00000
     10       7.2838     -0.00000
     11       7.3463     -0.00000
     12       7.4894     -0.00000
     13       7.5614     -0.00000
     14       8.4294     -0.00000
     15       8.8045     -0.00000
     16      10.0387      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2498      1.00000
      2      -7.4553      1.00000
      3      -6.0156      1.00000
      4      -4.1347      1.00000
      5      -1.8155      1.00000
      6       0.9661      1.00000
      7       3.8984     -0.00076
      8       6.0954     -0.00000
      9       6.5927     -0.00000
     10       7.2838     -0.00000
     11       7.3463     -0.00000
     12       7.4894     -0.00000
     13       7.5614     -0.00000
     14       8.4294     -0.00000
     15       8.8045     -0.00000
     16      10.0501      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8932      1.00000
      2      -4.0933      1.00000
      3      -2.6669      1.00000
      4      -0.8095      1.00000
      5       0.1043      1.00000
      6       0.7409      1.00000
      7       1.6779      1.00000
      8       2.6053      1.00000
      9       4.1469     -0.00000
     10       4.3606     -0.00000
     11       5.0257     -0.00000
     12       5.7570     -0.00000
     13       6.5954     -0.00000
     14       7.3734     -0.00000
     15       7.4699     -0.00000
     16       8.8602      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8932      1.00000
      2      -4.0933      1.00000
      3      -2.6669      1.00000
      4      -0.8095      1.00000
      5       0.1043      1.00000
      6       0.7409      1.00000
      7       1.6779      1.00000
      8       2.6053      1.00000
      9       4.1469     -0.00000
     10       4.3606     -0.00000
     11       5.0257     -0.00000
     12       5.7570     -0.00000
     13       6.5954     -0.00000
     14       7.3734     -0.00000
     15       7.4699     -0.00000
     16       8.8471      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8932      1.00000
      2      -4.0933      1.00000
      3      -2.6669      1.00000
      4      -0.8095      1.00000
      5       0.1043      1.00000
      6       0.7409      1.00000
      7       1.6779      1.00000
      8       2.6053      1.00000
      9       4.1469     -0.00000
     10       4.3606     -0.00000
     11       5.0257     -0.00000
     12       5.7570     -0.00000
     13       6.5954     -0.00000
     14       7.3734     -0.00000
     15       7.4699     -0.00000
     16       8.8567      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8932      1.00000
      2      -4.0933      1.00000
      3      -2.6669      1.00000
      4      -0.8095      1.00000
      5       0.1043      1.00000
      6       0.7409      1.00000
      7       1.6779      1.00000
      8       2.6053      1.00000
      9       4.1469     -0.00000
     10       4.3606     -0.00000
     11       5.0257     -0.00000
     12       5.7570     -0.00000
     13       6.5954     -0.00000
     14       7.3734     -0.00000
     15       7.4699     -0.00000
     16       8.8932      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8932      1.00000
      2      -4.0933      1.00000
      3      -2.6669      1.00000
      4      -0.8095      1.00000
      5       0.1043      1.00000
      6       0.7409      1.00000
      7       1.6779      1.00000
      8       2.6053      1.00000
      9       4.1469     -0.00000
     10       4.3606     -0.00000
     11       5.0257     -0.00000
     12       5.7570     -0.00000
     13       6.5954     -0.00000
     14       7.3734     -0.00000
     15       7.4699     -0.00000
     16       8.8504      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8932      1.00000
      2      -4.0933      1.00000
      3      -2.6669      1.00000
      4      -0.8095      1.00000
      5       0.1043      1.00000
      6       0.7409      1.00000
      7       1.6779      1.00000
      8       2.6053      1.00000
      9       4.1469     -0.00000
     10       4.3606     -0.00000
     11       5.0257     -0.00000
     12       5.7570     -0.00000
     13       6.5954     -0.00000
     14       7.3734     -0.00000
     15       7.4699     -0.00000
     16       8.8730      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6972      1.00000
      2      -0.6793      1.00000
      3      -0.6609      1.00000
      4       0.0514      1.00000
      5       0.0726      1.00000
      6       0.0902      1.00000
      7       1.1516      1.00000
      8       1.1627      1.00000
      9       1.8255      1.00000
     10       2.7533      1.00004
     11       4.1691     -0.00000
     12       4.1728     -0.00000
     13       5.9123     -0.00000
     14       5.9448     -0.00000
     15       5.9478     -0.00000
     16       8.0654     -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  -0.006  -0.000
 13.763  23.487   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  15.760  -0.000   0.000
 -0.006  -0.010  -0.000   5.470   0.000  -0.000  15.768   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.760
 pseudopotential strength for first ion, spin component:           2
  8.062  13.763  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.763  23.487  -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  15.760   0.000   0.000
 -0.006  -0.010  -0.000   5.470   0.000   0.000  15.768   0.000
  0.000   0.000   0.000   0.000   5.467   0.000   0.000  15.760
 total augmentation occupancy for first ion, spin component:           1
117.602 -62.802   0.000  -0.160   0.000  -0.000  -0.011  -0.000
-62.802  33.538  -0.000   0.076  -0.000   0.000   0.007   0.000
  0.000  -0.000   2.090   0.000   0.000  -0.324  -0.000  -0.000
 -0.160   0.076   0.000   1.660  -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
 -0.011   0.007  -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     32.9227: real time     33.1788
    FORNL :  cpu time      0.3820: real time      0.3874
    FORCOR:  cpu time      1.9659: real time      1.9772
    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
 -----------------------------------------------------------------------------------------------
   0.168E-04 -.431E-05 0.180E+03   0.439E-13 0.279E-13 -.179E+03   -.168E-04 0.451E-05 -.114E+01
   0.756E-05 -.381E-05 0.874E+02   -.848E-14 -.470E-14 -.882E+02   -.946E-06 0.290E-05 0.943E+00
   -.103E-05 -.143E-05 -.787E+00   -.120E-12 -.682E-13 0.715E+00   -.242E-05 0.395E-05 0.629E-01
   0.559E-05 0.768E-05 -.881E+02   0.117E-12 0.728E-13 0.889E+02   -.337E-05 -.633E-05 -.859E+00
   0.946E-04 -.396E-04 -.178E+03   -.427E-13 -.247E-13 0.177E+03   -.102E-03 0.444E-04 0.101E+01
 -----------------------------------------------------------------------------------------------
   0.130E-03 -.440E-04 -.383E-01   -.971E-14 0.313E-14 -.284E-13   -.126E-03 0.494E-04 0.239E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000001     -0.102314
      0.00000      0.00000      2.33311         0.000007     -0.000002      0.091062
      1.42873      0.82488      4.70768        -0.000004      0.000001     -0.008351
      2.85746      1.64976      7.09444         0.000003      0.000000      0.011292
      0.00000      0.00000      9.46528        -0.000006      0.000003      0.008311
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000007     -0.013633


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.15192042 eV

  energy  without entropy=      -14.14899173  energy(sigma->0) =      -14.15094419
 
 d Force = 0.9585052E-04[ 0.916E-04, 0.100E-03]  d Energy = 0.1179901E-03-0.221E-04
 d Force = 0.1466684E+01[ 0.147E+01, 0.147E+01]  d Ewald  = 0.1466684E+01-0.203E-07


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


    POTLOK:  cpu time      1.9730: real time      1.9851


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.128E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G= 121.6050
 eigenvalue spectrum of G is121.6050


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


    WAVPRE:  cpu time      0.0061: real time      0.0551
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0227: real time      0.0228
    POTLOK:  cpu time      1.9732: real time      1.9859
    EDDIAG:  cpu time     39.5290: real time     39.8768
    CHARGE:  cpu time      0.1160: real time      0.1173
 writing wavefunctions
     LOOP+:  cpu time    503.7182: real time    508.3370


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


    POTLOK:  cpu time      0.7252: real time      0.7313
    SETDIJ:  cpu time      1.2343: real time      1.2399
    TRIAL :  cpu time     40.4010: real time     40.7500
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1157: real time      0.1170
    --------------------------------------------
      LOOP:  cpu time     42.4802: real time     42.8435

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1482771E+00  (-0.1334878E+00)
 number of electron      15.0000000 magnetization       0.0000054
 augmentation part       -0.0064363 magnetization       0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       357.10475039
  -Hartree energ DENC   =      -661.89423440
  -exchange      EXHF   =        33.17147137
  -V(xc)+E(xc)   XCENC  =       -83.60866809
  PAW double counting   =    101133.76753593  -101032.80904657
  entropy T*S    EENTRO =        -0.00045445
  eigenvalues    EBANDS =       -28.31577402
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.00363578 eV

  energy without entropy =      -14.00318133  energy(sigma->0) =      -14.00348430
  exchange ACFDT corr.  =        -0.00303391  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7300
    SETDIJ:  cpu time      1.2397: real time      1.2455
    TRIAL :  cpu time     40.8175: real time     41.1698
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1160: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time     42.8988: real time     43.2643

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5526821E-01  (-0.7990981E-01)
 number of electron      15.0000000 magnetization       0.0000110
 augmentation part       -0.0061837 magnetization       0.0000087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       357.10475039
  -Hartree energ DENC   =      -656.83450222
  -exchange      EXHF   =        33.14837255
  -V(xc)+E(xc)   XCENC  =       -83.61750202
  PAW double counting   =    100890.69195287  -100789.73285255
  entropy T*S    EENTRO =        -0.00022569
  eigenvalues    EBANDS =       -33.40005281
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.05890400 eV

  energy without entropy =      -14.05867831  energy(sigma->0) =      -14.05882877
  exchange ACFDT corr.  =        -0.00262817  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7244: real time      0.7305
    SETDIJ:  cpu time      1.2440: real time      1.2495
    TRIAL :  cpu time     40.5823: real time     40.9301
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1167: real time      0.1180
    --------------------------------------------
      LOOP:  cpu time     42.6691: real time     43.0298

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4685409E-01  (-0.2929169E-01)
 number of electron      15.0000000 magnetization       0.0000127
 augmentation part       -0.0059631 magnetization       0.0000141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       357.10475039
  -Hartree energ DENC   =      -654.04442689
  -exchange      EXHF   =        33.13125867
  -V(xc)+E(xc)   XCENC  =       -83.62402420
  PAW double counting   =    100806.92811278  -100705.96874016
  entropy T*S    EENTRO =        -0.00050456
  eigenvalues    EBANDS =       -36.21384724
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.10575809 eV

  energy without entropy =      -14.10525353  energy(sigma->0) =      -14.10558990
  exchange ACFDT corr.  =        -0.00247083  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7236: real time      0.7296
    SETDIJ:  cpu time      1.2391: real time      1.2445
    TRIAL :  cpu time     40.4840: real time     40.8365
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1161: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time     42.5646: real time     42.9298

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1968449E-01  (-0.2488146E-01)
 number of electron      15.0000000 magnetization       0.0000135
 augmentation part       -0.0058051 magnetization       0.0000149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       357.10475039
  -Hartree energ DENC   =      -655.07185784
  -exchange      EXHF   =        33.12763579
  -V(xc)+E(xc)   XCENC  =       -83.62541167
  PAW double counting   =    100875.04685181  -100774.08779310
  entropy T*S    EENTRO =        -0.00075594
  eigenvalues    EBANDS =       -35.20049764
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.12544258 eV

  energy without entropy =      -14.12468663  energy(sigma->0) =      -14.12519060
  exchange ACFDT corr.  =        -0.00265381  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7240: real time      0.7301
    SETDIJ:  cpu time      1.2434: real time      1.2488
    TRIAL :  cpu time     40.4167: real time     40.7631
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1158: real time      0.1171
    --------------------------------------------
      LOOP:  cpu time     42.5016: real time     42.8609

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1099366E-01  (-0.9703345E-02)
 number of electron      15.0000000 magnetization       0.0000095
 augmentation part       -0.0056701 magnetization       0.0000124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       357.10475039
  -Hartree energ DENC   =      -656.67732677
  -exchange      EXHF   =        33.13019049
  -V(xc)+E(xc)   XCENC  =       -83.62458713
  PAW double counting   =    101040.98353205  -100940.02510596
  entropy T*S    EENTRO =        -0.00080623
  eigenvalues    EBANDS =       -33.60851760
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.13643623 eV

  energy without entropy =      -14.13563000  energy(sigma->0) =      -14.13616749
  exchange ACFDT corr.  =        -0.00283036  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7235: real time      0.7297
    SETDIJ:  cpu time      1.2251: real time      1.2304
    TRIAL :  cpu time     40.6977: real time     41.0507
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1163: real time      0.1177
    --------------------------------------------
      LOOP:  cpu time     42.7644: real time     43.1303

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6840703E-02  (-0.4706374E-02)
 number of electron      15.0000000 magnetization       0.0000058
 augmentation part       -0.0055396 magnetization       0.0000085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       357.10475039
  -Hartree energ DENC   =      -656.75219579
  -exchange      EXHF   =        33.13242327
  -V(xc)+E(xc)   XCENC  =       -83.62403527
  PAW double counting   =    101299.68894649  -101198.73122279
  entropy T*S    EENTRO =        -0.00075615
  eigenvalues    EBANDS =       -33.54252126
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14327694 eV

  energy without entropy =      -14.14252079  energy(sigma->0) =      -14.14302489
  exchange ACFDT corr.  =        -0.00286208  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7244: real time      0.7305
    SETDIJ:  cpu time      1.2380: real time      1.2434
    TRIAL :  cpu time     40.6560: real time     41.0058
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1160: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time     42.7362: real time     43.0987

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2435044E-02  (-0.3388139E-02)
 number of electron      15.0000000 magnetization       0.0000052
 augmentation part       -0.0054050 magnetization       0.0000049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       357.10475039
  -Hartree energ DENC   =      -656.08380585
  -exchange      EXHF   =        33.13316938
  -V(xc)+E(xc)   XCENC  =       -83.62396490
  PAW double counting   =    101595.16293013  -101494.20559538
  entropy T*S    EENTRO =        -0.00076362
  eigenvalues    EBANDS =       -34.21382383
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14571198 eV

  energy without entropy =      -14.14494836  energy(sigma->0) =      -14.14545744
  exchange ACFDT corr.  =        -0.00282567  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7241: real time      0.7302
    SETDIJ:  cpu time      1.2454: real time      1.2509
    TRIAL :  cpu time     40.4241: real time     40.7755
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1161: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time     42.5116: real time     42.8758

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1760440E-02  (-0.1553776E-02)
 number of electron      15.0000000 magnetization       0.0000052
 augmentation part       -0.0052645 magnetization       0.0000029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       357.10475039
  -Hartree energ DENC   =      -655.92100177
  -exchange      EXHF   =        33.13405814
  -V(xc)+E(xc)   XCENC  =       -83.62367344
  PAW double counting   =    101899.08659750  -101798.12944413
  entropy T*S    EENTRO =        -0.00086291
  eigenvalues    EBANDS =       -34.37937973
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14747242 eV

  energy without entropy =      -14.14660951  energy(sigma->0) =      -14.14718478
  exchange ACFDT corr.  =        -0.00283209  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7238: real time      0.7297
    SETDIJ:  cpu time      1.2282: real time      1.2336
    TRIAL :  cpu time     40.3083: real time     40.6558
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1158: real time      0.1171
    --------------------------------------------
      LOOP:  cpu time     42.3779: real time     42.7379

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1235380E-02  (-0.1025688E-02)
 number of electron      15.0000000 magnetization       0.0000061
 augmentation part       -0.0051267 magnetization       0.0000021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       357.10475039
  -Hartree energ DENC   =      -656.27437106
  -exchange      EXHF   =        33.13526963
  -V(xc)+E(xc)   XCENC  =       -83.62319196
  PAW double counting   =    102205.90098974  -102104.94383990
  entropy T*S    EENTRO =        -0.00095616
  eigenvalues    EBANDS =       -34.02883597
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14870780 eV

  energy without entropy =      -14.14775164  energy(sigma->0) =      -14.14838908
  exchange ACFDT corr.  =        -0.00289947  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7241: real time      0.7303
    SETDIJ:  cpu time      1.2450: real time      1.2505
    TRIAL :  cpu time     40.4021: real time     40.7534
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1165: real time      0.1177
    --------------------------------------------
      LOOP:  cpu time     42.4898: real time     42.8541

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5831379E-03  (-0.6842597E-03)
 number of electron      15.0000000 magnetization       0.0000081
 augmentation part       -0.0049996 magnetization       0.0000023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       357.10475039
  -Hartree energ DENC   =      -656.52845541
  -exchange      EXHF   =        33.13553386
  -V(xc)+E(xc)   XCENC  =       -83.62305475
  PAW double counting   =    102490.49487528  -102389.53772572
  entropy T*S    EENTRO =        -0.00098951
  eigenvalues    EBANDS =       -33.77564268
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14929094 eV

  energy without entropy =      -14.14830142  energy(sigma->0) =      -14.14896110
  exchange ACFDT corr.  =        -0.00296217  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7295
    SETDIJ:  cpu time      1.2431: real time      1.2484
    TRIAL :  cpu time     40.3450: real time     40.6919
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1162: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time     42.4294: real time     42.7890

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4629834E-03  (-0.2762713E-03)
 number of electron      15.0000000 magnetization       0.0000098
 augmentation part       -0.0048883 magnetization       0.0000030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       357.10475039
  -Hartree energ DENC   =      -656.43521267
  -exchange      EXHF   =        33.13467869
  -V(xc)+E(xc)   XCENC  =       -83.62334657
  PAW double counting   =    102739.78836245  -102638.83112453
  entropy T*S    EENTRO =        -0.00100494
  eigenvalues    EBANDS =       -33.86825642
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14975392 eV

  energy without entropy =      -14.14874898  energy(sigma->0) =      -14.14941894
  exchange ACFDT corr.  =        -0.00298488  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7244: real time      0.7304
    SETDIJ:  cpu time      1.2444: real time      1.2500
    TRIAL :  cpu time     40.3771: real time     40.7292
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1165: real time      0.1178
    --------------------------------------------
      LOOP:  cpu time     42.4642: real time     42.8292

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2013595E-03  (-0.1660460E-03)
 number of electron      15.0000000 magnetization       0.0000108
 augmentation part       -0.0047928 magnetization       0.0000038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       357.10475039
  -Hartree energ DENC   =      -656.23249602
  -exchange      EXHF   =        33.13378878
  -V(xc)+E(xc)   XCENC  =       -83.62368406
  PAW double counting   =    102958.53459390  -102857.57734934
  entropy T*S    EENTRO =        -0.00103551
  eigenvalues    EBANDS =       -34.06993824
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14995528 eV

  energy without entropy =      -14.14891977  energy(sigma->0) =      -14.14961011
  exchange ACFDT corr.  =        -0.00299480  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  13)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7294
    SETDIJ:  cpu time      1.2429: real time      1.2482
    TRIAL :  cpu time     40.4983: real time     40.8463
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1157: real time      0.1170
    --------------------------------------------
      LOOP:  cpu time     42.5822: real time     42.9427

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9533201E-04  (-0.9370217E-04)
 number of electron      15.0000000 magnetization       0.0000117
 augmentation part       -0.0047119 magnetization       0.0000044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       357.10475039
  -Hartree energ DENC   =      -656.17754759
  -exchange      EXHF   =        33.13353193
  -V(xc)+E(xc)   XCENC  =       -83.62380168
  PAW double counting   =    103151.49635183  -103050.53918625
  entropy T*S    EENTRO =        -0.00107358
  eigenvalues    EBANDS =       -34.12449797
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15005061 eV

  energy without entropy =      -14.14897703  energy(sigma->0) =      -14.14969275
  exchange ACFDT corr.  =        -0.00301514  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7238: real time      0.7299
    SETDIJ:  cpu time      1.2458: real time      1.2510
    TRIAL :  cpu time     40.4792: real time     40.8268
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1159: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time     42.5665: real time     42.9268

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6693954E-04  (-0.3691293E-04)
 number of electron      15.0000000 magnetization       0.0000122
 augmentation part       -0.0046434 magnetization       0.0000043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       357.10475039
  -Hartree energ DENC   =      -656.25623352
  -exchange      EXHF   =        33.13372135
  -V(xc)+E(xc)   XCENC  =       -83.62375307
  PAW double counting   =    103319.32075206  -103218.36371497
  entropy T*S    EENTRO =        -0.00110716
  eigenvalues    EBANDS =       -34.04595045
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15011755 eV

  energy without entropy =      -14.14901039  energy(sigma->0) =      -14.14974850
  exchange ACFDT corr.  =        -0.00304158  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  15)  ---------------------------------------


    POTLOK:  cpu time      0.7242: real time      0.7304
    SETDIJ:  cpu time      1.2448: real time      1.2501
    TRIAL :  cpu time     40.3453: real time     40.6942
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1168: real time      0.1181
    --------------------------------------------
      LOOP:  cpu time     42.4328: real time     42.7946

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2628408E-04  (-0.3218974E-04)
 number of electron      15.0000000 magnetization       0.0000126
 augmentation part       -0.0045857 magnetization       0.0000039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       357.10475039
  -Hartree energ DENC   =      -656.31927891
  -exchange      EXHF   =        33.13392769
  -V(xc)+E(xc)   XCENC  =       -83.62370115
  PAW double counting   =    103463.63700153  -103362.68006706
  entropy T*S    EENTRO =        -0.00113137
  eigenvalues    EBANDS =       -33.98305340
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15014384 eV

  energy without entropy =      -14.14901247  energy(sigma->0) =      -14.14976671
  exchange ACFDT corr.  =        -0.00306492  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  16)  ---------------------------------------


    POTLOK:  cpu time      0.7242: real time      0.7304
    SETDIJ:  cpu time      1.2447: real time      1.2501
    TRIAL :  cpu time     40.2843: real time     40.6292
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1159: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time     42.3709: real time     42.7286

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2229690E-04  (-0.1832458E-04)
 number of electron      15.0000000 magnetization       0.0000130
 augmentation part       -0.0045365 magnetization       0.0000033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       357.10475039
  -Hartree energ DENC   =      -656.30983848
  -exchange      EXHF   =        33.13394625
  -V(xc)+E(xc)   XCENC  =       -83.62371925
  PAW double counting   =    103585.59386073  -103484.63698673
  entropy T*S    EENTRO =        -0.00114914
  eigenvalues    EBANDS =       -33.99243191
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15016613 eV

  energy without entropy =      -14.14901699  energy(sigma->0) =      -14.14978309
  exchange ACFDT corr.  =        -0.00308149  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  17)  ---------------------------------------


    POTLOK:  cpu time      0.7245: real time      0.7307
    SETDIJ:  cpu time      1.2433: real time      1.2487
    TRIAL :  cpu time     40.6047: real time     40.9578
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1159: real time      0.1171
    --------------------------------------------
      LOOP:  cpu time     42.6902: real time     43.0562

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1499403E-04  (-0.1186657E-04)
 number of electron      15.0000000 magnetization       0.0000133
 augmentation part       -0.0044933 magnetization       0.0000027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       357.10475039
  -Hartree energ DENC   =      -656.27806161
  -exchange      EXHF   =        33.13385395
  -V(xc)+E(xc)   XCENC  =       -83.62376878
  PAW double counting   =    103688.85229480  -103587.89546627
  entropy T*S    EENTRO =        -0.00116771
  eigenvalues    EBANDS =       -34.02401872
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15018113 eV

  energy without entropy =      -14.14901342  energy(sigma->0) =      -14.14979189
  exchange ACFDT corr.  =        -0.00309382  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  18)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7298
    SETDIJ:  cpu time      1.2426: real time      1.2480
    TRIAL :  cpu time     40.0931: real time     40.4385
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1166: real time      0.1179
    --------------------------------------------
      LOOP:  cpu time     42.1780: real time     42.5363

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9491458E-05  (-0.1007023E-04)
 number of electron      15.0000000 magnetization       0.0000136
 augmentation part       -0.0044548 magnetization       0.0000023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       357.10475039
  -Hartree energ DENC   =      -656.27081524
  -exchange      EXHF   =        33.13379028
  -V(xc)+E(xc)   XCENC  =       -83.62379833
  PAW double counting   =    103778.79211011  -103677.83530205
  entropy T*S    EENTRO =        -0.00118763
  eigenvalues    EBANDS =       -34.03114231
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15019062 eV

  energy without entropy =      -14.14900299  energy(sigma->0) =      -14.14979474
  exchange ACFDT corr.  =        -0.00310676  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  19)  ---------------------------------------


    POTLOK:  cpu time      0.7243: real time      0.7305
    SETDIJ:  cpu time      1.2426: real time      1.2481
    TRIAL :  cpu time     40.0860: real time     40.4355
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.1353: real time     40.4817
    CHARGE:  cpu time      0.1159: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time     82.3059: real time     83.0148

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8097006E-05  (-0.6463055E-05)
 number of electron      15.0000000 magnetization       0.0000138
 augmentation part       -0.0044205 magnetization       0.0000021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       357.10475039
  -Hartree energ DENC   =      -656.28362807
  -exchange      EXHF   =        33.13374595
  -V(xc)+E(xc)   XCENC  =       -83.62380703
  PAW double counting   =    103858.78457783  -103757.82782386
  entropy T*S    EENTRO =        -0.00120453
  eigenvalues    EBANDS =       -34.01823680
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15019871 eV

  energy without entropy =      -14.14899419  energy(sigma->0) =      -14.14979721
  exchange ACFDT corr.  =        -0.00312059  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.2057


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7319       2 -69.8177       3 -69.5550       4 -69.8722       5 -69.7889
 
 
 
 E-fermi :   3.3548     XC(G=0):  -5.1421     alpha+bet : -8.9779

 Fermi energy:         3.3547526169

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6644      1.00000
      2      -9.9036      1.00000
      3      -8.4851      1.00000
      4      -6.6595      1.00000
      5      -4.4148      1.00000
      6      -1.5389      1.00000
      7       1.4590      1.00000
      8       4.5255     -0.00000
      9       5.3223     -0.00000
     10       7.8791     -0.00000
     11       7.9044     -0.00000
     12      11.8654      0.00000
     13      12.1118      0.00000
     14      16.2594      0.00000
     15      16.2794      0.00000
     16      16.3008      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8301      1.00000
      2      -9.0670      1.00000
      3      -7.6464      1.00000
      4      -5.8093      1.00000
      5      -3.5532      1.00000
      6      -0.6919      1.00000
      7       2.3094      1.00000
      8       5.2474     -0.00000
      9       6.0172     -0.00000
     10       8.4559     -0.00000
     11       8.5661     -0.00000
     12       9.8745      0.00000
     13      10.3645      0.00000
     14      11.4819      0.00000
     15      12.4623      0.00000
     16      12.7714      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8301      1.00000
      2      -9.0670      1.00000
      3      -7.6464      1.00000
      4      -5.8093      1.00000
      5      -3.5532      1.00000
      6      -0.6919      1.00000
      7       2.3094      1.00000
      8       5.2474     -0.00000
      9       6.0172     -0.00000
     10       8.4559     -0.00000
     11       8.5661     -0.00000
     12       9.8745      0.00000
     13      10.3645      0.00000
     14      11.4819      0.00000
     15      12.4637      0.00000
     16      12.7714      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8301      1.00000
      2      -9.0670      1.00000
      3      -7.6464      1.00000
      4      -5.8093      1.00000
      5      -3.5532      1.00000
      6      -0.6919      1.00000
      7       2.3094      1.00000
      8       5.2474     -0.00000
      9       6.0172     -0.00000
     10       8.4559     -0.00000
     11       8.5661     -0.00000
     12       9.8745      0.00000
     13      10.3645      0.00000
     14      11.4819      0.00000
     15      12.4627      0.00000
     16      12.7728      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3234      1.00000
      2      -6.5513      1.00000
      3      -5.1277      1.00000
      4      -3.2631      1.00000
      5      -1.0184      1.00000
      6       1.6735      1.00000
      7       2.7143      1.00003
      8       3.6128     -0.03482
      9       4.8407     -0.00000
     10       5.0489     -0.00000
     11       6.6280     -0.00000
     12       7.5626     -0.00000
     13       8.1253     -0.00000
     14       8.6265     -0.00000
     15      10.4785      0.00000
     16      10.7582      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3234      1.00000
      2      -6.5513      1.00000
      3      -5.1277      1.00000
      4      -3.2631      1.00000
      5      -1.0184      1.00000
      6       1.6735      1.00000
      7       2.7143      1.00003
      8       3.6127     -0.03482
      9       4.8407     -0.00000
     10       5.0489     -0.00000
     11       6.6280     -0.00000
     12       7.5626     -0.00000
     13       8.1253     -0.00000
     14       8.6264     -0.00000
     15      10.4784      0.00000
     16      10.7569      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3234      1.00000
      2      -6.5513      1.00000
      3      -5.1277      1.00000
      4      -3.2631      1.00000
      5      -1.0184      1.00000
      6       1.6735      1.00000
      7       2.7143      1.00003
      8       3.6127     -0.03482
      9       4.8407     -0.00000
     10       5.0489     -0.00000
     11       6.6280     -0.00000
     12       7.5626     -0.00000
     13       8.1253     -0.00000
     14       8.6264     -0.00000
     15      10.4792      0.00000
     16      10.7585      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.1399      1.00000
      2      -3.1240      1.00000
      3      -2.3681      1.00000
      4      -2.3275      1.00000
      5      -1.1759      1.00000
      6      -0.7939      1.00000
      7       0.7553      1.00000
      8       1.4722      1.00000
      9       3.2657      0.83904
     10       3.4204      0.23260
     11       5.7376     -0.00000
     12       6.0507     -0.00000
     13       8.2396     -0.00000
     14       8.7819     -0.00000
     15      10.4925      0.00000
     16      10.5652      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1399      1.00000
      2      -3.1240      1.00000
      3      -2.3681      1.00000
      4      -2.3275      1.00000
      5      -1.1759      1.00000
      6      -0.7939      1.00000
      7       0.7553      1.00000
      8       1.4722      1.00000
      9       3.2656      0.83929
     10       3.4205      0.23246
     11       5.7375     -0.00000
     12       6.0507     -0.00000
     13       8.2396     -0.00000
     14       8.7819     -0.00000
     15      10.4927      0.00000
     16      10.5652      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1399      1.00000
      2      -3.1240      1.00000
      3      -2.3681      1.00000
      4      -2.3275      1.00000
      5      -1.1759      1.00000
      6      -0.7939      1.00000
      7       0.7554      1.00000
      8       1.4722      1.00000
      9       3.2656      0.83935
     10       3.4205      0.23237
     11       5.7375     -0.00000
     12       6.0507     -0.00000
     13       8.2396     -0.00000
     14       8.7819     -0.00000
     15      10.4925      0.00000
     16      10.5651      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.1594      1.00000
      2      -7.3916      1.00000
      3      -5.9680      1.00000
      4      -4.1086      1.00000
      5      -1.8468      1.00000
      6       0.9773      1.00000
      7       3.8567     -0.00109
      8       6.1241     -0.00000
      9       6.6553     -0.00000
     10       7.3365     -0.00000
     11       7.3672     -0.00000
     12       7.5382     -0.00000
     13       7.5395     -0.00000
     14       8.4739     -0.00000
     15       8.8452      0.00000
     16      10.0377      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1594      1.00000
      2      -7.3916      1.00000
      3      -5.9680      1.00000
      4      -4.1086      1.00000
      5      -1.8468      1.00000
      6       0.9773      1.00000
      7       3.8567     -0.00110
      8       6.1241     -0.00000
      9       6.6553     -0.00000
     10       7.3365     -0.00000
     11       7.3672     -0.00000
     12       7.5382     -0.00000
     13       7.5395     -0.00000
     14       8.4740     -0.00000
     15       8.8452      0.00000
     16      10.0330      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.1594      1.00000
      2      -7.3916      1.00000
      3      -5.9680      1.00000
      4      -4.1086      1.00000
      5      -1.8468      1.00000
      6       0.9773      1.00000
      7       3.8567     -0.00110
      8       6.1241     -0.00000
      9       6.6553     -0.00000
     10       7.3365     -0.00000
     11       7.3672     -0.00000
     12       7.5383     -0.00000
     13       7.5395     -0.00000
     14       8.4740     -0.00000
     15       8.8452      0.00000
     16      10.0276      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8026      1.00000
      2      -4.0284      1.00000
      3      -2.6184      1.00000
      4      -0.7797      1.00000
      5       0.1926      1.00000
      6       0.7886      1.00000
      7       1.6799      1.00000
      8       2.6367      1.00000
      9       4.1738     -0.00000
     10       4.3808     -0.00000
     11       5.0983     -0.00000
     12       5.7962     -0.00000
     13       6.5900     -0.00000
     14       7.3340     -0.00000
     15       7.4798     -0.00000
     16       8.8722      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8026      1.00000
      2      -4.0284      1.00000
      3      -2.6184      1.00000
      4      -0.7797      1.00000
      5       0.1926      1.00000
      6       0.7886      1.00000
      7       1.6799      1.00000
      8       2.6366      1.00000
      9       4.1738     -0.00000
     10       4.3808     -0.00000
     11       5.0983     -0.00000
     12       5.7962     -0.00000
     13       6.5900     -0.00000
     14       7.3340     -0.00000
     15       7.4798     -0.00000
     16       8.8689      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8026      1.00000
      2      -4.0284      1.00000
      3      -2.6184      1.00000
      4      -0.7797      1.00000
      5       0.1926      1.00000
      6       0.7886      1.00000
      7       1.6799      1.00000
      8       2.6366      1.00000
      9       4.1738     -0.00000
     10       4.3808     -0.00000
     11       5.0983     -0.00000
     12       5.7962     -0.00000
     13       6.5900     -0.00000
     14       7.3340     -0.00000
     15       7.4798     -0.00000
     16       8.9413      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8026      1.00000
      2      -4.0284      1.00000
      3      -2.6184      1.00000
      4      -0.7797      1.00000
      5       0.1926      1.00000
      6       0.7886      1.00000
      7       1.6799      1.00000
      8       2.6367      1.00000
      9       4.1739     -0.00000
     10       4.3808     -0.00000
     11       5.0983     -0.00000
     12       5.7962     -0.00000
     13       6.5900     -0.00000
     14       7.3340     -0.00000
     15       7.4798     -0.00000
     16       8.8438      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8026      1.00000
      2      -4.0284      1.00000
      3      -2.6184      1.00000
      4      -0.7797      1.00000
      5       0.1926      1.00000
      6       0.7886      1.00000
      7       1.6799      1.00000
      8       2.6366      1.00000
      9       4.1738     -0.00000
     10       4.3808     -0.00000
     11       5.0983     -0.00000
     12       5.7962     -0.00000
     13       6.5900     -0.00000
     14       7.3340     -0.00000
     15       7.4798     -0.00000
     16       8.9460      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8026      1.00000
      2      -4.0284      1.00000
      3      -2.6184      1.00000
      4      -0.7797      1.00000
      5       0.1926      1.00000
      6       0.7886      1.00000
      7       1.6799      1.00000
      8       2.6366      1.00000
      9       4.1738     -0.00000
     10       4.3808     -0.00000
     11       5.0983     -0.00000
     12       5.7962     -0.00000
     13       6.5900     -0.00000
     14       7.3340     -0.00000
     15       7.4798     -0.00000
     16       8.9533      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6106      1.00000
      2      -0.5867      1.00000
      3      -0.5715      1.00000
      4       0.1222      1.00000
      5       0.1290      1.00000
      6       0.1588      1.00000
      7       1.1956      1.00000
      8       1.2319      1.00000
      9       1.8614      1.00000
     10       2.7813      1.00019
     11       4.1872     -0.00000
     12       4.1897     -0.00000
     13       5.8662     -0.00000
     14       5.9046     -0.00000
     15       5.9332     -0.00000
     16       8.0746     -0.00000
 Fermi energy:         3.3547526169

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6644      1.00000
      2      -9.9036      1.00000
      3      -8.4851      1.00000
      4      -6.6595      1.00000
      5      -4.4148      1.00000
      6      -1.5389      1.00000
      7       1.4590      1.00000
      8       4.5255     -0.00000
      9       5.3223     -0.00000
     10       7.8791     -0.00000
     11       7.9044     -0.00000
     12      11.8655      0.00000
     13      12.1118      0.00000
     14      16.2595      0.00000
     15      16.2718      0.00000
     16      16.3155      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8301      1.00000
      2      -9.0670      1.00000
      3      -7.6464      1.00000
      4      -5.8093      1.00000
      5      -3.5532      1.00000
      6      -0.6919      1.00000
      7       2.3094      1.00000
      8       5.2474     -0.00000
      9       6.0172     -0.00000
     10       8.4559     -0.00000
     11       8.5661     -0.00000
     12       9.8745      0.00000
     13      10.3645      0.00000
     14      11.4819      0.00000
     15      12.4633      0.00000
     16      12.7732      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8301      1.00000
      2      -9.0670      1.00000
      3      -7.6464      1.00000
      4      -5.8093      1.00000
      5      -3.5532      1.00000
      6      -0.6919      1.00000
      7       2.3094      1.00000
      8       5.2474     -0.00000
      9       6.0172     -0.00000
     10       8.4559     -0.00000
     11       8.5661     -0.00000
     12       9.8745      0.00000
     13      10.3645      0.00000
     14      11.4819      0.00000
     15      12.4622      0.00000
     16      12.7742      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8301      1.00000
      2      -9.0670      1.00000
      3      -7.6464      1.00000
      4      -5.8093      1.00000
      5      -3.5532      1.00000
      6      -0.6919      1.00000
      7       2.3094      1.00000
      8       5.2474     -0.00000
      9       6.0172     -0.00000
     10       8.4559     -0.00000
     11       8.5661     -0.00000
     12       9.8745      0.00000
     13      10.3645      0.00000
     14      11.4819      0.00000
     15      12.4631      0.00000
     16      12.7701      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3234      1.00000
      2      -6.5513      1.00000
      3      -5.1277      1.00000
      4      -3.2631      1.00000
      5      -1.0183      1.00000
      6       1.6735      1.00000
      7       2.7143      1.00003
      8       3.6128     -0.03482
      9       4.8407     -0.00000
     10       5.0489     -0.00000
     11       6.6280     -0.00000
     12       7.5626     -0.00000
     13       8.1253     -0.00000
     14       8.6265     -0.00000
     15      10.4787      0.00000
     16      10.7591      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3234      1.00000
      2      -6.5513      1.00000
      3      -5.1277      1.00000
      4      -3.2631      1.00000
      5      -1.0183      1.00000
      6       1.6735      1.00000
      7       2.7143      1.00003
      8       3.6128     -0.03481
      9       4.8407     -0.00000
     10       5.0489     -0.00000
     11       6.6280     -0.00000
     12       7.5626     -0.00000
     13       8.1253     -0.00000
     14       8.6265     -0.00000
     15      10.4787      0.00000
     16      10.7564      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3234      1.00000
      2      -6.5513      1.00000
      3      -5.1277      1.00000
      4      -3.2631      1.00000
      5      -1.0183      1.00000
      6       1.6735      1.00000
      7       2.7143      1.00003
      8       3.6128     -0.03481
      9       4.8407     -0.00000
     10       5.0489     -0.00000
     11       6.6280     -0.00000
     12       7.5626     -0.00000
     13       8.1253     -0.00000
     14       8.6265     -0.00000
     15      10.4791      0.00000
     16      10.7568      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.1399      1.00000
      2      -3.1240      1.00000
      3      -2.3681      1.00000
      4      -2.3275      1.00000
      5      -1.1759      1.00000
      6      -0.7939      1.00000
      7       0.7554      1.00000
      8       1.4722      1.00000
      9       3.2656      0.83935
     10       3.4205      0.23216
     11       5.7375     -0.00000
     12       6.0507     -0.00000
     13       8.2396     -0.00000
     14       8.7819     -0.00000
     15      10.4925      0.00000
     16      10.5650      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1399      1.00000
      2      -3.1240      1.00000
      3      -2.3681      1.00000
      4      -2.3275      1.00000
      5      -1.1759      1.00000
      6      -0.7939      1.00000
      7       0.7553      1.00000
      8       1.4722      1.00000
      9       3.2657      0.83919
     10       3.4205      0.23236
     11       5.7375     -0.00000
     12       6.0507     -0.00000
     13       8.2396     -0.00000
     14       8.7819     -0.00000
     15      10.4925      0.00000
     16      10.5651      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1399      1.00000
      2      -3.1240      1.00000
      3      -2.3681      1.00000
      4      -2.3275      1.00000
      5      -1.1759      1.00000
      6      -0.7939      1.00000
      7       0.7553      1.00000
      8       1.4722      1.00000
      9       3.2657      0.83910
     10       3.4205      0.23246
     11       5.7376     -0.00000
     12       6.0507     -0.00000
     13       8.2396     -0.00000
     14       8.7819     -0.00000
     15      10.4925      0.00000
     16      10.5651      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.1594      1.00000
      2      -7.3915      1.00000
      3      -5.9680      1.00000
      4      -4.1086      1.00000
      5      -1.8468      1.00000
      6       0.9773      1.00000
      7       3.8567     -0.00110
      8       6.1241     -0.00000
      9       6.6553     -0.00000
     10       7.3365     -0.00000
     11       7.3672     -0.00000
     12       7.5383     -0.00000
     13       7.5395     -0.00000
     14       8.4740     -0.00000
     15       8.8452      0.00000
     16      10.0134      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1594      1.00000
      2      -7.3915      1.00000
      3      -5.9680      1.00000
      4      -4.1086      1.00000
      5      -1.8468      1.00000
      6       0.9773      1.00000
      7       3.8567     -0.00110
      8       6.1241     -0.00000
      9       6.6553     -0.00000
     10       7.3365     -0.00000
     11       7.3672     -0.00000
     12       7.5383     -0.00000
     13       7.5395     -0.00000
     14       8.4740     -0.00000
     15       8.8452      0.00000
     16      10.0120      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.1594      1.00000
      2      -7.3915      1.00000
      3      -5.9680      1.00000
      4      -4.1086      1.00000
      5      -1.8468      1.00000
      6       0.9773      1.00000
      7       3.8567     -0.00109
      8       6.1241     -0.00000
      9       6.6553     -0.00000
     10       7.3365     -0.00000
     11       7.3672     -0.00000
     12       7.5383     -0.00000
     13       7.5395     -0.00000
     14       8.4740     -0.00000
     15       8.8452      0.00000
     16      10.0273      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8026      1.00000
      2      -4.0284      1.00000
      3      -2.6184      1.00000
      4      -0.7797      1.00000
      5       0.1926      1.00000
      6       0.7886      1.00000
      7       1.6799      1.00000
      8       2.6367      1.00000
      9       4.1738     -0.00000
     10       4.3808     -0.00000
     11       5.0983     -0.00000
     12       5.7962     -0.00000
     13       6.5900     -0.00000
     14       7.3340     -0.00000
     15       7.4798     -0.00000
     16       8.8581      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8026      1.00000
      2      -4.0284      1.00000
      3      -2.6184      1.00000
      4      -0.7797      1.00000
      5       0.1926      1.00000
      6       0.7886      1.00000
      7       1.6799      1.00000
      8       2.6367      1.00000
      9       4.1738     -0.00000
     10       4.3808     -0.00000
     11       5.0983     -0.00000
     12       5.7962     -0.00000
     13       6.5900     -0.00000
     14       7.3340     -0.00000
     15       7.4798     -0.00000
     16       8.8467      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8026      1.00000
      2      -4.0284      1.00000
      3      -2.6184      1.00000
      4      -0.7797      1.00000
      5       0.1926      1.00000
      6       0.7886      1.00000
      7       1.6799      1.00000
      8       2.6367      1.00000
      9       4.1738     -0.00000
     10       4.3808     -0.00000
     11       5.0983     -0.00000
     12       5.7962     -0.00000
     13       6.5900     -0.00000
     14       7.3340     -0.00000
     15       7.4798     -0.00000
     16       8.8509      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8026      1.00000
      2      -4.0284      1.00000
      3      -2.6184      1.00000
      4      -0.7797      1.00000
      5       0.1926      1.00000
      6       0.7886      1.00000
      7       1.6799      1.00000
      8       2.6367      1.00000
      9       4.1738     -0.00000
     10       4.3808     -0.00000
     11       5.0983     -0.00000
     12       5.7962     -0.00000
     13       6.5900     -0.00000
     14       7.3340     -0.00000
     15       7.4798     -0.00000
     16       8.8884      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8026      1.00000
      2      -4.0284      1.00000
      3      -2.6184      1.00000
      4      -0.7797      1.00000
      5       0.1926      1.00000
      6       0.7886      1.00000
      7       1.6799      1.00000
      8       2.6367      1.00000
      9       4.1738     -0.00000
     10       4.3808     -0.00000
     11       5.0983     -0.00000
     12       5.7962     -0.00000
     13       6.5900     -0.00000
     14       7.3340     -0.00000
     15       7.4798     -0.00000
     16       8.8475      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8026      1.00000
      2      -4.0284      1.00000
      3      -2.6184      1.00000
      4      -0.7797      1.00000
      5       0.1926      1.00000
      6       0.7886      1.00000
      7       1.6799      1.00000
      8       2.6367      1.00000
      9       4.1738     -0.00000
     10       4.3808     -0.00000
     11       5.0983     -0.00000
     12       5.7962     -0.00000
     13       6.5900     -0.00000
     14       7.3340     -0.00000
     15       7.4798     -0.00000
     16       8.8637      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6106      1.00000
      2      -0.5867      1.00000
      3      -0.5715      1.00000
      4       0.1222      1.00000
      5       0.1290      1.00000
      6       0.1588      1.00000
      7       1.1956      1.00000
      8       1.2319      1.00000
      9       1.8614      1.00000
     10       2.7813      1.00019
     11       4.1872     -0.00000
     12       4.1896     -0.00000
     13       5.8662     -0.00000
     14       5.9047     -0.00000
     15       5.9332     -0.00000
     16       8.0662     -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  23.484   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
  8.061  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
117.844 -62.930   0.000  -0.172   0.000  -0.000  -0.009  -0.000
-62.930  33.606  -0.000   0.083  -0.000   0.000   0.006   0.000
  0.000  -0.000   2.094   0.000   0.000  -0.325  -0.000  -0.000
 -0.172   0.083   0.000   1.646  -0.000  -0.000  -0.253   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
 -0.009   0.006  -0.000  -0.253   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
  0.002  -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     32.8064: real time     33.0568
    FORNL :  cpu time      0.3832: real time      0.3886
    FORCOR:  cpu time      1.9670: 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
 -----------------------------------------------------------------------------------------------
   0.579E-04 -.192E-04 0.178E+03   0.437E-13 0.276E-13 -.177E+03   -.658E-04 0.222E-04 -.112E+01
   0.218E-04 -.589E-05 0.859E+02   -.563E-14 -.318E-14 -.867E+02   -.144E-04 0.658E-05 0.967E+00
   -.127E-04 0.112E-04 -.189E+01   -.112E-12 -.630E-13 0.173E+01   0.626E-05 -.717E-05 0.187E+00
   0.999E-05 -.159E-04 -.868E+02   0.105E-12 0.660E-13 0.877E+02   0.357E-05 0.184E-04 -.931E+00
   0.132E-03 -.384E-04 -.175E+03   -.401E-13 -.243E-13 0.174E+03   -.139E-03 0.492E-04 0.905E+00
 -----------------------------------------------------------------------------------------------
   0.219E-03 -.726E-04 -.198E-01   -.971E-14 0.313E-14 -.568E-13   -.209E-03 0.892E-04 0.770E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000008     -0.000001     -0.072738
      0.00000      0.00000      2.33311         0.000008     -0.000003      0.128178
      1.42873      0.82488      4.71524        -0.000008     -0.000000      0.025588
      2.85746      1.64976      7.14149         0.000013     -0.000002     -0.015409
      0.00000      0.00000      9.53879        -0.000005      0.000006     -0.065619
 -----------------------------------------------------------------------------------
    total drift:                                0.000004      0.000020     -0.011213


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.15019871 eV

  energy  without entropy=      -14.14899419  energy(sigma->0) =      -14.14979721
 
 d Force =-0.2138040E-02[-0.536E-02, 0.108E-02]  d Energy =-0.1721704E-02-0.416E-03
 d Force = 0.1708180E+02[ 0.170E+02, 0.172E+02]  d Ewald  = 0.1708183E+02-0.320E-04


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


    POTLOK:  cpu time      1.9733: real time      1.9848


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.251E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  18.1940
 eigenvalue spectrum of G is 18.1940


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


    WAVPRE:  cpu time      0.0061: real time      0.0561
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0227: real time      0.0228
    POTLOK:  cpu time      1.9733: real time      1.9849
    EDDIAG:  cpu time     40.0251: real time     40.3712
    CHARGE:  cpu time      0.1156: real time      0.1169
 writing wavefunctions
     LOOP+:  cpu time    927.5376: real time    935.7419


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


    POTLOK:  cpu time      0.7287: real time      0.7348
    SETDIJ:  cpu time      1.2363: real time      1.2417
    TRIAL :  cpu time     40.1988: real time     40.5510
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1158: real time      0.1171
    --------------------------------------------
      LOOP:  cpu time     42.2834: real time     42.6496

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8605179E-01  (-0.5112718E-01)
 number of electron      15.0000000 magnetization       0.0000124
 augmentation part       -0.0054143 magnetization       0.0000026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       371.37694051
  -Hartree energ DENC   =      -666.33078934
  -exchange      EXHF   =        33.17303869
  -V(xc)+E(xc)   XCENC  =       -83.60943240
  PAW double counting   =    102191.04555074  -102090.09131247
  entropy T*S    EENTRO =        -0.00270244
  eigenvalues    EBANDS =       -38.20732667
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.06413883 eV

  energy without entropy =      -14.06143639  energy(sigma->0) =      -14.06323802
  exchange ACFDT corr.  =        -0.00375083  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7235: real time      0.7295
    SETDIJ:  cpu time      1.2370: real time      1.2424
    TRIAL :  cpu time     40.3420: real time     40.6930
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1147: real time      0.1160
    --------------------------------------------
      LOOP:  cpu time     42.4189: real time     42.7826

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3209404E-01  (-0.3467201E-01)
 number of electron      15.0000000 magnetization       0.0000088
 augmentation part       -0.0052554 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       371.37694051
  -Hartree energ DENC   =      -669.56012610
  -exchange      EXHF   =        33.18872253
  -V(xc)+E(xc)   XCENC  =       -83.60376354
  PAW double counting   =    102161.43747695  -102060.48369170
  entropy T*S    EENTRO =        -0.00304285
  eigenvalues    EBANDS =       -35.03047334
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.09623287 eV

  energy without entropy =      -14.09319002  energy(sigma->0) =      -14.09521859
  exchange ACFDT corr.  =        -0.00410540  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7248: real time      0.7309
    SETDIJ:  cpu time      1.2467: real time      1.2521
    TRIAL :  cpu time     40.4242: real time     40.7743
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1145: real time      0.1158
    --------------------------------------------
      LOOP:  cpu time     42.5119: real time     42.8748

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2492337E-01  (-0.1892486E-01)
 number of electron      15.0000000 magnetization       0.0000077
 augmentation part       -0.0050716 magnetization      -0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       371.37694051
  -Hartree energ DENC   =      -671.31032262
  -exchange      EXHF   =        33.20113375
  -V(xc)+E(xc)   XCENC  =       -83.59927152
  PAW double counting   =    102148.87169055  -102047.91806468
  entropy T*S    EENTRO =        -0.00306884
  eigenvalues    EBANDS =       -33.32160363
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.12115624 eV

  energy without entropy =      -14.11808741  energy(sigma->0) =      -14.12013330
  exchange ACFDT corr.  =        -0.00433245  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7241: real time      0.7301
    SETDIJ:  cpu time      1.2431: real time      1.2488
    TRIAL :  cpu time     40.3288: real time     40.6805
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1149: real time      0.1162
    --------------------------------------------
      LOOP:  cpu time     42.4132: real time     42.7780

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1409488E-01  (-0.1163478E-01)
 number of electron      15.0000000 magnetization       0.0000108
 augmentation part       -0.0048881 magnetization      -0.0000028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       371.37694051
  -Hartree energ DENC   =      -670.80816774
  -exchange      EXHF   =        33.20519437
  -V(xc)+E(xc)   XCENC  =       -83.59789571
  PAW double counting   =    102194.67725828  -102093.72340525
  entropy T*S    EENTRO =        -0.00297419
  eigenvalues    EBANDS =       -33.84349101
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.13525112 eV

  energy without entropy =      -14.13227693  energy(sigma->0) =      -14.13425972
  exchange ACFDT corr.  =        -0.00433875  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7247: real time      0.7309
    SETDIJ:  cpu time      1.2447: real time      1.2504
    TRIAL :  cpu time     40.4400: real time     40.7925
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1159: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time     42.5270: real time     42.8927

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7393718E-02  (-0.5528092E-02)
 number of electron      15.0000000 magnetization       0.0000151
 augmentation part       -0.0047143 magnetization      -0.0000029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       371.37694051
  -Hartree energ DENC   =      -669.94242628
  -exchange      EXHF   =        33.20488813
  -V(xc)+E(xc)   XCENC  =       -83.59809748
  PAW double counting   =    102306.93381340  -102205.97971232
  entropy T*S    EENTRO =        -0.00291202
  eigenvalues    EBANDS =       -34.71646085
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14264484 eV

  energy without entropy =      -14.13973282  energy(sigma->0) =      -14.14167417
  exchange ACFDT corr.  =        -0.00426896  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7235: real time      0.7302
    SETDIJ:  cpu time      1.2450: real time      1.2504
    TRIAL :  cpu time     40.2292: real time     40.5826
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1171: real time      0.1185
    --------------------------------------------
      LOOP:  cpu time     42.3171: real time     42.6840

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4241343E-02  (-0.3184938E-02)
 number of electron      15.0000000 magnetization       0.0000193
 augmentation part       -0.0045572 magnetization      -0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       371.37694051
  -Hartree energ DENC   =      -669.89673307
  -exchange      EXHF   =        33.20384391
  -V(xc)+E(xc)   XCENC  =       -83.59847179
  PAW double counting   =    102466.65797942  -102365.70363860
  entropy T*S    EENTRO =        -0.00288746
  eigenvalues    EBANDS =       -34.76527879
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14688618 eV

  energy without entropy =      -14.14399872  energy(sigma->0) =      -14.14592370
  exchange ACFDT corr.  =        -0.00422668  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7300
    SETDIJ:  cpu time      1.2454: real time      1.2508
    TRIAL :  cpu time     40.5329: real time     40.8875
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1165: real time      0.1178
    --------------------------------------------
      LOOP:  cpu time     42.6199: real time     42.9878

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2172185E-02  (-0.1764784E-02)
 number of electron      15.0000000 magnetization       0.0000222
 augmentation part       -0.0044245 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       371.37694051
  -Hartree energ DENC   =      -670.24387139
  -exchange      EXHF   =        33.20287455
  -V(xc)+E(xc)   XCENC  =       -83.59878220
  PAW double counting   =    102656.85516503  -102555.90070778
  entropy T*S    EENTRO =        -0.00284825
  eigenvalues    EBANDS =       -34.41917387
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14905837 eV

  energy without entropy =      -14.14621012  energy(sigma->0) =      -14.14810895
  exchange ACFDT corr.  =        -0.00421240  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7299
    SETDIJ:  cpu time      1.2452: real time      1.2506
    TRIAL :  cpu time     40.1681: real time     40.5189
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1160: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time     42.2548: real time     42.6188

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1237858E-02  (-0.1019446E-02)
 number of electron      15.0000000 magnetization       0.0000228
 augmentation part       -0.0043148 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       371.37694051
  -Hartree energ DENC   =      -670.30431973
  -exchange      EXHF   =        33.20187303
  -V(xc)+E(xc)   XCENC  =       -83.59916646
  PAW double counting   =    102855.56879099  -102754.61435291
  entropy T*S    EENTRO =        -0.00279556
  eigenvalues    EBANDS =       -34.35859766
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15029623 eV

  energy without entropy =      -14.14750067  energy(sigma->0) =      -14.14936437
  exchange ACFDT corr.  =        -0.00418576  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7292
    SETDIJ:  cpu time      1.2457: real time      1.2516
    TRIAL :  cpu time     40.1574: real time     40.5102
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1162: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time     42.2446: real time     42.6106

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8149200E-03  (-0.6018515E-03)
 number of electron      15.0000000 magnetization       0.0000217
 augmentation part       -0.0042219 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       371.37694051
  -Hartree energ DENC   =      -670.08772284
  -exchange      EXHF   =        33.20106204
  -V(xc)+E(xc)   XCENC  =       -83.59953743
  PAW double counting   =    103046.59944388  -102945.64511305
  entropy T*S    EENTRO =        -0.00276311
  eigenvalues    EBANDS =       -34.57477295
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15111115 eV

  energy without entropy =      -14.14834803  energy(sigma->0) =      -14.15019011
  exchange ACFDT corr.  =        -0.00414627  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7238: real time      0.7299
    SETDIJ:  cpu time      1.2444: real time      1.2503
    TRIAL :  cpu time     40.1766: real time     40.5294
    CORREC:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.1167: real time      0.1179
    --------------------------------------------
      LOOP:  cpu time     42.2638: real time     42.6299

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4313576E-03  (-0.3322736E-03)
 number of electron      15.0000000 magnetization       0.0000204
 augmentation part       -0.0041408 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       371.37694051
  -Hartree energ DENC   =      -669.95286722
  -exchange      EXHF   =        33.20096482
  -V(xc)+E(xc)   XCENC  =       -83.59965146
  PAW double counting   =    103228.61891690  -103127.66478817
  entropy T*S    EENTRO =        -0.00275673
  eigenvalues    EBANDS =       -34.70967902
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15154250 eV

  energy without entropy =      -14.14878577  energy(sigma->0) =      -14.15062359
  exchange ACFDT corr.  =        -0.00412030  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7244: real time      0.7305
    SETDIJ:  cpu time      1.2454: real time      1.2512
    TRIAL :  cpu time     40.4163: real time     40.7650
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1153: real time      0.1166
    --------------------------------------------
      LOOP:  cpu time     42.5032: real time     42.8650

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2504814E-03  (-0.1555961E-03)
 number of electron      15.0000000 magnetization       0.0000193
 augmentation part       -0.0040694 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       371.37694051
  -Hartree energ DENC   =      -670.02417051
  -exchange      EXHF   =        33.20151787
  -V(xc)+E(xc)   XCENC  =       -83.59949522
  PAW double counting   =    103399.30797740  -103298.35393719
  entropy T*S    EENTRO =        -0.00275360
  eigenvalues    EBANDS =       -34.63925336
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15179299 eV

  energy without entropy =      -14.14903938  energy(sigma->0) =      -14.15087512
  exchange ACFDT corr.  =        -0.00411379  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7238: real time      0.7295
    SETDIJ:  cpu time      1.2460: real time      1.2518
    TRIAL :  cpu time     40.2879: real time     40.6376
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1152: real time      0.1171
    --------------------------------------------
      LOOP:  cpu time     42.3754: real time     42.7384

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1145421E-03  (-0.7701881E-04)
 number of electron      15.0000000 magnetization       0.0000185
 augmentation part       -0.0040080 magnetization      -0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       371.37694051
  -Hartree energ DENC   =      -670.14930758
  -exchange      EXHF   =        33.20208452
  -V(xc)+E(xc)   XCENC  =       -83.59930465
  PAW double counting   =    103552.36888209  -103451.41494869
  entropy T*S    EENTRO =        -0.00273611
  eigenvalues    EBANDS =       -34.51488436
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15190753 eV

  energy without entropy =      -14.14917142  energy(sigma->0) =      -14.15099549
  exchange ACFDT corr.  =        -0.00411012  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  13)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7300
    SETDIJ:  cpu time      1.2475: real time      1.2534
    TRIAL :  cpu time     40.4334: real time     40.7871
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1167: real time      0.1181
    --------------------------------------------
      LOOP:  cpu time     42.5237: real time     42.8907

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5329601E-04  (-0.4234715E-04)
 number of electron      15.0000000 magnetization       0.0000181
 augmentation part       -0.0039572 magnetization      -0.0000025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       371.37694051
  -Hartree energ DENC   =      -670.18068860
  -exchange      EXHF   =        33.20223116
  -V(xc)+E(xc)   XCENC  =       -83.59925649
  PAW double counting   =    103684.13689685  -103583.18304174
  entropy T*S    EENTRO =        -0.00270774
  eigenvalues    EBANDS =       -34.48369065
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15196082 eV

  energy without entropy =      -14.14925308  energy(sigma->0) =      -14.15105824
  exchange ACFDT corr.  =        -0.00409642  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  14)  ---------------------------------------


    POTLOK:  cpu time      0.7228: real time      0.7296
    SETDIJ:  cpu time      1.2492: real time      1.2546
    TRIAL :  cpu time     40.3493: real time     40.7014
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1166: real time      0.1179
    --------------------------------------------
      LOOP:  cpu time     42.4397: real time     42.8054

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3207213E-04  (-0.2178161E-04)
 number of electron      15.0000000 magnetization       0.0000179
 augmentation part       -0.0039162 magnetization      -0.0000027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       371.37694051
  -Hartree energ DENC   =      -670.13196285
  -exchange      EXHF   =        33.20205831
  -V(xc)+E(xc)   XCENC  =       -83.59932767
  PAW double counting   =    103794.34175770  -103693.38793526
  entropy T*S    EENTRO =        -0.00268134
  eigenvalues    EBANDS =       -34.53220014
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15199290 eV

  energy without entropy =      -14.14931156  energy(sigma->0) =      -14.15109912
  exchange ACFDT corr.  =        -0.00407511  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7303
    SETDIJ:  cpu time      1.2474: real time      1.2529
    TRIAL :  cpu time     40.4066: real time     40.7594
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1162: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time     42.4958: real time     42.8619

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1650187E-04  (-0.1572694E-04)
 number of electron      15.0000000 magnetization       0.0000177
 augmentation part       -0.0038836 magnetization      -0.0000026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       371.37694051
  -Hartree energ DENC   =      -670.09238765
  -exchange      EXHF   =        33.20186477
  -V(xc)+E(xc)   XCENC  =       -83.59940539
  PAW double counting   =    103886.06972455  -103785.11589552
  entropy T*S    EENTRO =        -0.00266215
  eigenvalues    EBANDS =       -34.57155358
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15200940 eV

  energy without entropy =      -14.14934725  energy(sigma->0) =      -14.15112202
  exchange ACFDT corr.  =        -0.00405533  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  16)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7305
    SETDIJ:  cpu time      1.2487: real time      1.2541
    TRIAL :  cpu time     40.2023: real time     40.5547
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1159: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time     42.2926: real time     42.6584

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1227514E-04  (-0.9991911E-05)
 number of electron      15.0000000 magnetization       0.0000175
 augmentation part       -0.0038584 magnetization      -0.0000024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       371.37694051
  -Hartree energ DENC   =      -670.09660185
  -exchange      EXHF   =        33.20180094
  -V(xc)+E(xc)   XCENC  =       -83.59943579
  PAW double counting   =    103962.29869806  -103861.34485818
  entropy T*S    EENTRO =        -0.00264643
  eigenvalues    EBANDS =       -34.56728747
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15202167 eV

  energy without entropy =      -14.14937524  energy(sigma->0) =      -14.15113953
  exchange ACFDT corr.  =        -0.00404074  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  17)  ---------------------------------------


    POTLOK:  cpu time      0.7229: real time      0.7294
    SETDIJ:  cpu time      1.2482: real time      1.2537
    TRIAL :  cpu time     40.2048: real time     40.5557
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     39.9011: real time     40.2492
    CHARGE:  cpu time      0.1165: real time      0.1178
    --------------------------------------------
      LOOP:  cpu time     82.1954: real time     82.9077

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8258023E-05  (-0.6565442E-05)
 number of electron      15.0000000 magnetization       0.0000172
 augmentation part       -0.0038393 magnetization      -0.0000021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       371.37694051
  -Hartree energ DENC   =      -670.11510857
  -exchange      EXHF   =        33.20185391
  -V(xc)+E(xc)   XCENC  =       -83.59943748
  PAW double counting   =    104024.54371824  -103923.58990345
  entropy T*S    EENTRO =        -0.00263027
  eigenvalues    EBANDS =       -34.54880379
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15202993 eV

  energy without entropy =      -14.14939967  energy(sigma->0) =      -14.15115318
  exchange ACFDT corr.  =        -0.00402871  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0913


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7589       2 -69.8507       3 -69.5744       4 -69.8689       5 -69.7850
 
 
 
 E-fermi :   3.3755     XC(G=0):  -5.1325     alpha+bet : -8.9779

 Fermi energy:         3.3755319844

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7383      1.00000
      2      -9.9579      1.00000
      3      -8.5248      1.00000
      4      -6.6804      1.00000
      5      -4.3895      1.00000
      6      -1.5475      1.00000
      7       1.5049      1.00000
      8       4.5706     -0.00000
      9       5.3556     -0.00000
     10       7.8968     -0.00000
     11       7.9388     -0.00000
     12      11.8763      0.00000
     13      12.1409      0.00000
     14      16.1954      0.00000
     15      16.2111      0.00000
     16      16.2281      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9041      1.00000
      2      -9.1215      1.00000
      3      -7.6861      1.00000
      4      -5.8304      1.00000
      5      -3.5276      1.00000
      6      -0.7007      1.00000
      7       2.3543      1.00000
      8       5.2907     -0.00000
      9       6.0499     -0.00000
     10       8.4696     -0.00000
     11       8.5904     -0.00000
     12       9.8216      0.00000
     13      10.3124      0.00000
     14      11.4492      0.00000
     15      12.4792      0.00000
     16      12.7747      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9041      1.00000
      2      -9.1215      1.00000
      3      -7.6861      1.00000
      4      -5.8304      1.00000
      5      -3.5276      1.00000
      6      -0.7007      1.00000
      7       2.3543      1.00000
      8       5.2907     -0.00000
      9       6.0499     -0.00000
     10       8.4696     -0.00000
     11       8.5904     -0.00000
     12       9.8216      0.00000
     13      10.3124      0.00000
     14      11.4492      0.00000
     15      12.4800      0.00000
     16      12.7772      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9041      1.00000
      2      -9.1215      1.00000
      3      -7.6861      1.00000
      4      -5.8304      1.00000
      5      -3.5276      1.00000
      6      -0.7007      1.00000
      7       2.3543      1.00000
      8       5.2907     -0.00000
      9       6.0499     -0.00000
     10       8.4696     -0.00000
     11       8.5904     -0.00000
     12       9.8216      0.00000
     13      10.3124      0.00000
     14      11.4492      0.00000
     15      12.4793      0.00000
     16      12.7774      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3975      1.00000
      2      -6.6063      1.00000
      3      -5.1678      1.00000
      4      -3.2849      1.00000
      5      -0.9936      1.00000
      6       1.6546      1.00000
      7       2.6520      1.00000
      8       3.5642     -0.01813
      9       4.8304     -0.00000
     10       5.0633     -0.00000
     11       6.6087     -0.00000
     12       7.6032     -0.00000
     13       8.1577     -0.00000
     14       8.6505     -0.00000
     15      10.4956      0.00000
     16      10.7837      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3975      1.00000
      2      -6.6063      1.00000
      3      -5.1678      1.00000
      4      -3.2849      1.00000
      5      -0.9936      1.00000
      6       1.6546      1.00000
      7       2.6520      1.00000
      8       3.5642     -0.01814
      9       4.8304     -0.00000
     10       5.0633     -0.00000
     11       6.6087     -0.00000
     12       7.6032     -0.00000
     13       8.1577     -0.00000
     14       8.6505     -0.00000
     15      10.4956      0.00000
     16      10.7837      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3975      1.00000
      2      -6.6063      1.00000
      3      -5.1678      1.00000
      4      -3.2849      1.00000
      5      -0.9936      1.00000
      6       1.6546      1.00000
      7       2.6520      1.00000
      8       3.5642     -0.01814
      9       4.8304     -0.00000
     10       5.0633     -0.00000
     11       6.6087     -0.00000
     12       7.6032     -0.00000
     13       8.1577     -0.00000
     14       8.6505     -0.00000
     15      10.4959      0.00000
     16      10.7863      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2130      1.00000
      2      -3.1996      1.00000
      3      -2.4230      1.00000
      4      -2.3859      1.00000
      5      -1.2206      1.00000
      6      -0.8314      1.00000
      7       0.7327      1.00000
      8       1.4564      1.00000
      9       3.2934      0.81537
     10       3.4480      0.22261
     11       5.7281     -0.00000
     12       6.0480     -0.00000
     13       8.2875     -0.00000
     14       8.8143     -0.00000
     15      10.4234      0.00000
     16      10.5674      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2130      1.00000
      2      -3.1996      1.00000
      3      -2.4230      1.00000
      4      -2.3859      1.00000
      5      -1.2206      1.00000
      6      -0.8314      1.00000
      7       0.7327      1.00000
      8       1.4565      1.00000
      9       3.2934      0.81534
     10       3.4480      0.22255
     11       5.7281     -0.00000
     12       6.0480     -0.00000
     13       8.2875     -0.00000
     14       8.8143     -0.00000
     15      10.4233      0.00000
     16      10.5675      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2130      1.00000
      2      -3.1996      1.00000
      3      -2.4230      1.00000
      4      -2.3859      1.00000
      5      -1.2206      1.00000
      6      -0.8314      1.00000
      7       0.7327      1.00000
      8       1.4564      1.00000
      9       3.2933      0.81544
     10       3.4480      0.22253
     11       5.7281     -0.00000
     12       6.0480     -0.00000
     13       8.2875     -0.00000
     14       8.8143     -0.00000
     15      10.4234      0.00000
     16      10.5673      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2334      1.00000
      2      -7.4463      1.00000
      3      -6.0079      1.00000
      4      -4.1301      1.00000
      5      -1.8211      1.00000
      6       0.9678      1.00000
      7       3.8917     -0.00081
      8       6.1018     -0.00000
      9       6.6046     -0.00000
     10       7.2932     -0.00000
     11       7.3496     -0.00000
     12       7.4964     -0.00000
     13       7.5583     -0.00000
     14       8.4364     -0.00000
     15       8.8114     -0.00000
     16      10.0502      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2334      1.00000
      2      -7.4463      1.00000
      3      -6.0079      1.00000
      4      -4.1301      1.00000
      5      -1.8210      1.00000
      6       0.9678      1.00000
      7       3.8917     -0.00081
      8       6.1018     -0.00000
      9       6.6046     -0.00000
     10       7.2932     -0.00000
     11       7.3496     -0.00000
     12       7.4964     -0.00000
     13       7.5583     -0.00000
     14       8.4364     -0.00000
     15       8.8114     -0.00000
     16      10.0460      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2334      1.00000
      2      -7.4463      1.00000
      3      -6.0079      1.00000
      4      -4.1301      1.00000
      5      -1.8211      1.00000
      6       0.9678      1.00000
      7       3.8917     -0.00081
      8       6.1018     -0.00000
      9       6.6046     -0.00000
     10       7.2932     -0.00000
     11       7.3496     -0.00000
     12       7.4964     -0.00000
     13       7.5583     -0.00000
     14       8.4364     -0.00000
     15       8.8114     -0.00000
     16      10.0430      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8767      1.00000
      2      -4.0840      1.00000
      3      -2.6591      1.00000
      4      -0.8045      1.00000
      5       0.1209      1.00000
      6       0.7480      1.00000
      7       1.6775      1.00000
      8       2.6102      1.00000
      9       4.1522     -0.00000
     10       4.3635     -0.00000
     11       5.0390     -0.00000
     12       5.7625     -0.00000
     13       6.5940     -0.00000
     14       7.3682     -0.00000
     15       7.4700     -0.00000
     16       8.8645      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8767      1.00000
      2      -4.0840      1.00000
      3      -2.6591      1.00000
      4      -0.8045      1.00000
      5       0.1209      1.00000
      6       0.7480      1.00000
      7       1.6775      1.00000
      8       2.6102      1.00000
      9       4.1522     -0.00000
     10       4.3635     -0.00000
     11       5.0390     -0.00000
     12       5.7625     -0.00000
     13       6.5940     -0.00000
     14       7.3682     -0.00000
     15       7.4700     -0.00000
     16       8.8632      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8767      1.00000
      2      -4.0840      1.00000
      3      -2.6591      1.00000
      4      -0.8045      1.00000
      5       0.1209      1.00000
      6       0.7480      1.00000
      7       1.6775      1.00000
      8       2.6102      1.00000
      9       4.1522     -0.00000
     10       4.3635     -0.00000
     11       5.0390     -0.00000
     12       5.7625     -0.00000
     13       6.5940     -0.00000
     14       7.3682     -0.00000
     15       7.4700     -0.00000
     16       8.9292      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8767      1.00000
      2      -4.0840      1.00000
      3      -2.6591      1.00000
      4      -0.8045      1.00000
      5       0.1209      1.00000
      6       0.7480      1.00000
      7       1.6775      1.00000
      8       2.6102      1.00000
      9       4.1522     -0.00000
     10       4.3635     -0.00000
     11       5.0390     -0.00000
     12       5.7625     -0.00000
     13       6.5940     -0.00000
     14       7.3682     -0.00000
     15       7.4700     -0.00000
     16       8.8459      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8767      1.00000
      2      -4.0840      1.00000
      3      -2.6591      1.00000
      4      -0.8045      1.00000
      5       0.1209      1.00000
      6       0.7480      1.00000
      7       1.6775      1.00000
      8       2.6102      1.00000
      9       4.1522     -0.00000
     10       4.3635     -0.00000
     11       5.0390     -0.00000
     12       5.7625     -0.00000
     13       6.5940     -0.00000
     14       7.3682     -0.00000
     15       7.4700     -0.00000
     16       8.9303      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8767      1.00000
      2      -4.0840      1.00000
      3      -2.6591      1.00000
      4      -0.8045      1.00000
      5       0.1209      1.00000
      6       0.7480      1.00000
      7       1.6775      1.00000
      8       2.6102      1.00000
      9       4.1522     -0.00000
     10       4.3635     -0.00000
     11       5.0390     -0.00000
     12       5.7625     -0.00000
     13       6.5940     -0.00000
     14       7.3682     -0.00000
     15       7.4700     -0.00000
     16       8.9407      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6811      1.00000
      2      -0.6622      1.00000
      3      -0.6451      1.00000
      4       0.0618      1.00000
      5       0.0812      1.00000
      6       0.0996      1.00000
      7       1.1599      1.00000
      8       1.1737      1.00000
      9       1.8304      1.00000
     10       2.7571      1.00005
     11       4.1733     -0.00000
     12       4.1762     -0.00000
     13       5.9034     -0.00000
     14       5.9386     -0.00000
     15       5.9453     -0.00000
     16       8.0699     -0.00000
 Fermi energy:         3.3755319844

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7383      1.00000
      2      -9.9579      1.00000
      3      -8.5248      1.00000
      4      -6.6804      1.00000
      5      -4.3895      1.00000
      6      -1.5475      1.00000
      7       1.5048      1.00000
      8       4.5706     -0.00000
      9       5.3556     -0.00000
     10       7.8968     -0.00000
     11       7.9389     -0.00000
     12      11.8764      0.00000
     13      12.1409      0.00000
     14      16.1941      0.00000
     15      16.2040      0.00000
     16      16.2439      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9040      1.00000
      2      -9.1215      1.00000
      3      -7.6861      1.00000
      4      -5.8303      1.00000
      5      -3.5276      1.00000
      6      -0.7007      1.00000
      7       2.3543      1.00000
      8       5.2907     -0.00000
      9       6.0499     -0.00000
     10       8.4696     -0.00000
     11       8.5904     -0.00000
     12       9.8216      0.00000
     13      10.3124      0.00000
     14      11.4492      0.00000
     15      12.4795      0.00000
     16      12.7794      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9040      1.00000
      2      -9.1215      1.00000
      3      -7.6861      1.00000
      4      -5.8303      1.00000
      5      -3.5276      1.00000
      6      -0.7007      1.00000
      7       2.3543      1.00000
      8       5.2907     -0.00000
      9       6.0499     -0.00000
     10       8.4696     -0.00000
     11       8.5904     -0.00000
     12       9.8216      0.00000
     13      10.3124      0.00000
     14      11.4492      0.00000
     15      12.4793      0.00000
     16      12.7787      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9040      1.00000
      2      -9.1215      1.00000
      3      -7.6861      1.00000
      4      -5.8303      1.00000
      5      -3.5276      1.00000
      6      -0.7007      1.00000
      7       2.3543      1.00000
      8       5.2907     -0.00000
      9       6.0499     -0.00000
     10       8.4696     -0.00000
     11       8.5904     -0.00000
     12       9.8216      0.00000
     13      10.3124      0.00000
     14      11.4492      0.00000
     15      12.4795      0.00000
     16      12.7784      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3974      1.00000
      2      -6.6063      1.00000
      3      -5.1678      1.00000
      4      -3.2849      1.00000
      5      -0.9936      1.00000
      6       1.6546      1.00000
      7       2.6520      1.00000
      8       3.5642     -0.01812
      9       4.8304     -0.00000
     10       5.0634     -0.00000
     11       6.6087     -0.00000
     12       7.6032     -0.00000
     13       8.1577     -0.00000
     14       8.6505     -0.00000
     15      10.4957      0.00000
     16      10.7854      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3974      1.00000
      2      -6.6063      1.00000
      3      -5.1678      1.00000
      4      -3.2849      1.00000
      5      -0.9936      1.00000
      6       1.6546      1.00000
      7       2.6520      1.00000
      8       3.5642     -0.01811
      9       4.8304     -0.00000
     10       5.0634     -0.00000
     11       6.6087     -0.00000
     12       7.6032     -0.00000
     13       8.1577     -0.00000
     14       8.6505     -0.00000
     15      10.4957      0.00000
     16      10.7836      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3974      1.00000
      2      -6.6063      1.00000
      3      -5.1678      1.00000
      4      -3.2849      1.00000
      5      -0.9936      1.00000
      6       1.6546      1.00000
      7       2.6520      1.00000
      8       3.5642     -0.01811
      9       4.8304     -0.00000
     10       5.0634     -0.00000
     11       6.6087     -0.00000
     12       7.6032     -0.00000
     13       8.1577     -0.00000
     14       8.6506     -0.00000
     15      10.4958      0.00000
     16      10.7844      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2130      1.00000
      2      -3.1996      1.00000
      3      -2.4230      1.00000
      4      -2.3859      1.00000
      5      -1.2206      1.00000
      6      -0.8314      1.00000
      7       0.7328      1.00000
      8       1.4565      1.00000
      9       3.2934      0.81539
     10       3.4481      0.22236
     11       5.7281     -0.00000
     12       6.0480     -0.00000
     13       8.2875     -0.00000
     14       8.8144     -0.00000
     15      10.4234      0.00000
     16      10.5674      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2130      1.00000
      2      -3.1996      1.00000
      3      -2.4230      1.00000
      4      -2.3859      1.00000
      5      -1.2206      1.00000
      6      -0.8314      1.00000
      7       0.7327      1.00000
      8       1.4564      1.00000
      9       3.2934      0.81535
     10       3.4480      0.22235
     11       5.7281     -0.00000
     12       6.0480     -0.00000
     13       8.2875     -0.00000
     14       8.8144     -0.00000
     15      10.4234      0.00000
     16      10.5674      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2130      1.00000
      2      -3.1996      1.00000
      3      -2.4230      1.00000
      4      -2.3859      1.00000
      5      -1.2206      1.00000
      6      -0.8314      1.00000
      7       0.7328      1.00000
      8       1.4564      1.00000
      9       3.2934      0.81533
     10       3.4481      0.22231
     11       5.7281     -0.00000
     12       6.0480     -0.00000
     13       8.2875     -0.00000
     14       8.8144     -0.00000
     15      10.4234      0.00000
     16      10.5674      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2334      1.00000
      2      -7.4463      1.00000
      3      -6.0079      1.00000
      4      -4.1301      1.00000
      5      -1.8210      1.00000
      6       0.9679      1.00000
      7       3.8917     -0.00081
      8       6.1018     -0.00000
      9       6.6046     -0.00000
     10       7.2932     -0.00000
     11       7.3496     -0.00000
     12       7.4964     -0.00000
     13       7.5583     -0.00000
     14       8.4364     -0.00000
     15       8.8114     -0.00000
     16      10.0369      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2334      1.00000
      2      -7.4463      1.00000
      3      -6.0079      1.00000
      4      -4.1301      1.00000
      5      -1.8210      1.00000
      6       0.9679      1.00000
      7       3.8917     -0.00081
      8       6.1018     -0.00000
      9       6.6046     -0.00000
     10       7.2932     -0.00000
     11       7.3496     -0.00000
     12       7.4964     -0.00000
     13       7.5583     -0.00000
     14       8.4364     -0.00000
     15       8.8114     -0.00000
     16      10.0349      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2334      1.00000
      2      -7.4463      1.00000
      3      -6.0079      1.00000
      4      -4.1301      1.00000
      5      -1.8210      1.00000
      6       0.9679      1.00000
      7       3.8917     -0.00081
      8       6.1018     -0.00000
      9       6.6046     -0.00000
     10       7.2932     -0.00000
     11       7.3496     -0.00000
     12       7.4964     -0.00000
     13       7.5583     -0.00000
     14       8.4364     -0.00000
     15       8.8114     -0.00000
     16      10.0458      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8767      1.00000
      2      -4.0840      1.00000
      3      -2.6591      1.00000
      4      -0.8045      1.00000
      5       0.1209      1.00000
      6       0.7480      1.00000
      7       1.6775      1.00000
      8       2.6102      1.00000
      9       4.1522     -0.00000
     10       4.3635     -0.00000
     11       5.0390     -0.00000
     12       5.7625     -0.00000
     13       6.5940     -0.00000
     14       7.3682     -0.00000
     15       7.4700     -0.00000
     16       8.8535      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8767      1.00000
      2      -4.0840      1.00000
      3      -2.6591      1.00000
      4      -0.8045      1.00000
      5       0.1209      1.00000
      6       0.7480      1.00000
      7       1.6775      1.00000
      8       2.6102      1.00000
      9       4.1522     -0.00000
     10       4.3635     -0.00000
     11       5.0390     -0.00000
     12       5.7625     -0.00000
     13       6.5940     -0.00000
     14       7.3682     -0.00000
     15       7.4700     -0.00000
     16       8.8456      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8767      1.00000
      2      -4.0840      1.00000
      3      -2.6591      1.00000
      4      -0.8045      1.00000
      5       0.1209      1.00000
      6       0.7480      1.00000
      7       1.6775      1.00000
      8       2.6102      1.00000
      9       4.1522     -0.00000
     10       4.3635     -0.00000
     11       5.0390     -0.00000
     12       5.7625     -0.00000
     13       6.5940     -0.00000
     14       7.3682     -0.00000
     15       7.4700     -0.00000
     16       8.8525      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8767      1.00000
      2      -4.0840      1.00000
      3      -2.6591      1.00000
      4      -0.8045      1.00000
      5       0.1209      1.00000
      6       0.7480      1.00000
      7       1.6775      1.00000
      8       2.6102      1.00000
      9       4.1522     -0.00000
     10       4.3635     -0.00000
     11       5.0390     -0.00000
     12       5.7625     -0.00000
     13       6.5940     -0.00000
     14       7.3682     -0.00000
     15       7.4700     -0.00000
     16       8.8781      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8767      1.00000
      2      -4.0840      1.00000
      3      -2.6591      1.00000
      4      -0.8045      1.00000
      5       0.1209      1.00000
      6       0.7480      1.00000
      7       1.6775      1.00000
      8       2.6102      1.00000
      9       4.1522     -0.00000
     10       4.3635     -0.00000
     11       5.0390     -0.00000
     12       5.7625     -0.00000
     13       6.5940     -0.00000
     14       7.3682     -0.00000
     15       7.4700     -0.00000
     16       8.8480      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8767      1.00000
      2      -4.0840      1.00000
      3      -2.6591      1.00000
      4      -0.8045      1.00000
      5       0.1209      1.00000
      6       0.7480      1.00000
      7       1.6775      1.00000
      8       2.6102      1.00000
      9       4.1522     -0.00000
     10       4.3635     -0.00000
     11       5.0390     -0.00000
     12       5.7625     -0.00000
     13       6.5940     -0.00000
     14       7.3682     -0.00000
     15       7.4700     -0.00000
     16       8.8636      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6810      1.00000
      2      -0.6622      1.00000
      3      -0.6450      1.00000
      4       0.0618      1.00000
      5       0.0812      1.00000
      6       0.0995      1.00000
      7       1.1600      1.00000
      8       1.1737      1.00000
      9       1.8305      1.00000
     10       2.7571      1.00005
     11       4.1733     -0.00000
     12       4.1762     -0.00000
     13       5.9034     -0.00000
     14       5.9386     -0.00000
     15       5.9453     -0.00000
     16       8.0647     -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  15.768  -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  15.768  -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
117.640 -62.822  -0.000  -0.164  -0.000   0.000  -0.010   0.000
-62.822  33.549   0.000   0.078   0.000  -0.000   0.007  -0.000
 -0.000   0.000   2.091  -0.000  -0.000  -0.325   0.000   0.000
 -0.164   0.078  -0.000   1.658   0.000   0.000  -0.255  -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
 -0.010   0.007   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
 -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     32.7975: real time     33.0506
    FORNL :  cpu time      0.3817: real time      0.3871
    FORCOR:  cpu time      1.9708: real time      1.9823
    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
 -----------------------------------------------------------------------------------------------
   -.274E-04 0.723E-05 0.179E+03   0.438E-13 0.277E-13 -.178E+03   0.304E-04 -.934E-05 -.113E+01
   -.181E-04 0.282E-05 0.871E+02   -.505E-14 -.306E-14 -.880E+02   0.187E-05 0.273E-05 0.945E+00
   0.162E-04 0.849E-05 -.977E+00   -.124E-12 -.721E-13 0.888E+00   -.466E-05 -.166E-04 0.914E-01
   -.459E-06 0.104E-04 -.878E+02   0.120E-12 0.739E-13 0.887E+02   -.173E-04 -.826E-05 -.881E+00
   -.658E-04 0.427E-04 -.178E+03   -.449E-13 -.233E-13 0.177E+03   0.751E-04 -.518E-04 0.101E+01
 -----------------------------------------------------------------------------------------------
   -.991E-04 0.761E-04 -.390E-01   -.971E-14 0.313E-14 0.284E-13   0.854E-04 -.833E-04 0.363E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000005      0.000000     -0.102599
      0.00000      0.00000      2.33311        -0.000014      0.000008      0.096427
      1.42873      0.82488      4.70878         0.000014     -0.000006     -0.000123
      2.85746      1.64976      7.10247        -0.000015      0.000004      0.001123
      0.00000      0.00000      9.47713         0.000011     -0.000006      0.005172
 -----------------------------------------------------------------------------------
    total drift:                               -0.000011     -0.000010     -0.001213


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.15202993 eV

  energy  without entropy=      -14.14939967  energy(sigma->0) =      -14.15115318
 
 d Force = 0.2060174E-02[-0.362E-03, 0.448E-02]  d Energy = 0.1831216E-02 0.229E-03
 d Force =-0.1427217E+02[-0.144E+02,-0.142E+02]  d Ewald  =-0.1427219E+02 0.183E-04


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


    POTLOK:  cpu time      1.9751: real time      1.9869


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.135E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  16.8886
 eigenvalue spectrum of G is 16.8886


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


    WAVPRE:  cpu time      0.0061: real time      0.0547
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0227: real time      0.0228
    POTLOK:  cpu time      1.9734: real time      1.9858
    EDDIAG:  cpu time     40.0364: real time     40.3857
    CHARGE:  cpu time      0.1162: real time      0.1175
 writing wavefunctions
     LOOP+:  cpu time    840.2108: real time    847.5990


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


    POTLOK:  cpu time      0.7270: real time      0.7329
    SETDIJ:  cpu time      1.2456: real time      1.2513
    TRIAL :  cpu time     40.7870: real time     41.1484
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1168: real time      0.1181
    --------------------------------------------
      LOOP:  cpu time     42.8803: real time     43.2559

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3201975E-03  (-0.1725439E-03)
 number of electron      15.0000000 magnetization       0.0000149
 augmentation part       -0.0038782 magnetization      -0.0000021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       370.43545158
  -Hartree energ DENC   =      -669.35503869
  -exchange      EXHF   =        33.19898629
  -V(xc)+E(xc)   XCENC  =       -83.60053341
  PAW double counting   =    104058.71865468  -103957.76467243
  entropy T*S    EENTRO =        -0.00234394
  eigenvalues    EBANDS =       -34.36355995
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15170148 eV

  energy without entropy =      -14.14935754  energy(sigma->0) =      -14.15092016
  exchange ACFDT corr.  =        -0.00383872  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7300
    SETDIJ:  cpu time      1.2470: real time      1.2528
    TRIAL :  cpu time     40.0509: real time     40.4024
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1165: real time      0.1179
    --------------------------------------------
      LOOP:  cpu time     42.1402: real time     42.5051

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1288106E-03  (-0.1491183E-03)
 number of electron      15.0000000 magnetization       0.0000150
 augmentation part       -0.0038695 magnetization      -0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       370.43545158
  -Hartree energ DENC   =      -669.23318724
  -exchange      EXHF   =        33.19820589
  -V(xc)+E(xc)   XCENC  =       -83.60082518
  PAW double counting   =    104071.20142816  -103970.24743344
  entropy T*S    EENTRO =        -0.00231842
  eigenvalues    EBANDS =       -34.48451037
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15183029 eV

  energy without entropy =      -14.14951187  energy(sigma->0) =      -14.15105748
  exchange ACFDT corr.  =        -0.00381834  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7240: real time      0.7302
    SETDIJ:  cpu time      1.2484: real time      1.2541
    TRIAL :  cpu time     40.2256: real time     40.5746
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1162: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time     42.3163: real time     42.6785

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1118103E-03  (-0.8024081E-04)
 number of electron      15.0000000 magnetization       0.0000149
 augmentation part       -0.0038610 magnetization      -0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       370.43545158
  -Hartree energ DENC   =      -669.15600944
  -exchange      EXHF   =        33.19747124
  -V(xc)+E(xc)   XCENC  =       -83.60109476
  PAW double counting   =    104091.41461886  -103990.46063630
  entropy T*S    EENTRO =        -0.00230697
  eigenvalues    EBANDS =       -34.56080912
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15194210 eV

  energy without entropy =      -14.14963512  energy(sigma->0) =      -14.15117311
  exchange ACFDT corr.  =        -0.00380091  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7229: real time      0.7288
    SETDIJ:  cpu time      1.2467: real time      1.2523
    TRIAL :  cpu time     40.0686: real time     40.4183
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1163: real time      0.1177
    --------------------------------------------
      LOOP:  cpu time     42.1563: real time     42.5190

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5904865E-04  (-0.4324870E-04)
 number of electron      15.0000000 magnetization       0.0000145
 augmentation part       -0.0038542 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       370.43545158
  -Hartree energ DENC   =      -669.16080876
  -exchange      EXHF   =        33.19717466
  -V(xc)+E(xc)   XCENC  =       -83.60120887
  PAW double counting   =    104115.75952567  -104014.80557985
  entropy T*S    EENTRO =        -0.00230290
  eigenvalues    EBANDS =       -34.55563286
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15200114 eV

  energy without entropy =      -14.14969824  energy(sigma->0) =      -14.15123351
  exchange ACFDT corr.  =        -0.00379309  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7227: real time      0.7292
    SETDIJ:  cpu time      1.2479: real time      1.2533
    TRIAL :  cpu time     40.2008: real time     40.5519
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.1158: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time     42.2890: real time     42.6534

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2968957E-04  (-0.2017603E-04)
 number of electron      15.0000000 magnetization       0.0000140
 augmentation part       -0.0038481 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       370.43545158
  -Hartree energ DENC   =      -669.18964650
  -exchange      EXHF   =        33.19720596
  -V(xc)+E(xc)   XCENC  =       -83.60121299
  PAW double counting   =    104140.32650277  -104039.37261315
  entropy T*S    EENTRO =        -0.00229932
  eigenvalues    EBANDS =       -34.52679984
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15203083 eV

  energy without entropy =      -14.14973151  energy(sigma->0) =      -14.15126439
  exchange ACFDT corr.  =        -0.00379014  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7240: real time      0.7306
    SETDIJ:  cpu time      1.2498: real time      1.2552
    TRIAL :  cpu time     40.3395: real time     40.6917
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1163: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time     42.4317: real time     42.7971

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1494808E-04  (-0.1013392E-04)
 number of electron      15.0000000 magnetization       0.0000135
 augmentation part       -0.0038415 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       370.43545158
  -Hartree energ DENC   =      -669.19936614
  -exchange      EXHF   =        33.19732385
  -V(xc)+E(xc)   XCENC  =       -83.60118505
  PAW double counting   =    104163.14958599  -104062.19569949
  entropy T*S    EENTRO =        -0.00229425
  eigenvalues    EBANDS =       -34.51724145
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15204578 eV

  energy without entropy =      -14.14975154  energy(sigma->0) =      -14.15128103
  exchange ACFDT corr.  =        -0.00378726  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7294
    SETDIJ:  cpu time      1.2484: real time      1.2540
    TRIAL :  cpu time     40.5189: real time     40.8721
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     39.8381: real time     40.1852
    CHARGE:  cpu time      0.1155: real time      0.1168
    --------------------------------------------
      LOOP:  cpu time     82.4464: real time     83.1598

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7331517E-05  (-0.5922564E-05)
 number of electron      15.0000000 magnetization       0.0000132
 augmentation part       -0.0038348 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       370.43545158
  -Hartree energ DENC   =      -669.19467403
  -exchange      EXHF   =        33.19748688
  -V(xc)+E(xc)   XCENC  =       -83.60116062
  PAW double counting   =    104184.23250505  -104083.27865845
  entropy T*S    EENTRO =        -0.00228876
  eigenvalues    EBANDS =       -34.52202770
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15205311 eV

  energy without entropy =      -14.14976436  energy(sigma->0) =      -14.15129019
  exchange ACFDT corr.  =        -0.00378334  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9674


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7585       2 -69.8507       3 -69.5756       4 -69.8676       5 -69.7817
 
 
 
 E-fermi :   3.3757     XC(G=0):  -5.1333     alpha+bet : -8.9779

 Fermi energy:         3.3757342778

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7346      1.00000
      2      -9.9547      1.00000
      3      -8.5227      1.00000
      4      -6.6793      1.00000
      5      -4.3915      1.00000
      6      -1.5473      1.00000
      7       1.5017      1.00000
      8       4.5675     -0.00000
      9       5.3536     -0.00000
     10       7.8956     -0.00000
     11       7.9367     -0.00000
     12      11.8760      0.00000
     13      12.1386      0.00000
     14      16.1982      0.00000
     15      16.2138      0.00000
     16      16.2315      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9003      1.00000
      2      -9.1182      1.00000
      3      -7.6841      1.00000
      4      -5.8293      1.00000
      5      -3.5296      1.00000
      6      -0.7005      1.00000
      7       2.3512      1.00000
      8       5.2877     -0.00000
      9       6.0479     -0.00000
     10       8.4687     -0.00000
     11       8.5888     -0.00000
     12       9.8241      0.00000
     13      10.3157      0.00000
     14      11.4510      0.00000
     15      12.4782      0.00000
     16      12.7742      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9003      1.00000
      2      -9.1182      1.00000
      3      -7.6841      1.00000
      4      -5.8293      1.00000
      5      -3.5296      1.00000
      6      -0.7005      1.00000
      7       2.3512      1.00000
      8       5.2877     -0.00000
      9       6.0479     -0.00000
     10       8.4687     -0.00000
     11       8.5888     -0.00000
     12       9.8241      0.00000
     13      10.3157      0.00000
     14      11.4510      0.00000
     15      12.4789      0.00000
     16      12.7762      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9003      1.00000
      2      -9.1182      1.00000
      3      -7.6841      1.00000
      4      -5.8293      1.00000
      5      -3.5296      1.00000
      6      -0.7005      1.00000
      7       2.3512      1.00000
      8       5.2877     -0.00000
      9       6.0479     -0.00000
     10       8.4687     -0.00000
     11       8.5888     -0.00000
     12       9.8241      0.00000
     13      10.3157      0.00000
     14      11.4510      0.00000
     15      12.4783      0.00000
     16      12.7765      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3937      1.00000
      2      -6.6029      1.00000
      3      -5.1657      1.00000
      4      -3.2838      1.00000
      5      -0.9956      1.00000
      6       1.6553      1.00000
      7       2.6552      1.00000
      8       3.5673     -0.02037
      9       4.8310     -0.00000
     10       5.0618     -0.00000
     11       6.6097     -0.00000
     12       7.6005     -0.00000
     13       8.1557     -0.00000
     14       8.6485     -0.00000
     15      10.4945      0.00000
     16      10.7817      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3937      1.00000
      2      -6.6029      1.00000
      3      -5.1657      1.00000
      4      -3.2838      1.00000
      5      -0.9956      1.00000
      6       1.6553      1.00000
      7       2.6553      1.00000
      8       3.5673     -0.02038
      9       4.8310     -0.00000
     10       5.0618     -0.00000
     11       6.6097     -0.00000
     12       7.6005     -0.00000
     13       8.1557     -0.00000
     14       8.6485     -0.00000
     15      10.4944      0.00000
     16      10.7817      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3937      1.00000
      2      -6.6029      1.00000
      3      -5.1657      1.00000
      4      -3.2838      1.00000
      5      -0.9956      1.00000
      6       1.6553      1.00000
      7       2.6553      1.00000
      8       3.5673     -0.02038
      9       4.8310     -0.00000
     10       5.0618     -0.00000
     11       6.6097     -0.00000
     12       7.6005     -0.00000
     13       8.1557     -0.00000
     14       8.6485     -0.00000
     15      10.4947      0.00000
     16      10.7841      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2094      1.00000
      2      -3.1956      1.00000
      3      -2.4198      1.00000
      4      -2.3821      1.00000
      5      -1.2186      1.00000
      6      -0.8290      1.00000
      7       0.7343      1.00000
      8       1.4565      1.00000
      9       3.2902      0.82498
     10       3.4468      0.21751
     11       5.7279     -0.00000
     12       6.0482     -0.00000
     13       8.2837     -0.00000
     14       8.8124     -0.00000
     15      10.4268      0.00000
     16      10.5666      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2094      1.00000
      2      -3.1956      1.00000
      3      -2.4198      1.00000
      4      -2.3821      1.00000
      5      -1.2186      1.00000
      6      -0.8290      1.00000
      7       0.7343      1.00000
      8       1.4565      1.00000
      9       3.2902      0.82500
     10       3.4468      0.21747
     11       5.7279     -0.00000
     12       6.0482     -0.00000
     13       8.2837     -0.00000
     14       8.8124     -0.00000
     15      10.4268      0.00000
     16      10.5667      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2094      1.00000
      2      -3.1956      1.00000
      3      -2.4198      1.00000
      4      -2.3821      1.00000
      5      -1.2186      1.00000
      6      -0.8290      1.00000
      7       0.7343      1.00000
      8       1.4565      1.00000
      9       3.2901      0.82503
     10       3.4468      0.21744
     11       5.7279     -0.00000
     12       6.0482     -0.00000
     13       8.2837     -0.00000
     14       8.8124     -0.00000
     15      10.4268      0.00000
     16      10.5666      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2297      1.00000
      2      -7.4430      1.00000
      3      -6.0058      1.00000
      4      -4.1290      1.00000
      5      -1.8231      1.00000
      6       0.9681      1.00000
      7       3.8892     -0.00084
      8       6.1028     -0.00000
      9       6.6072     -0.00000
     10       7.2959     -0.00000
     11       7.3499     -0.00000
     12       7.4990     -0.00000
     13       7.5570     -0.00000
     14       8.4385     -0.00000
     15       8.8131     -0.00000
     16      10.0491      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2297      1.00000
      2      -7.4430      1.00000
      3      -6.0058      1.00000
      4      -4.1290      1.00000
      5      -1.8231      1.00000
      6       0.9681      1.00000
      7       3.8892     -0.00084
      8       6.1028     -0.00000
      9       6.6072     -0.00000
     10       7.2959     -0.00000
     11       7.3499     -0.00000
     12       7.4990     -0.00000
     13       7.5570     -0.00000
     14       8.4385     -0.00000
     15       8.8131     -0.00000
     16      10.0448      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2297      1.00000
      2      -7.4430      1.00000
      3      -6.0058      1.00000
      4      -4.1290      1.00000
      5      -1.8231      1.00000
      6       0.9681      1.00000
      7       3.8892     -0.00084
      8       6.1028     -0.00000
      9       6.6072     -0.00000
     10       7.2959     -0.00000
     11       7.3499     -0.00000
     12       7.4990     -0.00000
     13       7.5570     -0.00000
     14       8.4385     -0.00000
     15       8.8131     -0.00000
     16      10.0418      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8729      1.00000
      2      -4.0806      1.00000
      3      -2.6569      1.00000
      4      -0.8032      1.00000
      5       0.1245      1.00000
      6       0.7504      1.00000
      7       1.6773      1.00000
      8       2.6115      1.00000
      9       4.1529     -0.00000
     10       4.3646     -0.00000
     11       5.0420     -0.00000
     12       5.7645     -0.00000
     13       6.5935     -0.00000
     14       7.3659     -0.00000
     15       7.4698     -0.00000
     16       8.8631      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8729      1.00000
      2      -4.0806      1.00000
      3      -2.6569      1.00000
      4      -0.8032      1.00000
      5       0.1245      1.00000
      6       0.7504      1.00000
      7       1.6773      1.00000
      8       2.6115      1.00000
      9       4.1528     -0.00000
     10       4.3646     -0.00000
     11       5.0420     -0.00000
     12       5.7645     -0.00000
     13       6.5935     -0.00000
     14       7.3659     -0.00000
     15       7.4698     -0.00000
     16       8.8617      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8729      1.00000
      2      -4.0806      1.00000
      3      -2.6569      1.00000
      4      -0.8032      1.00000
      5       0.1245      1.00000
      6       0.7504      1.00000
      7       1.6773      1.00000
      8       2.6115      1.00000
      9       4.1528     -0.00000
     10       4.3646     -0.00000
     11       5.0420     -0.00000
     12       5.7645     -0.00000
     13       6.5935     -0.00000
     14       7.3659     -0.00000
     15       7.4698     -0.00000
     16       8.9282      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8729      1.00000
      2      -4.0806      1.00000
      3      -2.6569      1.00000
      4      -0.8032      1.00000
      5       0.1245      1.00000
      6       0.7504      1.00000
      7       1.6773      1.00000
      8       2.6115      1.00000
      9       4.1529     -0.00000
     10       4.3646     -0.00000
     11       5.0420     -0.00000
     12       5.7645     -0.00000
     13       6.5935     -0.00000
     14       7.3659     -0.00000
     15       7.4698     -0.00000
     16       8.8452      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8729      1.00000
      2      -4.0806      1.00000
      3      -2.6569      1.00000
      4      -0.8032      1.00000
      5       0.1245      1.00000
      6       0.7504      1.00000
      7       1.6773      1.00000
      8       2.6115      1.00000
      9       4.1528     -0.00000
     10       4.3646     -0.00000
     11       5.0420     -0.00000
     12       5.7645     -0.00000
     13       6.5935     -0.00000
     14       7.3659     -0.00000
     15       7.4698     -0.00000
     16       8.9300      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8729      1.00000
      2      -4.0806      1.00000
      3      -2.6569      1.00000
      4      -0.8032      1.00000
      5       0.1245      1.00000
      6       0.7504      1.00000
      7       1.6773      1.00000
      8       2.6115      1.00000
      9       4.1528     -0.00000
     10       4.3646     -0.00000
     11       5.0420     -0.00000
     12       5.7645     -0.00000
     13       6.5935     -0.00000
     14       7.3659     -0.00000
     15       7.4698     -0.00000
     16       8.9406      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6777      1.00000
      2      -0.6583      1.00000
      3      -0.6410      1.00000
      4       0.0658      1.00000
      5       0.0836      1.00000
      6       0.1035      1.00000
      7       1.1609      1.00000
      8       1.1774      1.00000
      9       1.8325      1.00000
     10       2.7588      1.00006
     11       4.1739     -0.00000
     12       4.1762     -0.00000
     13       5.9012     -0.00000
     14       5.9368     -0.00000
     15       5.9429     -0.00000
     16       8.0697     -0.00000
 Fermi energy:         3.3757342778

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7345      1.00000
      2      -9.9546      1.00000
      3      -8.5227      1.00000
      4      -6.6793      1.00000
      5      -4.3915      1.00000
      6      -1.5473      1.00000
      7       1.5018      1.00000
      8       4.5675     -0.00000
      9       5.3536     -0.00000
     10       7.8956     -0.00000
     11       7.9367     -0.00000
     12      11.8760      0.00000
     13      12.1387      0.00000
     14      16.1972      0.00000
     15      16.2071      0.00000
     16      16.2452      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9003      1.00000
      2      -9.1182      1.00000
      3      -7.6841      1.00000
      4      -5.8293      1.00000
      5      -3.5296      1.00000
      6      -0.7005      1.00000
      7       2.3512      1.00000
      8       5.2877     -0.00000
      9       6.0479     -0.00000
     10       8.4687     -0.00000
     11       8.5888     -0.00000
     12       9.8241      0.00000
     13      10.3157      0.00000
     14      11.4510      0.00000
     15      12.4785      0.00000
     16      12.7782      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9003      1.00000
      2      -9.1182      1.00000
      3      -7.6841      1.00000
      4      -5.8293      1.00000
      5      -3.5296      1.00000
      6      -0.7005      1.00000
      7       2.3512      1.00000
      8       5.2877     -0.00000
      9       6.0479     -0.00000
     10       8.4687     -0.00000
     11       8.5888     -0.00000
     12       9.8241      0.00000
     13      10.3157      0.00000
     14      11.4510      0.00000
     15      12.4782      0.00000
     16      12.7777      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9003      1.00000
      2      -9.1182      1.00000
      3      -7.6841      1.00000
      4      -5.8293      1.00000
      5      -3.5296      1.00000
      6      -0.7005      1.00000
      7       2.3512      1.00000
      8       5.2877     -0.00000
      9       6.0479     -0.00000
     10       8.4687     -0.00000
     11       8.5888     -0.00000
     12       9.8241      0.00000
     13      10.3157      0.00000
     14      11.4510      0.00000
     15      12.4784      0.00000
     16      12.7772      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3937      1.00000
      2      -6.6029      1.00000
      3      -5.1657      1.00000
      4      -3.2838      1.00000
      5      -0.9956      1.00000
      6       1.6553      1.00000
      7       2.6553      1.00000
      8       3.5673     -0.02038
      9       4.8310     -0.00000
     10       5.0618     -0.00000
     11       6.6097     -0.00000
     12       7.6005     -0.00000
     13       8.1557     -0.00000
     14       8.6486     -0.00000
     15      10.4945      0.00000
     16      10.7833      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3937      1.00000
      2      -6.6029      1.00000
      3      -5.1657      1.00000
      4      -3.2838      1.00000
      5      -0.9956      1.00000
      6       1.6553      1.00000
      7       2.6553      1.00000
      8       3.5673     -0.02038
      9       4.8310     -0.00000
     10       5.0618     -0.00000
     11       6.6097     -0.00000
     12       7.6005     -0.00000
     13       8.1557     -0.00000
     14       8.6486     -0.00000
     15      10.4945      0.00000
     16      10.7816      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3937      1.00000
      2      -6.6029      1.00000
      3      -5.1657      1.00000
      4      -3.2838      1.00000
      5      -0.9956      1.00000
      6       1.6553      1.00000
      7       2.6553      1.00000
      8       3.5673     -0.02038
      9       4.8310     -0.00000
     10       5.0618     -0.00000
     11       6.6097     -0.00000
     12       7.6005     -0.00000
     13       8.1557     -0.00000
     14       8.6486     -0.00000
     15      10.4946      0.00000
     16      10.7823      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2094      1.00000
      2      -3.1956      1.00000
      3      -2.4198      1.00000
      4      -2.3821      1.00000
      5      -1.2186      1.00000
      6      -0.8290      1.00000
      7       0.7343      1.00000
      8       1.4565      1.00000
      9       3.2902      0.82498
     10       3.4469      0.21734
     11       5.7279     -0.00000
     12       6.0482     -0.00000
     13       8.2837     -0.00000
     14       8.8124     -0.00000
     15      10.4268      0.00000
     16      10.5666      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2094      1.00000
      2      -3.1956      1.00000
      3      -2.4198      1.00000
      4      -2.3821      1.00000
      5      -1.2186      1.00000
      6      -0.8290      1.00000
      7       0.7343      1.00000
      8       1.4565      1.00000
      9       3.2902      0.82496
     10       3.4469      0.21736
     11       5.7279     -0.00000
     12       6.0482     -0.00000
     13       8.2837     -0.00000
     14       8.8124     -0.00000
     15      10.4268      0.00000
     16      10.5666      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2094      1.00000
      2      -3.1956      1.00000
      3      -2.4198      1.00000
      4      -2.3821      1.00000
      5      -1.2186      1.00000
      6      -0.8290      1.00000
      7       0.7343      1.00000
      8       1.4565      1.00000
      9       3.2902      0.82494
     10       3.4469      0.21736
     11       5.7279     -0.00000
     12       6.0482     -0.00000
     13       8.2837     -0.00000
     14       8.8124     -0.00000
     15      10.4268      0.00000
     16      10.5666      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2296      1.00000
      2      -7.4430      1.00000
      3      -6.0058      1.00000
      4      -4.1290      1.00000
      5      -1.8231      1.00000
      6       0.9681      1.00000
      7       3.8892     -0.00084
      8       6.1028     -0.00000
      9       6.6072     -0.00000
     10       7.2959     -0.00000
     11       7.3499     -0.00000
     12       7.4990     -0.00000
     13       7.5570     -0.00000
     14       8.4385     -0.00000
     15       8.8131     -0.00000
     16      10.0353      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2296      1.00000
      2      -7.4430      1.00000
      3      -6.0058      1.00000
      4      -4.1290      1.00000
      5      -1.8231      1.00000
      6       0.9681      1.00000
      7       3.8892     -0.00084
      8       6.1028     -0.00000
      9       6.6072     -0.00000
     10       7.2959     -0.00000
     11       7.3499     -0.00000
     12       7.4990     -0.00000
     13       7.5570     -0.00000
     14       8.4385     -0.00000
     15       8.8131     -0.00000
     16      10.0334      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2296      1.00000
      2      -7.4430      1.00000
      3      -6.0058      1.00000
      4      -4.1290      1.00000
      5      -1.8231      1.00000
      6       0.9681      1.00000
      7       3.8892     -0.00084
      8       6.1028     -0.00000
      9       6.6072     -0.00000
     10       7.2959     -0.00000
     11       7.3499     -0.00000
     12       7.4990     -0.00000
     13       7.5570     -0.00000
     14       8.4385     -0.00000
     15       8.8131     -0.00000
     16      10.0445      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8729      1.00000
      2      -4.0806      1.00000
      3      -2.6569      1.00000
      4      -0.8032      1.00000
      5       0.1246      1.00000
      6       0.7504      1.00000
      7       1.6773      1.00000
      8       2.6115      1.00000
      9       4.1528     -0.00000
     10       4.3646     -0.00000
     11       5.0420     -0.00000
     12       5.7645     -0.00000
     13       6.5935     -0.00000
     14       7.3659     -0.00000
     15       7.4698     -0.00000
     16       8.8527      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8729      1.00000
      2      -4.0806      1.00000
      3      -2.6569      1.00000
      4      -0.8032      1.00000
      5       0.1246      1.00000
      6       0.7504      1.00000
      7       1.6773      1.00000
      8       2.6115      1.00000
      9       4.1528     -0.00000
     10       4.3646     -0.00000
     11       5.0420     -0.00000
     12       5.7645     -0.00000
     13       6.5935     -0.00000
     14       7.3659     -0.00000
     15       7.4698     -0.00000
     16       8.8452      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8729      1.00000
      2      -4.0806      1.00000
      3      -2.6569      1.00000
      4      -0.8032      1.00000
      5       0.1246      1.00000
      6       0.7504      1.00000
      7       1.6773      1.00000
      8       2.6115      1.00000
      9       4.1528     -0.00000
     10       4.3646     -0.00000
     11       5.0420     -0.00000
     12       5.7645     -0.00000
     13       6.5935     -0.00000
     14       7.3659     -0.00000
     15       7.4698     -0.00000
     16       8.8514      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8729      1.00000
      2      -4.0806      1.00000
      3      -2.6569      1.00000
      4      -0.8032      1.00000
      5       0.1246      1.00000
      6       0.7504      1.00000
      7       1.6773      1.00000
      8       2.6115      1.00000
      9       4.1528     -0.00000
     10       4.3646     -0.00000
     11       5.0420     -0.00000
     12       5.7645     -0.00000
     13       6.5935     -0.00000
     14       7.3659     -0.00000
     15       7.4698     -0.00000
     16       8.8764      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8729      1.00000
      2      -4.0806      1.00000
      3      -2.6569      1.00000
      4      -0.8032      1.00000
      5       0.1246      1.00000
      6       0.7504      1.00000
      7       1.6773      1.00000
      8       2.6115      1.00000
      9       4.1529     -0.00000
     10       4.3646     -0.00000
     11       5.0420     -0.00000
     12       5.7645     -0.00000
     13       6.5935     -0.00000
     14       7.3659     -0.00000
     15       7.4698     -0.00000
     16       8.8472      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8729      1.00000
      2      -4.0806      1.00000
      3      -2.6569      1.00000
      4      -0.8032      1.00000
      5       0.1246      1.00000
      6       0.7504      1.00000
      7       1.6773      1.00000
      8       2.6115      1.00000
      9       4.1528     -0.00000
     10       4.3646     -0.00000
     11       5.0420     -0.00000
     12       5.7645     -0.00000
     13       6.5935     -0.00000
     14       7.3659     -0.00000
     15       7.4698     -0.00000
     16       8.8618      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6777      1.00000
      2      -0.6583      1.00000
      3      -0.6410      1.00000
      4       0.0658      1.00000
      5       0.0836      1.00000
      6       0.1035      1.00000
      7       1.1609      1.00000
      8       1.1774      1.00000
      9       1.8325      1.00000
     10       2.7588      1.00006
     11       4.1739     -0.00000
     12       4.1762     -0.00000
     13       5.9012     -0.00000
     14       5.9368     -0.00000
     15       5.9429     -0.00000
     16       8.0645     -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  15.768   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  15.768   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
117.657 -62.831  -0.000  -0.165   0.000   0.000  -0.010  -0.000
-62.831  33.553   0.000   0.079  -0.000  -0.000   0.007   0.000
 -0.000   0.000   2.091   0.000   0.000  -0.325  -0.000   0.000
 -0.165   0.079   0.000   1.658  -0.000  -0.000  -0.255   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
 -0.010   0.007  -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
 -0.001   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     32.9172: real time     33.1734
    FORNL :  cpu time      0.3804: real time      0.3858
    FORCOR:  cpu time      1.9705: real time      1.9821
    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
 -----------------------------------------------------------------------------------------------
   0.134E-04 -.282E-05 0.179E+03   0.436E-13 0.275E-13 -.178E+03   -.138E-04 0.304E-05 -.113E+01
   -.286E-05 -.816E-06 0.870E+02   -.708E-14 -.147E-14 -.879E+02   0.749E-05 0.620E-06 0.948E+00
   0.438E-05 -.163E-05 -.103E+01   -.115E-12 -.669E-13 0.940E+00   -.440E-05 0.134E-05 0.949E-01
   -.654E-05 0.142E-04 -.878E+02   0.109E-12 0.705E-13 0.886E+02   0.883E-05 -.144E-04 -.883E+00
   0.662E-05 -.133E-04 -.177E+03   -.398E-13 -.266E-13 0.177E+03   -.931E-05 0.152E-04 0.997E+00
 -----------------------------------------------------------------------------------------------
   0.155E-04 -.457E-05 -.350E-01   -.971E-14 0.313E-14 0.284E-13   -.112E-04 0.575E-05 0.282E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001     -0.000000     -0.102948
      0.00000      0.00000      2.33311         0.000004     -0.000000      0.096462
      1.42873      0.82488      4.70928        -0.000001     -0.000001      0.003821
      2.85746      1.64976      7.10502         0.000001     -0.000000      0.003733
      0.00000      0.00000      9.48118        -0.000003      0.000002     -0.001068
 -----------------------------------------------------------------------------------
    total drift:                                0.000004      0.000001     -0.006021


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.15205311 eV

  energy  without entropy=      -14.14976436  energy(sigma->0) =      -14.15129019
 
 d Force = 0.1541145E-04[ 0.708E-05, 0.237E-04]  d Energy = 0.2318321E-04-0.777E-05
 d Force = 0.9414889E+00[ 0.941E+00, 0.942E+00]  d Ewald  = 0.9414889E+00-0.496E-08


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


    POTLOK:  cpu time      1.9746: real time      1.9865


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.143E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.6341
 eigenvalue spectrum of G is  5.6341


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time    374.0314: real time    377.4850
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    52473. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        892. kBytes
   fftplans  :       4460. kBytes
   grid      :       3201. kBytes
   one-center:         12. kBytes
   HF        :          4. kBytes
   nonlr-proj:       5647. kBytes
   wavefun   :       5160. kBytes
   fock_wrk  :       3097. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    11232.095
                            User time (sec):    10665.577
                          System time (sec):      566.518
                         Elapsed time (sec):    11334.611
  
                   Maximum memory used (kb):      265044.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       158509
                          Major page faults:          126
                 Voluntary context switches:         2756
