 vasp.6.3.2 27Jun22 (build Feb 06 2023 14:45:50) complex                        
  
 executed on             LinuxIFC date 2023.02.23  15:24:50
 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      0.1557: real time      0.1569
 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      0.0028: real time      0.0028


--------------------------------------- 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      1.2629: real time      1.2774
    SETDIJ:  cpu time      1.2520: real time      1.2572
    TRIAL :  cpu time     40.8109: real time     41.1857
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1037: real time      0.1048
    --------------------------------------------
      LOOP:  cpu time     43.4319: real time     43.8820

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1315165E+02  (-0.1538121E+00)
 number of electron      15.0000000 magnetization       0.0000003
 augmentation part       -0.2116203 magnetization       0.0000053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.85742478
  -exchange      EXHF   =        33.33043603
  -V(xc)+E(xc)   XCENC  =       -83.64018790
  PAW double counting   =       429.49398350     -328.56192436
  entropy T*S    EENTRO =        -0.01175258
  eigenvalues    EBANDS =       -34.10378422
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.15164519 eV

  energy without entropy =      -13.13989261  energy(sigma->0) =      -13.14772766
  exchange ACFDT corr.  =        -0.01269304  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7273: real time      0.7329
    SETDIJ:  cpu time      1.2420: real time      1.2471
    TRIAL :  cpu time     40.6265: real time     41.0059
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1038: real time      0.1049
    --------------------------------------------
      LOOP:  cpu time     42.7012: real time     43.0924

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1421722E+00  (-0.1919693E+00)
 number of electron      15.0000000 magnetization      -0.0000009
 augmentation part       -0.1837749 magnetization       0.0000111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.33250694
  -exchange      EXHF   =        33.33378393
  -V(xc)+E(xc)   XCENC  =       -83.61480169
  PAW double counting   =       634.52800815     -533.57718141
  entropy T*S    EENTRO =        -0.01191628
  eigenvalues    EBANDS =       -34.81819601
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.29381740 eV

  energy without entropy =      -13.28190112  energy(sigma->0) =      -13.28984531
  exchange ACFDT corr.  =        -0.01269069  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7261: real time      0.7316
    SETDIJ:  cpu time      1.2434: real time      1.2485
    TRIAL :  cpu time     40.7730: real time     41.1508
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1031: real time      0.1041
    --------------------------------------------
      LOOP:  cpu time     42.8471: real time     43.2366

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1726070E+00  (-0.1734310E+00)
 number of electron      15.0000000 magnetization      -0.0000042
 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   =      -704.03296850
  -exchange      EXHF   =        33.34207127
  -V(xc)+E(xc)   XCENC  =       -83.58062853
  PAW double counting   =      1240.90357787    -1139.92942253
  entropy T*S    EENTRO =        -0.01199245
  eigenvalues    EBANDS =       -35.35596691
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.46642445 eV

  energy without entropy =      -13.45443200  energy(sigma->0) =      -13.46242697
  exchange ACFDT corr.  =        -0.01270304  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7262: real time      0.7317
    SETDIJ:  cpu time      1.2283: real time      1.2335
    TRIAL :  cpu time     40.7406: real time     41.1094
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1031: real time      0.1042
    --------------------------------------------
      LOOP:  cpu time     42.7997: real time     43.1804

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1552794E+00  (-0.1444502E+00)
 number of electron      15.0000000 magnetization      -0.0000115
 augmentation part       -0.1287157 magnetization       0.0000344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.04739531
  -exchange      EXHF   =        33.35345140
  -V(xc)+E(xc)   XCENC  =       -83.54982982
  PAW double counting   =      2650.87513695    -2549.88217382
  entropy T*S    EENTRO =        -0.01199340
  eigenvalues    EBANDS =       -35.55772993
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.62170381 eV

  energy without entropy =      -13.60971041  energy(sigma->0) =      -13.61770601
  exchange ACFDT corr.  =        -0.01268268  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7274: real time      0.7331
    SETDIJ:  cpu time      1.2284: real time      1.2336
    TRIAL :  cpu time     40.5504: real time     40.9250
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1026: real time      0.1037
    --------------------------------------------
      LOOP:  cpu time     42.6103: real time     42.9968

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1307729E+00  (-0.1202471E+00)
 number of electron      15.0000000 magnetization      -0.0000253
 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   =      -704.15193896
  -exchange      EXHF   =        33.36391167
  -V(xc)+E(xc)   XCENC  =       -83.52955601
  PAW double counting   =      5339.67366688    -5238.67118046
  entropy T*S    EENTRO =        -0.01195457
  eigenvalues    EBANDS =       -35.62421558
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.75247670 eV

  energy without entropy =      -13.74052213  energy(sigma->0) =      -13.74849184
  exchange ACFDT corr.  =        -0.01263070  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7253: real time      0.7309
    SETDIJ:  cpu time      1.2463: real time      1.2516
    TRIAL :  cpu time     40.4624: real time     40.8104
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1022: real time      0.1032
    --------------------------------------------
      LOOP:  cpu time     42.5376: real time     42.8977

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1095403E+00  (-0.9838099E-01)
 number of electron      15.0000000 magnetization      -0.0000474
 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   =      -704.23410592
  -exchange      EXHF   =        33.37016699
  -V(xc)+E(xc)   XCENC  =       -83.52123959
  PAW double counting   =      9710.98201555    -9609.97962789
  entropy T*S    EENTRO =        -0.01190256
  eigenvalues    EBANDS =       -35.66610076
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.86201703 eV

  energy without entropy =      -13.85011447  energy(sigma->0) =      -13.85804951
  exchange ACFDT corr.  =        -0.01255859  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7241: real time      0.7296
    SETDIJ:  cpu time      1.2432: real time      1.2485
    TRIAL :  cpu time     40.4234: real time     40.7688
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1028: real time      0.1039
    --------------------------------------------
      LOOP:  cpu time     42.4952: real time     42.8526

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8901053E-01  (-0.7638996E-01)
 number of electron      15.0000000 magnetization      -0.0000766
 augmentation part       -0.0686720 magnetization       0.0000465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.30049954
  -exchange      EXHF   =        33.37131562
  -V(xc)+E(xc)   XCENC  =       -83.52195096
  PAW double counting   =     16048.58454000   -15947.58928670
  entropy T*S    EENTRO =        -0.01184853
  eigenvalues    EBANDS =       -35.68207258
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.95102757 eV

  energy without entropy =      -13.93917904  energy(sigma->0) =      -13.94707806
  exchange ACFDT corr.  =        -0.01247862  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7240: real time      0.7294
    SETDIJ:  cpu time      1.2470: real time      1.2522
    TRIAL :  cpu time     40.5942: real time     40.9365
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1027: real time      0.1038
    --------------------------------------------
      LOOP:  cpu time     42.6695: real time     43.0236

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6818378E-01  (-0.5573488E-01)
 number of electron      15.0000000 magnetization      -0.0001091
 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   =      -704.34135699
  -exchange      EXHF   =        33.36870959
  -V(xc)+E(xc)   XCENC  =       -83.52687162
  PAW double counting   =     24536.25155909   -24435.26644176
  entropy T*S    EENTRO =        -0.01179565
  eigenvalues    EBANDS =       -35.69179029
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.01921135 eV

  energy without entropy =      -14.00741569  energy(sigma->0) =      -14.01527946
  exchange ACFDT corr.  =        -0.01239622  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7290
    SETDIJ:  cpu time      1.2287: real time      1.2397
    TRIAL :  cpu time     40.5332: real time     40.8707
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1025: real time      0.1035
    --------------------------------------------
      LOOP:  cpu time     42.5895: real time     42.9447

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4903067E-01  (-0.3820070E-01)
 number of electron      15.0000000 magnetization      -0.0001415
 augmentation part       -0.0388713 magnetization       0.0000205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.33905300
  -exchange      EXHF   =        33.36480655
  -V(xc)+E(xc)   XCENC  =       -83.53177317
  PAW double counting   =     35206.98741794   -35106.01183988
  entropy T*S    EENTRO =        -0.01174406
  eigenvalues    EBANDS =       -35.72483396
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.06824202 eV

  energy without entropy =      -14.05649796  energy(sigma->0) =      -14.06432733
  exchange ACFDT corr.  =        -0.01231270  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7236: real time      0.7292
    SETDIJ:  cpu time      1.2308: real time      1.2360
    TRIAL :  cpu time     40.5432: real time     40.8904
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1012: real time      0.1023
    --------------------------------------------
      LOOP:  cpu time     42.6004: real time     42.9595

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3305526E-01  (-0.2417434E-01)
 number of electron      15.0000000 magnetization      -0.0001717
 augmentation part       -0.0270283 magnetization       0.0000035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.32160489
  -exchange      EXHF   =        33.36171784
  -V(xc)+E(xc)   XCENC  =       -83.53449912
  PAW double counting   =     47712.76476099   -47611.79633993
  entropy T*S    EENTRO =        -0.01169467
  eigenvalues    EBANDS =       -35.76241727
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.10129728 eV

  energy without entropy =      -14.08960261  energy(sigma->0) =      -14.09739906
  exchange ACFDT corr.  =        -0.01222950  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7289
    SETDIJ:  cpu time      1.2418: real time      1.2470
    TRIAL :  cpu time     40.4961: real time     40.8418
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1027: real time      0.1038
    --------------------------------------------
      LOOP:  cpu time     42.5664: real time     42.9239

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2047141E-01  (-0.1381677E-01)
 number of electron      15.0000000 magnetization      -0.0001987
 augmentation part       -0.0177620 magnetization      -0.0000117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.32580380
  -exchange      EXHF   =        33.36015731
  -V(xc)+E(xc)   XCENC  =       -83.53522262
  PAW double counting   =     61074.41385035   -60973.45037996
  entropy T*S    EENTRO =        -0.01164752
  eigenvalues    EBANDS =       -35.77150445
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.12176869 eV

  energy without entropy =      -14.11012116  energy(sigma->0) =      -14.11788618
  exchange ACFDT corr.  =        -0.01214866  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7242: real time      0.7297
    SETDIJ:  cpu time      1.2452: real time      1.2504
    TRIAL :  cpu time     40.4994: real time     40.8449
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1027: real time      0.1039
    --------------------------------------------
      LOOP:  cpu time     42.5732: real time     42.9306

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1139496E-01  (-0.7048723E-02)
 number of electron      15.0000000 magnetization      -0.0002219
 augmentation part       -0.0110690 magnetization      -0.0000225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.34663412
  -exchange      EXHF   =        33.35959922
  -V(xc)+E(xc)   XCENC  =       -83.53528542
  PAW double counting   =     73904.00885335   -73803.04892861
  entropy T*S    EENTRO =        -0.01160101
  eigenvalues    EBANDS =       -35.75794969
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.13316365 eV

  energy without entropy =      -14.12156263  energy(sigma->0) =      -14.12929664
  exchange ACFDT corr.  =        -0.01207047  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7290
    SETDIJ:  cpu time      1.2479: real time      1.2530
    TRIAL :  cpu time     40.3610: real time     40.7075
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1031: real time      0.1041
    --------------------------------------------
      LOOP:  cpu time     42.4370: real time     42.7953

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5624791E-02  (-0.3161812E-02)
 number of electron      15.0000000 magnetization      -0.0002414
 augmentation part       -0.0065986 magnetization      -0.0000287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.36022846
  -exchange      EXHF   =        33.35929385
  -V(xc)+E(xc)   XCENC  =       -83.53574602
  PAW double counting   =     84942.77045609   -84841.81378161
  entropy T*S    EENTRO =        -0.01155448
  eigenvalues    EBANDS =       -35.74601043
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.13878844 eV

  energy without entropy =      -14.12723396  energy(sigma->0) =      -14.13493694
  exchange ACFDT corr.  =        -0.01199428  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7236: real time      0.7291
    SETDIJ:  cpu time      1.2421: real time      1.2473
    TRIAL :  cpu time     40.0633: real time     40.4111
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1030: real time      0.1041
    --------------------------------------------
      LOOP:  cpu time     42.1335: real time     42.4931

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2417731E-02  (-0.1226476E-02)
 number of electron      15.0000000 magnetization      -0.0002582
 augmentation part       -0.0038323 magnetization      -0.0000309

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.36092264
  -exchange      EXHF   =        33.35893925
  -V(xc)+E(xc)   XCENC  =       -83.53674211
  PAW double counting   =     93451.01797921   -93350.06429632
  entropy T*S    EENTRO =        -0.01150863
  eigenvalues    EBANDS =       -35.74343823
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14120617 eV

  energy without entropy =      -14.12969754  energy(sigma->0) =      -14.13736996
  exchange ACFDT corr.  =        -0.01192027  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7243: real time      0.7298
    SETDIJ:  cpu time      1.2425: real time      1.2477
    TRIAL :  cpu time     40.2147: real time     40.5552
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1029: real time      0.1041
    --------------------------------------------
      LOOP:  cpu time     42.2861: real time     42.6385

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8866938E-03  (-0.4250260E-03)
 number of electron      15.0000000 magnetization      -0.0002735
 augmentation part       -0.0022725 magnetization      -0.0000309

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.35819732
  -exchange      EXHF   =        33.35863893
  -V(xc)+E(xc)   XCENC  =       -83.53782300
  PAW double counting   =     99309.33502222   -99208.38361282
  entropy T*S    EENTRO =        -0.01146424
  eigenvalues    EBANDS =       -35.74344141
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14209286 eV

  energy without entropy =      -14.13062862  energy(sigma->0) =      -14.13827145
  exchange ACFDT corr.  =        -0.01184986  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7242: real time      0.7296
    SETDIJ:  cpu time      1.2397: real time      1.2505
    TRIAL :  cpu time     40.1231: real time     40.4605
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1027: real time      0.1038
    --------------------------------------------
      LOOP:  cpu time     42.1915: real time     42.5459

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2927304E-03  (-0.1655967E-03)
 number of electron      15.0000000 magnetization      -0.0002878
 augmentation part       -0.0015149 magnetization      -0.0000287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.35848069
  -exchange      EXHF   =        33.35854933
  -V(xc)+E(xc)   XCENC  =       -83.53857747
  PAW double counting   =    102847.34000483  -102746.39016379
  entropy T*S    EENTRO =        -0.01142163
  eigenvalues    EBANDS =       -35.74108273
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14238559 eV

  energy without entropy =      -14.13096397  energy(sigma->0) =      -14.13857838
  exchange ACFDT corr.  =        -0.01178388  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7234: real time      0.7289
    SETDIJ:  cpu time      1.2480: real time      1.2532
    TRIAL :  cpu time     40.3945: real time     40.7398
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1027: real time      0.1037
    --------------------------------------------
      LOOP:  cpu time     42.4701: real time     42.8272

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1209651E-03  (-0.1020220E-03)
 number of electron      15.0000000 magnetization      -0.0003014
 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   =      -704.36112854
  -exchange      EXHF   =        33.35867204
  -V(xc)+E(xc)   XCENC  =       -83.53895134
  PAW double counting   =    104645.89634201  -104544.94734007
  entropy T*S    EENTRO =        -0.01138078
  eigenvalues    EBANDS =       -35.73750818
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14250656 eV

  energy without entropy =      -14.13112577  energy(sigma->0) =      -14.13871296
  exchange ACFDT corr.  =        -0.01172247  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7247: real time      0.7302
    SETDIJ:  cpu time      1.2502: real time      1.2553
    TRIAL :  cpu time     40.4051: real time     40.7510
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1034: real time      0.1044
    --------------------------------------------
      LOOP:  cpu time     42.4849: real time     42.8426

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8704716E-04  (-0.8514316E-04)
 number of electron      15.0000000 magnetization      -0.0003146
 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   =      -704.36347698
  -exchange      EXHF   =        33.35891351
  -V(xc)+E(xc)   XCENC  =       -83.53910161
  PAW double counting   =    105315.31360028  -105214.36486725
  entropy T*S    EENTRO =        -0.01134176
  eigenvalues    EBANDS =       -35.73510993
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14259361 eV

  energy without entropy =      -14.13125185  energy(sigma->0) =      -14.13881302
  exchange ACFDT corr.  =        -0.01166515  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7242: real time      0.7297
    SETDIJ:  cpu time      1.2507: real time      1.2559
    TRIAL :  cpu time     40.4932: real time     40.8415
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1027: real time      0.1037
    --------------------------------------------
      LOOP:  cpu time     42.5724: real time     42.9324

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7839968E-04  (-0.7184296E-04)
 number of electron      15.0000000 magnetization      -0.0003272
 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   =      -704.36465609
  -exchange      EXHF   =        33.35918218
  -V(xc)+E(xc)   XCENC  =       -83.53917458
  PAW double counting   =    105359.08023881  -105258.13163881
  entropy T*S    EENTRO =        -0.01130469
  eigenvalues    EBANDS =       -35.73411091
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14267200 eV

  energy without entropy =      -14.13136731  energy(sigma->0) =      -14.13890377
  exchange ACFDT corr.  =        -0.01161178  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7290
    SETDIJ:  cpu time      1.2504: real time      1.2556
    TRIAL :  cpu time     40.5104: real time     40.8571
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1027: real time      0.1038
    --------------------------------------------
      LOOP:  cpu time     42.5886: real time     42.9470

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6765095E-04  (-0.5728740E-04)
 number of electron      15.0000000 magnetization      -0.0003394
 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   =      -704.36535553
  -exchange      EXHF   =        33.35943146
  -V(xc)+E(xc)   XCENC  =       -83.53923474
  PAW double counting   =    105112.12813530  -105011.17957622
  entropy T*S    EENTRO =        -0.01126969
  eigenvalues    EBANDS =       -35.73366439
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14273966 eV

  energy without entropy =      -14.13146996  energy(sigma->0) =      -14.13898309
  exchange ACFDT corr.  =        -0.01156221  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7234: real time      0.7289
    SETDIJ:  cpu time      1.2473: real time      1.2525
    TRIAL :  cpu time     40.6396: real time     40.9895
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1026: real time      0.1037
    --------------------------------------------
      LOOP:  cpu time     42.7145: real time     43.0762

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5439724E-04  (-0.4357554E-04)
 number of electron      15.0000000 magnetization      -0.0003509
 augmentation part       -0.0017735 magnetization      -0.0000137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.36626641
  -exchange      EXHF   =        33.35964992
  -V(xc)+E(xc)   XCENC  =       -83.53929240
  PAW double counting   =    104767.18810559  -104666.23951972
  entropy T*S    EENTRO =        -0.01123677
  eigenvalues    EBANDS =       -35.73303050
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14279405 eV

  energy without entropy =      -14.13155728  energy(sigma->0) =      -14.13904846
  exchange ACFDT corr.  =        -0.01151631  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7293
    SETDIJ:  cpu time      1.2490: real time      1.2542
    TRIAL :  cpu time     40.3734: real time     40.7029
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1029: real time      0.1040
    --------------------------------------------
      LOOP:  cpu time     42.4509: real time     42.7920

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4169016E-04  (-0.3241935E-04)
 number of electron      15.0000000 magnetization      -0.0003621
 augmentation part       -0.0019262 magnetization      -0.0000124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.36741787
  -exchange      EXHF   =        33.35983969
  -V(xc)+E(xc)   XCENC  =       -83.53934187
  PAW double counting   =    104427.31469923  -104326.36604904
  entropy T*S    EENTRO =        -0.01120588
  eigenvalues    EBANDS =       -35.73215826
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14283574 eV

  energy without entropy =      -14.13162986  energy(sigma->0) =      -14.13910045
  exchange ACFDT corr.  =        -0.01147385  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7240: real time      0.7293
    SETDIJ:  cpu time      1.2495: real time      1.2548
    TRIAL :  cpu time     40.4600: real time     40.7879
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1032: real time      0.1042
    --------------------------------------------
      LOOP:  cpu time     42.5383: real time     42.8778

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3130005E-04  (-0.2416828E-04)
 number of electron      15.0000000 magnetization      -0.0003727
 augmentation part       -0.0020472 magnetization      -0.0000117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.36852068
  -exchange      EXHF   =        33.36000552
  -V(xc)+E(xc)   XCENC  =       -83.53938051
  PAW double counting   =    104139.26433618  -104038.31574081
  entropy T*S    EENTRO =        -0.01117696
  eigenvalues    EBANDS =       -35.73119001
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14286704 eV

  energy without entropy =      -14.13169009  energy(sigma->0) =      -14.13914139
  exchange ACFDT corr.  =        -0.01143459  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7234: real time      0.7288
    SETDIJ:  cpu time      1.2481: real time      1.2534
    TRIAL :  cpu time     40.2530: real time     40.5793
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1034: real time      0.1044
    --------------------------------------------
      LOOP:  cpu time     42.3297: real time     42.6678

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2350540E-04  (-0.1832138E-04)
 number of electron      15.0000000 magnetization      -0.0003828
 augmentation part       -0.0021386 magnetization      -0.0000112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.36935387
  -exchange      EXHF   =        33.36015142
  -V(xc)+E(xc)   XCENC  =       -83.53941098
  PAW double counting   =    103916.75121769  -103815.80266464
  entropy T*S    EENTRO =        -0.01114993
  eigenvalues    EBANDS =       -35.73048237
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14289055 eV

  energy without entropy =      -14.13174062  energy(sigma->0) =      -14.13917391
  exchange ACFDT corr.  =        -0.01139842  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7240: real time      0.7294
    SETDIJ:  cpu time      1.2481: real time      1.2534
    TRIAL :  cpu time     40.0938: real time     40.4225
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1025: real time      0.1035
    --------------------------------------------
      LOOP:  cpu time     42.1700: real time     42.5105

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1790602E-04  (-0.1417336E-04)
 number of electron      15.0000000 magnetization      -0.0003923
 augmentation part       -0.0022050 magnetization      -0.0000108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.36994534
  -exchange      EXHF   =        33.36027986
  -V(xc)+E(xc)   XCENC  =       -83.53943876
  PAW double counting   =    103756.46350662  -103655.51495170
  entropy T*S    EENTRO =        -0.01112473
  eigenvalues    EBANDS =       -35.73003835
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14290845 eV

  energy without entropy =      -14.13178373  energy(sigma->0) =      -14.13920021
  exchange ACFDT corr.  =        -0.01136498  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7245: real time      0.7300
    SETDIJ:  cpu time      1.2480: real time      1.2532
    TRIAL :  cpu time     40.2965: real time     40.6251
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1039: real time      0.1051
    --------------------------------------------
      LOOP:  cpu time     42.3746: real time     42.7151

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1389245E-04  (-0.1118163E-04)
 number of electron      15.0000000 magnetization      -0.0004012
 augmentation part       -0.0022517 magnetization      -0.0000104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.37047312
  -exchange      EXHF   =        33.36039254
  -V(xc)+E(xc)   XCENC  =       -83.53946732
  PAW double counting   =    103648.71908626  -103547.77055010
  entropy T*S    EENTRO =        -0.01110128
  eigenvalues    EBANDS =       -35.72961504
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14292235 eV

  energy without entropy =      -14.13182106  energy(sigma->0) =      -14.13922192
  exchange ACFDT corr.  =        -0.01133401  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7234: real time      0.7288
    SETDIJ:  cpu time      1.2438: real time      1.2490
    TRIAL :  cpu time     40.3430: real time     40.6750
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1036: real time      0.1046
    --------------------------------------------
      LOOP:  cpu time     42.4155: real time     42.7591

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1094575E-04  (-0.8929640E-05)
 number of electron      15.0000000 magnetization      -0.0004098
 augmentation part       -0.0022837 magnetization      -0.0000098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.37101410
  -exchange      EXHF   =        33.36049086
  -V(xc)+E(xc)   XCENC  =       -83.53949714
  PAW double counting   =    103580.96793310  -103480.01942082
  entropy T*S    EENTRO =        -0.01107949
  eigenvalues    EBANDS =       -35.72915307
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14293329 eV

  energy without entropy =      -14.13185380  energy(sigma->0) =      -14.13924013
  exchange ACFDT corr.  =        -0.01130545  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7231: real time      0.7285
    SETDIJ:  cpu time      1.2415: real time      1.2467
    TRIAL :  cpu time     40.3916: real time     40.7196
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.5104: real time     40.8371
    CHARGE:  cpu time      0.1038: real time      0.1049
    --------------------------------------------
      LOOP:  cpu time     82.9722: real time     83.6387

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8705567E-05  (-0.7173034E-05)
 number of electron      15.0000000 magnetization      -0.0004178
 augmentation part       -0.0023053 magnetization      -0.0000091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.37151765
  -exchange      EXHF   =        33.36065123
  -V(xc)+E(xc)   XCENC  =       -83.53952698
  PAW double counting   =    103541.60961428  -103440.66113582
  entropy T*S    EENTRO =        -0.01105925
  eigenvalues    EBANDS =       -35.72870197
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14294200 eV

  energy without entropy =      -14.13188274  energy(sigma->0) =      -14.13925558
  exchange ACFDT corr.  =        -0.01127913  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   2.2228


 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:         3.3889941098

 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       8.4842     -0.00000
     11       8.6422     -0.00000
     12       9.6846      0.00000
     13      10.2917      0.00000
     14      11.3883      0.00000
     15      12.4311      0.00000
     16      12.7616      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       8.4847     -0.00000
     11       8.6418     -0.00000
     12       9.6847      0.00000
     13      10.2375      0.00000
     14      11.4720      0.00000
     15      12.7676      0.00000
     16      12.8655      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       8.4849     -0.00000
     11       8.6428     -0.00000
     12       9.6851      0.00000
     13      10.2246      0.00000
     14      11.3847      0.00000
     15      12.5907      0.00000
     16      12.7268      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      0.25461
      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      0.47488
     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      0.47484
     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      0.47478
     10       3.5470      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       8.3642      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       8.5602      0.00000
     15       9.3416      0.00000
     16       9.6250      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       9.1601      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       7.4037      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       6.9111      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:         3.3889941098

 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      12.0180      0.00000
     13      12.0839      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       8.4849     -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      10.2691      0.00000
     14      11.5226      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      0.25632
      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      0.25690
      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      0.25735
      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      0.47619
     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       8.6168      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       9.6186      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       8.4639      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       9.6509      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       7.2771      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       9.7005      0.00000

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

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

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


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


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


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     32.9424: real time     33.1757
    FORNL :  cpu time      0.3797: real time      0.3843
    FORCOR:  cpu time      1.9668: real time      1.9775
    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 0.652E-04 0.183E+03   0.436E-13 0.276E-13 -.182E+03   0.678E-03 0.124E-04 -.125E+01
   0.423E-03 -.858E-03 0.905E+02   -.299E-14 0.229E-14 -.913E+02   -.487E-03 0.815E-03 0.727E+00
   -.498E-03 0.362E-03 0.592E-04   -.135E-12 -.815E-13 0.581E-11   0.669E-03 -.447E-03 -.679E-04
   -.426E-03 0.194E-03 -.905E+02   0.132E-12 0.810E-13 0.913E+02   0.484E-03 -.271E-03 -.726E+00
   0.582E-03 -.416E-04 -.183E+03   -.476E-13 -.263E-13 0.182E+03   -.637E-03 -.438E-05 0.125E+01
 -----------------------------------------------------------------------------------------------
   -.569E-03 -.286E-03 -.107E-02   -.971E-14 0.313E-14 -.568E-13   0.708E-03 0.105E-03 0.919E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000017      0.000114     -0.025953
      0.00000      0.00000      2.33311        -0.000087     -0.000025     -0.116384
      1.42873      0.82488      4.66621         0.000128     -0.000041      0.000061
      2.85746      1.64976      6.99932         0.000019     -0.000035      0.116604
      0.00000      0.00000      9.33242        -0.000077     -0.000013      0.025673
 -----------------------------------------------------------------------------------
    total drift:                                0.000159     -0.000176     -0.000124


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.14294200 eV

  energy  without entropy=      -14.13188274  energy(sigma->0) =      -14.13925558
 


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


    POTLOK:  cpu time      1.9713: real time      1.9822


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.134E-02   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time      1.2574: real time      1.4356
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0305: real time      0.0307
    POTLOK:  cpu time      1.9682: real time      1.9793
    EDDIAG:  cpu time     40.3643: real time     40.6871
    CHARGE:  cpu time      0.1144: real time      0.1156
 writing wavefunctions
     LOOP+:  cpu time   1312.8020: real time   1324.1706


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


    POTLOK:  cpu time      0.7264: real time      0.7319
    SETDIJ:  cpu time      1.2439: real time      1.2494
    TRIAL :  cpu time     40.6366: real time     40.9665
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1147: real time      0.1158
    --------------------------------------------
      LOOP:  cpu time     42.7259: real time     43.0684

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1880225E-04  (-0.6222378E-03)
 number of electron      15.0000000 magnetization      -0.0004683
 augmentation part       -0.0023999 magnetization      -0.0000082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.36750001
  -Hartree energ DENC   =      -703.35532152
  -exchange      EXHF   =        33.36010976
  -V(xc)+E(xc)   XCENC  =       -83.53995134
  PAW double counting   =    103505.01959223  -103404.07127793
  entropy T*S    EENTRO =        -0.01100242
  eigenvalues    EBANDS =       -35.49393223
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14291449 eV

  energy without entropy =      -14.13191207  energy(sigma->0) =      -14.13924702
  exchange ACFDT corr.  =        -0.01124357  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7238: real time      0.7292
    SETDIJ:  cpu time      1.2433: real time      1.2487
    TRIAL :  cpu time     40.5348: real time     40.8601
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1150: real time      0.1161
    --------------------------------------------
      LOOP:  cpu time     42.6186: real time     42.9558

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4715537E-03  (-0.4246598E-03)
 number of electron      15.0000000 magnetization      -0.0004734
 augmentation part       -0.0024011 magnetization      -0.0000083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.36750001
  -Hartree energ DENC   =      -703.07635811
  -exchange      EXHF   =        33.35965890
  -V(xc)+E(xc)   XCENC  =       -83.54011892
  PAW double counting   =    103500.17588571  -103399.22752970
  entropy T*S    EENTRO =        -0.01100447
  eigenvalues    EBANDS =       -35.77280576
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14338604 eV

  energy without entropy =      -14.13238157  energy(sigma->0) =      -14.13971789
  exchange ACFDT corr.  =        -0.01123353  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7241: real time      0.7294
    SETDIJ:  cpu time      1.2464: real time      1.2517
    TRIAL :  cpu time     40.9444: real time     41.2719
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1147: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     43.0313: real time     43.3705

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3192689E-03  (-0.2717887E-03)
 number of electron      15.0000000 magnetization      -0.0004786
 augmentation part       -0.0024030 magnetization      -0.0000079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.36750001
  -Hartree energ DENC   =      -702.98975443
  -exchange      EXHF   =        33.35964458
  -V(xc)+E(xc)   XCENC  =       -83.54010078
  PAW double counting   =    103493.90387991  -103392.95553271
  entropy T*S    EENTRO =        -0.01102350
  eigenvalues    EBANDS =       -35.85972168
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14370531 eV

  energy without entropy =      -14.13268181  energy(sigma->0) =      -14.14003081
  exchange ACFDT corr.  =        -0.01124302  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7241: real time      0.7296
    SETDIJ:  cpu time      1.2443: real time      1.2495
    TRIAL :  cpu time     40.7622: real time     41.0904
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1146: real time      0.1157
    --------------------------------------------
      LOOP:  cpu time     42.8469: real time     43.1868

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2048298E-03  (-0.1332229E-03)
 number of electron      15.0000000 magnetization      -0.0004835
 augmentation part       -0.0024028 magnetization      -0.0000070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.36750001
  -Hartree energ DENC   =      -703.13195299
  -exchange      EXHF   =        33.36003711
  -V(xc)+E(xc)   XCENC  =       -83.53992296
  PAW double counting   =    103489.64236573  -103388.69403643
  entropy T*S    EENTRO =        -0.01103908
  eigenvalues    EBANDS =       -35.71826136
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14391014 eV

  energy without entropy =      -14.13287107  energy(sigma->0) =      -14.14023045
  exchange ACFDT corr.  =        -0.01126794  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7293
    SETDIJ:  cpu time      1.2441: real time      1.2493
    TRIAL :  cpu time     40.5822: real time     40.9100
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1153: real time      0.1164
    --------------------------------------------
      LOOP:  cpu time     42.6672: real time     43.0067

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9263196E-04  (-0.6392910E-04)
 number of electron      15.0000000 magnetization      -0.0004881
 augmentation part       -0.0024002 magnetization      -0.0000059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.36750001
  -Hartree energ DENC   =      -703.25662872
  -exchange      EXHF   =        33.36020328
  -V(xc)+E(xc)   XCENC  =       -83.53983281
  PAW double counting   =    103490.27611743  -103389.32775177
  entropy T*S    EENTRO =        -0.01104153
  eigenvalues    EBANDS =       -35.59395536
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14400277 eV

  energy without entropy =      -14.13296124  energy(sigma->0) =      -14.14032226
  exchange ACFDT corr.  =        -0.01128499  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7261: real time      0.7315
    SETDIJ:  cpu time      1.2441: real time      1.2493
    TRIAL :  cpu time     40.3811: real time     40.7102
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1153: real time      0.1164
    --------------------------------------------
      LOOP:  cpu time     42.4682: real time     42.8091

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4915644E-04  (-0.3964858E-04)
 number of electron      15.0000000 magnetization      -0.0004925
 augmentation part       -0.0023968 magnetization      -0.0000048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.36750001
  -Hartree energ DENC   =      -703.23488299
  -exchange      EXHF   =        33.35991581
  -V(xc)+E(xc)   XCENC  =       -83.53992479
  PAW double counting   =    103494.54717543  -103393.59883069
  entropy T*S    EENTRO =        -0.01103812
  eigenvalues    EBANDS =       -35.61534742
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14405193 eV

  energy without entropy =      -14.13301381  energy(sigma->0) =      -14.14037256
  exchange ACFDT corr.  =        -0.01128511  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7238: real time      0.7292
    SETDIJ:  cpu time      1.2465: real time      1.2518
    TRIAL :  cpu time     40.7986: real time     41.1261
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1147: real time      0.1158
    --------------------------------------------
      LOOP:  cpu time     42.8853: real time     43.2246

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2864069E-04  (-0.1840277E-04)
 number of electron      15.0000000 magnetization      -0.0004972
 augmentation part       -0.0023939 magnetization      -0.0000039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.36750001
  -Hartree energ DENC   =      -703.14897923
  -exchange      EXHF   =        33.35950325
  -V(xc)+E(xc)   XCENC  =       -83.54007075
  PAW double counting   =    103499.99649548  -103399.04813545
  entropy T*S    EENTRO =        -0.01103838
  eigenvalues    EBANDS =       -35.70074002
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14408057 eV

  energy without entropy =      -14.13304219  energy(sigma->0) =      -14.14040111
  exchange ACFDT corr.  =        -0.01127856  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7230: real time      0.7283
    SETDIJ:  cpu time      1.2453: real time      1.2505
    TRIAL :  cpu time     40.5538: real time     40.8823
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1153: real time      0.1164
    --------------------------------------------
      LOOP:  cpu time     42.6397: real time     42.9799

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1421146E-04  (-0.1298912E-04)
 number of electron      15.0000000 magnetization      -0.0005020
 augmentation part       -0.0023913 magnetization      -0.0000033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.36750001
  -Hartree energ DENC   =      -703.11125727
  -exchange      EXHF   =        33.35930700
  -V(xc)+E(xc)   XCENC  =       -83.54013845
  PAW double counting   =    103504.49426564  -103403.54586445
  entropy T*S    EENTRO =        -0.01104344
  eigenvalues    EBANDS =       -35.73825313
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14409478 eV

  energy without entropy =      -14.13305135  energy(sigma->0) =      -14.14041364
  exchange ACFDT corr.  =        -0.01127718  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7234: real time      0.7288
    SETDIJ:  cpu time      1.2453: real time      1.2505
    TRIAL :  cpu time     40.4852: real time     40.8119
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1148: real time      0.1160
    --------------------------------------------
      LOOP:  cpu time     42.5705: real time     42.9089

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1060501E-04  (-0.7994853E-05)
 number of electron      15.0000000 magnetization      -0.0005068
 augmentation part       -0.0023894 magnetization      -0.0000029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.36750001
  -Hartree energ DENC   =      -703.13225330
  -exchange      EXHF   =        33.35934011
  -V(xc)+E(xc)   XCENC  =       -83.54012084
  PAW double counting   =    103507.94161462  -103406.99322630
  entropy T*S    EENTRO =        -0.01104896
  eigenvalues    EBANDS =       -35.71730050
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14410539 eV

  energy without entropy =      -14.13305643  energy(sigma->0) =      -14.14042240
  exchange ACFDT corr.  =        -0.01128230  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7241: real time      0.7295
    SETDIJ:  cpu time      1.2437: real time      1.2489
    TRIAL :  cpu time     40.7098: real time     41.0375
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.5800: real time     40.9022
    CHARGE:  cpu time      0.1137: real time      0.1148
    --------------------------------------------
      LOOP:  cpu time     83.3733: real time     84.0348

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6246104E-05  (-0.4462947E-05)
 number of electron      15.0000000 magnetization      -0.0005116
 augmentation part       -0.0023876 magnetization      -0.0000027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.36750001
  -Hartree energ DENC   =      -703.15916541
  -exchange      EXHF   =        33.35944909
  -V(xc)+E(xc)   XCENC  =       -83.54008600
  PAW double counting   =    103510.21741788  -103409.26902109
  entropy T*S    EENTRO =        -0.01105230
  eigenvalues    EBANDS =       -35.69051721
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14411163 eV

  energy without entropy =      -14.13305933  energy(sigma->0) =      -14.14042753
  exchange ACFDT corr.  =        -0.01128856  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9509


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7929       2 -69.8686       3 -69.6750       4 -69.8690       5 -69.7936
 
 
 
 E-fermi :   3.3846     XC(G=0):  -5.1132     alpha+bet : -8.9779

 Fermi energy:         3.3845853517

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9163      1.00000
      2     -10.0546      1.00000
      3      -8.6110      1.00000
      4      -6.7256      1.00000
      5      -4.3171      1.00000
      6      -1.5586      1.00000
      7       1.6159      1.00000
      8       4.6735     -0.00000
      9       5.4117     -0.00000
     10       7.9332     -0.00000
     11       8.0073     -0.00000
     12      11.8998      0.00000
     13      12.2003      0.00000
     14      16.0633      0.00000
     15      16.3384      0.00000
     16      16.7557      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0827      1.00000
      2      -9.2189      1.00000
      3      -7.7724      1.00000
      4      -5.8755      1.00000
      5      -3.4524      1.00000
      6      -0.7116      1.00000
      7       2.4627      1.00000
      8       5.3882     -0.00000
      9       6.1047     -0.00000
     10       8.4817     -0.00000
     11       8.6404     -0.00000
     12       9.6887      0.00000
     13      10.2014      0.00000
     14      11.3697      0.00000
     15      12.5175      0.00000
     16      12.7850      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0827      1.00000
      2      -9.2189      1.00000
      3      -7.7724      1.00000
      4      -5.8755      1.00000
      5      -3.4524      1.00000
      6      -0.7116      1.00000
      7       2.4627      1.00000
      8       5.3882     -0.00000
      9       6.1047     -0.00000
     10       8.4817     -0.00000
     11       8.6404     -0.00000
     12       9.6887      0.00000
     13      10.2047      0.00000
     14      11.4003      0.00000
     15      12.7281      0.00000
     16      12.9659      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0827      1.00000
      2      -9.2189      1.00000
      3      -7.7724      1.00000
      4      -5.8755      1.00000
      5      -3.4524      1.00000
      6      -0.7116      1.00000
      7       2.4627      1.00000
      8       5.3882     -0.00000
      9       6.1047     -0.00000
     10       8.4817     -0.00000
     11       8.6404     -0.00000
     12       9.6887      0.00000
     13      10.2019      0.00000
     14      11.3702      0.00000
     15      12.5207      0.00000
     16      12.8284      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5791      1.00000
      2      -6.7075      1.00000
      3      -5.2543      1.00000
      4      -3.3296      1.00000
      5      -0.9122      1.00000
      6       1.6181      1.00000
      7       2.4914      1.00000
      8       3.4434      0.26212
      9       4.7675     -0.00000
     10       5.1400     -0.00000
     11       6.5613     -0.00000
     12       7.6995     -0.00000
     13       8.2134     -0.00000
     14       8.7237     -0.00000
     15      10.5394      0.00000
     16      10.8613      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5791      1.00000
      2      -6.7075      1.00000
      3      -5.2543      1.00000
      4      -3.3296      1.00000
      5      -0.9122      1.00000
      6       1.6181      1.00000
      7       2.4914      1.00000
      8       3.4434      0.26202
      9       4.7675     -0.00000
     10       5.1400     -0.00000
     11       6.5613     -0.00000
     12       7.6995     -0.00000
     13       8.2130     -0.00000
     14       8.7233     -0.00000
     15      10.5322      0.00000
     16      10.8533      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5791      1.00000
      2      -6.7075      1.00000
      3      -5.2543      1.00000
      4      -3.3296      1.00000
      5      -0.9122      1.00000
      6       1.6181      1.00000
      7       2.4914      1.00000
      8       3.4434      0.26197
      9       4.7675     -0.00000
     10       5.1400     -0.00000
     11       6.5613     -0.00000
     12       7.6995     -0.00000
     13       8.2130     -0.00000
     14       8.7234     -0.00000
     15      10.5505      0.00000
     16      10.8778      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.4013      1.00000
      2      -3.3919      1.00000
      3      -2.5302      1.00000
      4      -2.5105      1.00000
      5      -1.3191      1.00000
      6      -0.9167      1.00000
      7       0.6848      1.00000
      8       1.4251      1.00000
      9       3.3930      0.46488
     10       3.5460      0.00820
     11       5.7207     -0.00000
     12       6.0596     -0.00000
     13       8.4121     -0.00000
     14       8.8923      0.00000
     15      10.5692      0.00000
     16      11.3406      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4013      1.00000
      2      -3.3919      1.00000
      3      -2.5302      1.00000
      4      -2.5105      1.00000
      5      -1.3191      1.00000
      6      -0.9167      1.00000
      7       0.6848      1.00000
      8       1.4251      1.00000
      9       3.3930      0.46505
     10       3.5461      0.00812
     11       5.7207     -0.00000
     12       6.0596     -0.00000
     13       8.4110     -0.00000
     14       8.8922      0.00000
     15      10.6019      0.00000
     16      11.4235      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4013      1.00000
      2      -3.3919      1.00000
      3      -2.5302      1.00000
      4      -2.5105      1.00000
      5      -1.3191      1.00000
      6      -0.9167      1.00000
      7       0.6848      1.00000
      8       1.4251      1.00000
      9       3.3930      0.46503
     10       3.5461      0.00808
     11       5.7207     -0.00000
     12       6.0596     -0.00000
     13       8.4113     -0.00000
     14       8.8939      0.00000
     15      10.5999      0.00000
     16      11.3169      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.4136      1.00000
      2      -7.5457      1.00000
      3      -6.0945      1.00000
      4      -4.1754      1.00000
      5      -1.7416      1.00000
      6       0.9571      1.00000
      7       3.9727     -0.00013
      8       6.0143     -0.00000
      9       6.4659     -0.00000
     10       7.1774     -0.00000
     11       7.3304     -0.00000
     12       7.4121     -0.00000
     13       7.5965     -0.00000
     14       8.3698     -0.00000
     15       8.7927      0.00000
     16      10.0745      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4136      1.00000
      2      -7.5457      1.00000
      3      -6.0945      1.00000
      4      -4.1754      1.00000
      5      -1.7416      1.00000
      6       0.9571      1.00000
      7       3.9727     -0.00013
      8       6.0143     -0.00000
      9       6.4659     -0.00000
     10       7.1774     -0.00000
     11       7.3305     -0.00000
     12       7.4121     -0.00000
     13       7.5954     -0.00000
     14       8.4062     -0.00000
     15       8.7495      0.00000
     16      10.0853      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.4136      1.00000
      2      -7.5457      1.00000
      3      -6.0945      1.00000
      4      -4.1754      1.00000
      5      -1.7416      1.00000
      6       0.9571      1.00000
      7       3.9727     -0.00013
      8       6.0143     -0.00000
      9       6.4659     -0.00000
     10       7.1774     -0.00000
     11       7.3304     -0.00000
     12       7.4122     -0.00000
     13       7.5957     -0.00000
     14       8.3875     -0.00000
     15       8.7501      0.00000
     16      10.0814      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0610      1.00000
      2      -4.1894      1.00000
      3      -2.7484      1.00000
      4      -0.8566      1.00000
      5      -0.0671      1.00000
      6       0.6670      1.00000
      7       1.6901      1.00000
      8       2.5555      1.00000
      9       4.1096     -0.00000
     10       4.3237     -0.00000
     11       4.8950     -0.00000
     12       5.6981     -0.00000
     13       6.6162     -0.00000
     14       7.3848     -0.00000
     15       7.5336     -0.00000
     16       8.9217      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0610      1.00000
      2      -4.1894      1.00000
      3      -2.7484      1.00000
      4      -0.8566      1.00000
      5      -0.0671      1.00000
      6       0.6670      1.00000
      7       1.6901      1.00000
      8       2.5555      1.00000
      9       4.1096     -0.00000
     10       4.3237     -0.00000
     11       4.8950     -0.00000
     12       5.6981     -0.00000
     13       6.6153     -0.00000
     14       7.3853     -0.00000
     15       7.5351     -0.00000
     16       8.9007      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0610      1.00000
      2      -4.1894      1.00000
      3      -2.7484      1.00000
      4      -0.8566      1.00000
      5      -0.0671      1.00000
      6       0.6670      1.00000
      7       1.6901      1.00000
      8       2.5555      1.00000
      9       4.1096     -0.00000
     10       4.3237     -0.00000
     11       4.8950     -0.00000
     12       5.6981     -0.00000
     13       6.6162     -0.00000
     14       7.3848     -0.00000
     15       7.5350     -0.00000
     16       8.9322      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0610      1.00000
      2      -4.1894      1.00000
      3      -2.7484      1.00000
      4      -0.8566      1.00000
      5      -0.0671      1.00000
      6       0.6670      1.00000
      7       1.6901      1.00000
      8       2.5555      1.00000
      9       4.1096     -0.00000
     10       4.3237     -0.00000
     11       4.8950     -0.00000
     12       5.6981     -0.00000
     13       6.6179     -0.00000
     14       7.3849     -0.00000
     15       7.5353     -0.00000
     16       8.8853      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0610      1.00000
      2      -4.1894      1.00000
      3      -2.7484      1.00000
      4      -0.8566      1.00000
      5      -0.0671      1.00000
      6       0.6670      1.00000
      7       1.6901      1.00000
      8       2.5555      1.00000
      9       4.1096     -0.00000
     10       4.3237     -0.00000
     11       4.8950     -0.00000
     12       5.6981     -0.00000
     13       6.6153     -0.00000
     14       7.3841     -0.00000
     15       7.5355     -0.00000
     16       8.9185      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0610      1.00000
      2      -4.1894      1.00000
      3      -2.7484      1.00000
      4      -0.8566      1.00000
      5      -0.0671      1.00000
      6       0.6670      1.00000
      7       1.6901      1.00000
      8       2.5555      1.00000
      9       4.1096     -0.00000
     10       4.3237     -0.00000
     11       4.8950     -0.00000
     12       5.6981     -0.00000
     13       6.6159     -0.00000
     14       7.3865     -0.00000
     15       7.5373     -0.00000
     16       8.9690      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8568      1.00000
      2      -0.8563      1.00000
      3      -0.8262      1.00000
      4      -0.0632      1.00000
      5      -0.0096      1.00000
      6      -0.0093      1.00000
      7       1.0616      1.00000
      8       1.0616      1.00000
      9       1.7601      1.00000
     10       2.7037      1.00001
     11       4.1415     -0.00000
     12       4.1421     -0.00000
     13       5.9983     -0.00000
     14       5.9984     -0.00000
     15       6.0300     -0.00000
     16       8.0858     -0.00000
 Fermi energy:         3.3845853517

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9165      1.00000
      2     -10.0549      1.00000
      3      -8.6112      1.00000
      4      -6.7258      1.00000
      5      -4.3174      1.00000
      6      -1.5588      1.00000
      7       1.6157      1.00000
      8       4.6733     -0.00000
      9       5.4117     -0.00000
     10       7.9332     -0.00000
     11       8.0072     -0.00000
     12      11.8996      0.00000
     13      12.2001      0.00000
     14      16.0612      0.00000
     15      16.4514      0.00000
     16      16.9454      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0829      1.00000
      2      -9.2192      1.00000
      3      -7.7726      1.00000
      4      -5.8756      1.00000
      5      -3.4526      1.00000
      6      -0.7118      1.00000
      7       2.4626      1.00000
      8       5.3881     -0.00000
      9       6.1047     -0.00000
     10       8.4816     -0.00000
     11       8.6403     -0.00000
     12       9.6885      0.00000
     13      10.2013      0.00000
     14      11.3705      0.00000
     15      12.5240      0.00000
     16      12.8587      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0829      1.00000
      2      -9.2192      1.00000
      3      -7.7726      1.00000
      4      -5.8756      1.00000
      5      -3.4526      1.00000
      6      -0.7118      1.00000
      7       2.4626      1.00000
      8       5.3881     -0.00000
      9       6.1047     -0.00000
     10       8.4816     -0.00000
     11       8.6403     -0.00000
     12       9.6885      0.00000
     13      10.2008      0.00000
     14      11.3696      0.00000
     15      12.5290      0.00000
     16      12.8543      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0829      1.00000
      2      -9.2192      1.00000
      3      -7.7726      1.00000
      4      -5.8756      1.00000
      5      -3.4526      1.00000
      6      -0.7118      1.00000
      7       2.4626      1.00000
      8       5.3881     -0.00000
      9       6.1047     -0.00000
     10       8.4816     -0.00000
     11       8.6403     -0.00000
     12       9.6885      0.00000
     13      10.2005      0.00000
     14      11.3699      0.00000
     15      12.5302      0.00000
     16      12.8674      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5793      1.00000
      2      -6.7078      1.00000
      3      -5.2545      1.00000
      4      -3.3297      1.00000
      5      -0.9124      1.00000
      6       1.6180      1.00000
      7       2.4911      1.00000
      8       3.4428      0.26393
      9       4.7673     -0.00000
     10       5.1399     -0.00000
     11       6.5611     -0.00000
     12       7.6994     -0.00000
     13       8.2131     -0.00000
     14       8.7231     -0.00000
     15      10.5454      0.00000
     16      10.8717      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5793      1.00000
      2      -6.7078      1.00000
      3      -5.2545      1.00000
      4      -3.3297      1.00000
      5      -0.9124      1.00000
      6       1.6180      1.00000
      7       2.4911      1.00000
      8       3.4428      0.26431
      9       4.7672     -0.00000
     10       5.1399     -0.00000
     11       6.5610     -0.00000
     12       7.6994     -0.00000
     13       8.2130     -0.00000
     14       8.7235     -0.00000
     15      10.5359      0.00000
     16      10.8555      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5793      1.00000
      2      -6.7079      1.00000
      3      -5.2545      1.00000
      4      -3.3297      1.00000
      5      -0.9124      1.00000
      6       1.6180      1.00000
      7       2.4910      1.00000
      8       3.4427      0.26458
      9       4.7672     -0.00000
     10       5.1399     -0.00000
     11       6.5610     -0.00000
     12       7.6994     -0.00000
     13       8.2130     -0.00000
     14       8.7231     -0.00000
     15      10.5522      0.00000
     16      10.8738      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.4015      1.00000
      2      -3.3921      1.00000
      3      -2.5306      1.00000
      4      -2.5109      1.00000
      5      -1.3193      1.00000
      6      -0.9169      1.00000
      7       0.6847      1.00000
      8       1.4248      1.00000
      9       3.3927      0.46563
     10       3.5458      0.00838
     11       5.7205     -0.00000
     12       6.0595     -0.00000
     13       8.4119     -0.00000
     14       8.8965      0.00000
     15      10.6509      0.00000
     16      11.3780      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4016      1.00000
      2      -3.3921      1.00000
      3      -2.5306      1.00000
      4      -2.5110      1.00000
      5      -1.3193      1.00000
      6      -0.9169      1.00000
      7       0.6847      1.00000
      8       1.4247      1.00000
      9       3.3925      0.46680
     10       3.5458      0.00838
     11       5.7204     -0.00000
     12       6.0595     -0.00000
     13       8.4111     -0.00000
     14       8.8940      0.00000
     15      10.5479      0.00000
     16      11.1854      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4016      1.00000
      2      -3.3921      1.00000
      3      -2.5306      1.00000
      4      -2.5110      1.00000
      5      -1.3193      1.00000
      6      -0.9169      1.00000
      7       0.6847      1.00000
      8       1.4247      1.00000
      9       3.3925      0.46680
     10       3.5458      0.00837
     11       5.7204     -0.00000
     12       6.0594     -0.00000
     13       8.4112     -0.00000
     14       8.8926      0.00000
     15      10.6012      0.00000
     16      11.1806      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.4138      1.00000
      2      -7.5460      1.00000
      3      -6.0947      1.00000
      4      -4.1755      1.00000
      5      -1.7418      1.00000
      6       0.9569      1.00000
      7       3.9726     -0.00013
      8       6.0141     -0.00000
      9       6.4657     -0.00000
     10       7.1770     -0.00000
     11       7.3303     -0.00000
     12       7.4118     -0.00000
     13       7.5957     -0.00000
     14       8.3860     -0.00000
     15       8.7364      0.00000
     16      10.1076      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4138      1.00000
      2      -7.5460      1.00000
      3      -6.0947      1.00000
      4      -4.1755      1.00000
      5      -1.7418      1.00000
      6       0.9569      1.00000
      7       3.9726     -0.00013
      8       6.0141     -0.00000
      9       6.4657     -0.00000
     10       7.1770     -0.00000
     11       7.3304     -0.00000
     12       7.4118     -0.00000
     13       7.5953     -0.00000
     14       8.3769     -0.00000
     15       8.8704      0.00000
     16      10.0981      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.4138      1.00000
      2      -7.5460      1.00000
      3      -6.0947      1.00000
      4      -4.1755      1.00000
      5      -1.7418      1.00000
      6       0.9569      1.00000
      7       3.9726     -0.00013
      8       6.0141     -0.00000
      9       6.4657     -0.00000
     10       7.1770     -0.00000
     11       7.3302     -0.00000
     12       7.4118     -0.00000
     13       7.5954     -0.00000
     14       8.3544     -0.00000
     15       8.7323     -0.00000
     16      10.0855      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0612      1.00000
      2      -4.1897      1.00000
      3      -2.7486      1.00000
      4      -0.8568      1.00000
      5      -0.0673      1.00000
      6       0.6667      1.00000
      7       1.6899      1.00000
      8       2.5553      1.00000
      9       4.1094     -0.00000
     10       4.3235     -0.00000
     11       4.8948     -0.00000
     12       5.6978     -0.00000
     13       6.6150     -0.00000
     14       7.3835     -0.00000
     15       7.5374     -0.00000
     16       9.3037      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0613      1.00000
      2      -4.1897      1.00000
      3      -2.7486      1.00000
      4      -0.8568      1.00000
      5      -0.0673      1.00000
      6       0.6666      1.00000
      7       1.6899      1.00000
      8       2.5552      1.00000
      9       4.1093     -0.00000
     10       4.3235     -0.00000
     11       4.8948     -0.00000
     12       5.6978     -0.00000
     13       6.6151     -0.00000
     14       7.3836     -0.00000
     15       7.5445     -0.00000
     16       8.9226      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0613      1.00000
      2      -4.1897      1.00000
      3      -2.7486      1.00000
      4      -0.8568      1.00000
      5      -0.0674      1.00000
      6       0.6666      1.00000
      7       1.6899      1.00000
      8       2.5552      1.00000
      9       4.1093     -0.00000
     10       4.3235     -0.00000
     11       4.8948     -0.00000
     12       5.6978     -0.00000
     13       6.6151     -0.00000
     14       7.3838     -0.00000
     15       7.5359     -0.00000
     16       9.2437      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0612      1.00000
      2      -4.1897      1.00000
      3      -2.7486      1.00000
      4      -0.8568      1.00000
      5      -0.0673      1.00000
      6       0.6667      1.00000
      7       1.6899      1.00000
      8       2.5553      1.00000
      9       4.1094     -0.00000
     10       4.3235     -0.00000
     11       4.8948     -0.00000
     12       5.6978     -0.00000
     13       6.6153     -0.00000
     14       7.3839     -0.00000
     15       7.5313     -0.00000
     16       9.0610      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0613      1.00000
      2      -4.1898      1.00000
      3      -2.7486      1.00000
      4      -0.8568      1.00000
      5      -0.0674      1.00000
      6       0.6666      1.00000
      7       1.6899      1.00000
      8       2.5552      1.00000
      9       4.1093     -0.00000
     10       4.3235     -0.00000
     11       4.8948     -0.00000
     12       5.6978     -0.00000
     13       6.6152     -0.00000
     14       7.3850     -0.00000
     15       7.5351     -0.00000
     16       8.8755      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0612      1.00000
      2      -4.1897      1.00000
      3      -2.7486      1.00000
      4      -0.8568      1.00000
      5      -0.0673      1.00000
      6       0.6666      1.00000
      7       1.6899      1.00000
      8       2.5552      1.00000
      9       4.1093     -0.00000
     10       4.3235     -0.00000
     11       4.8948     -0.00000
     12       5.6978     -0.00000
     13       6.6157     -0.00000
     14       7.3844     -0.00000
     15       7.5334     -0.00000
     16       8.9431      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8570      1.00000
      2      -0.8565      1.00000
      3      -0.8264      1.00000
      4      -0.0635      1.00000
      5      -0.0100      1.00000
      6      -0.0096      1.00000
      7       1.0614      1.00000
      8       1.0614      1.00000
      9       1.7600      1.00000
     10       2.7036      1.00001
     11       4.1413     -0.00000
     12       4.1419     -0.00000
     13       5.9977     -0.00000
     14       5.9984     -0.00000
     15       6.0298     -0.00000
     16       8.0690     -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  15.760   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  15.760
 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  15.760  -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  15.760
 total augmentation occupancy for first ion, spin component:           1
117.086 -62.531  -0.000  -0.074   0.000   0.000  -0.025  -0.000
-62.531  33.395   0.000   0.030  -0.000  -0.000   0.015   0.000
 -0.000   0.000   2.093   0.000   0.000  -0.325   0.000  -0.000
 -0.074   0.030   0.000   1.672   0.000  -0.000  -0.257  -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
 -0.025   0.015   0.000  -0.257  -0.000  -0.000   0.040   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
 -0.011   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     34.0099: real time     34.2491
    FORNL :  cpu time      0.3816: real time      0.3863
    FORCOR:  cpu time      1.9655: real time      1.9762
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.128E-03 0.280E-04 0.183E+03   0.479E-13 0.304E-13 -.182E+03   0.136E-03 -.322E-04 -.128E+01
   0.610E-04 -.686E-04 0.902E+02   -.646E-14 -.595E-15 -.910E+02   -.721E-04 0.800E-04 0.782E+00
   0.168E-04 0.337E-04 -.159E-01   -.136E-12 -.808E-13 0.147E-01   -.136E-04 -.390E-04 0.352E-03
   -.974E-04 0.311E-04 -.902E+02   0.138E-12 0.814E-13 0.910E+02   0.120E-03 -.471E-04 -.777E+00
   0.882E-04 -.587E-04 -.183E+03   -.529E-13 -.273E-13 0.182E+03   -.975E-04 0.624E-04 0.128E+01
 -----------------------------------------------------------------------------------------------
   -.635E-04 -.362E-04 -.945E-03   -.971E-14 0.313E-14 0.000E+00   0.725E-04 0.241E-04 -.239E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000003     -0.000002     -0.036347
      0.00000      0.00000      2.32749        -0.000012      0.000013     -0.074830
      1.42873      0.82488      4.66622         0.000001     -0.000003     -0.000523
      2.85746      1.64976      7.00494         0.000019     -0.000013      0.079862
      0.00000      0.00000      9.33366        -0.000010      0.000005      0.031839
 -----------------------------------------------------------------------------------
    total drift:                                0.000012     -0.000012     -0.001259


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.14411163 eV

  energy  without entropy=      -14.13305933  energy(sigma->0) =      -14.14042753
 
 d Force = 0.1125006E-02[ 0.909E-03, 0.134E-02]  d Energy = 0.1169636E-02-0.446E-04
 d Force = 0.1249945E+01[ 0.125E+01, 0.125E+01]  d Ewald  = 0.1249945E+01-0.434E-07


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


    POTLOK:  cpu time      1.9709: real time      1.9814


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.627E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.8770
 eigenvalue spectrum of G is  2.8770


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


    WAVPRE:  cpu time      0.0060: real time      0.0554
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0343: real time      0.0344
    POTLOK:  cpu time      1.9678: real time      1.9789
    EDDIAG:  cpu time     40.4725: real time     40.7920
    CHARGE:  cpu time      0.1147: real time      0.1158
 writing wavefunctions
     LOOP+:  cpu time    549.0016: real time    553.5903


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


    POTLOK:  cpu time      0.7267: real time      0.7328
    SETDIJ:  cpu time      1.2448: real time      1.2502
    TRIAL :  cpu time     40.6157: real time     40.9450
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1155: real time      0.1167
    --------------------------------------------
      LOOP:  cpu time     42.7069: real time     43.0496

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3080778E-02  (-0.2003220E-02)
 number of electron      15.0000000 magnetization      -0.0005452
 augmentation part       -0.0025595 magnetization      -0.0000031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.61705674
  -Hartree energ DENC   =      -700.74802480
  -exchange      EXHF   =        33.35573906
  -V(xc)+E(xc)   XCENC  =       -83.54126204
  PAW double counting   =    103340.11990042  -103239.17133984
  entropy T*S    EENTRO =        -0.01109696
  eigenvalues    EBANDS =       -35.34336727
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14102461 eV

  energy without entropy =      -14.12992765  energy(sigma->0) =      -14.13732562
  exchange ACFDT corr.  =        -0.01144186  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7293
    SETDIJ:  cpu time      1.2439: real time      1.2493
    TRIAL :  cpu time     40.4939: real time     40.8154
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1145: real time      0.1156
    --------------------------------------------
      LOOP:  cpu time     42.5780: real time     42.9115

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1582004E-02  (-0.1590310E-02)
 number of electron      15.0000000 magnetization      -0.0005519
 augmentation part       -0.0025465 magnetization      -0.0000039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.61705674
  -Hartree energ DENC   =      -700.34902818
  -exchange      EXHF   =        33.35503356
  -V(xc)+E(xc)   XCENC  =       -83.54149826
  PAW double counting   =    103333.37880040  -103232.43021560
  entropy T*S    EENTRO =        -0.01110792
  eigenvalues    EBANDS =       -35.74304256
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14260661 eV

  energy without entropy =      -14.13149870  energy(sigma->0) =      -14.13890398
  exchange ACFDT corr.  =        -0.01144037  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7241: real time      0.7295
    SETDIJ:  cpu time      1.2432: real time      1.2487
    TRIAL :  cpu time     40.6011: real time     40.9308
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1152: real time      0.1163
    --------------------------------------------
      LOOP:  cpu time     42.6857: real time     43.0274

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1238985E-02  (-0.1007319E-02)
 number of electron      15.0000000 magnetization      -0.0005586
 augmentation part       -0.0025333 magnetization      -0.0000041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.61705674
  -Hartree energ DENC   =      -700.22965277
  -exchange      EXHF   =        33.35491208
  -V(xc)+E(xc)   XCENC  =       -83.54147318
  PAW double counting   =    103329.53360476  -103228.58506306
  entropy T*S    EENTRO =        -0.01114243
  eigenvalues    EBANDS =       -35.86350650
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14384560 eV

  energy without entropy =      -14.13270317  energy(sigma->0) =      -14.14013146
  exchange ACFDT corr.  =        -0.01146866  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7231: real time      0.7285
    SETDIJ:  cpu time      1.2438: real time      1.2493
    TRIAL :  cpu time     40.6811: real time     41.0106
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1149: real time      0.1160
    --------------------------------------------
      LOOP:  cpu time     42.7646: real time     43.1061

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7703964E-03  (-0.5108541E-03)
 number of electron      15.0000000 magnetization      -0.0005651
 augmentation part       -0.0025183 magnetization      -0.0000033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.61705674
  -Hartree energ DENC   =      -700.43910305
  -exchange      EXHF   =        33.35533055
  -V(xc)+E(xc)   XCENC  =       -83.54123063
  PAW double counting   =    103333.41807526  -103232.46948817
  entropy T*S    EENTRO =        -0.01117438
  eigenvalues    EBANDS =       -35.65549851
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14461600 eV

  energy without entropy =      -14.13344161  energy(sigma->0) =      -14.14089120
  exchange ACFDT corr.  =        -0.01151715  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7247: real time      0.7300
    SETDIJ:  cpu time      1.2440: real time      1.2495
    TRIAL :  cpu time     40.4930: real time     40.8191
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1148: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     42.5781: real time     42.9161

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3699137E-03  (-0.2486035E-03)
 number of electron      15.0000000 magnetization      -0.0005713
 augmentation part       -0.0025013 magnetization      -0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.61705674
  -Hartree energ DENC   =      -700.61624383
  -exchange      EXHF   =        33.35540923
  -V(xc)+E(xc)   XCENC  =       -83.54113071
  PAW double counting   =    103346.57825557  -103245.62961049
  entropy T*S    EENTRO =        -0.01119094
  eigenvalues    EBANDS =       -35.47893228
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14498591 eV

  energy without entropy =      -14.13379497  energy(sigma->0) =      -14.14125560
  exchange ACFDT corr.  =        -0.01155436  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7243: real time      0.7296
    SETDIJ:  cpu time      1.2456: real time      1.2511
    TRIAL :  cpu time     40.6176: real time     40.9476
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1148: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     42.7039: real time     43.0459

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1916514E-03  (-0.1433057E-03)
 number of electron      15.0000000 magnetization      -0.0005780
 augmentation part       -0.0024853 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.61705674
  -Hartree energ DENC   =      -700.57828425
  -exchange      EXHF   =        33.35487461
  -V(xc)+E(xc)   XCENC  =       -83.54128554
  PAW double counting   =    103366.66952297  -103265.72081554
  entropy T*S    EENTRO =        -0.01119993
  eigenvalues    EBANDS =       -35.51643986
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14517756 eV

  energy without entropy =      -14.13397763  energy(sigma->0) =      -14.14144425
  exchange ACFDT corr.  =        -0.01156882  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7233: real time      0.7287
    SETDIJ:  cpu time      1.2434: real time      1.2486
    TRIAL :  cpu time     40.5520: real time     40.8826
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1149: real time      0.1160
    --------------------------------------------
      LOOP:  cpu time     42.6352: real time     42.9775

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1073451E-03  (-0.7519704E-04)
 number of electron      15.0000000 magnetization      -0.0005852
 augmentation part       -0.0024718 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.61705674
  -Hartree energ DENC   =      -700.45237868
  -exchange      EXHF   =        33.35422802
  -V(xc)+E(xc)   XCENC  =       -83.54149827
  PAW double counting   =    103388.05429930  -103287.10558758
  entropy T*S    EENTRO =        -0.01121217
  eigenvalues    EBANDS =       -35.64158875
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14528491 eV

  energy without entropy =      -14.13407274  energy(sigma->0) =      -14.14154752
  exchange ACFDT corr.  =        -0.01157433  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7241: real time      0.7295
    SETDIJ:  cpu time      1.2430: real time      1.2484
    TRIAL :  cpu time     40.5302: real time     40.8593
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1143: real time      0.1154
    --------------------------------------------
      LOOP:  cpu time     42.6132: real time     42.9544

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6002127E-04  (-0.5071856E-04)
 number of electron      15.0000000 magnetization      -0.0005928
 augmentation part       -0.0024606 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.61705674
  -Hartree energ DENC   =      -700.40170587
  -exchange      EXHF   =        33.35393862
  -V(xc)+E(xc)   XCENC  =       -83.54158553
  PAW double counting   =    103406.83810083  -103305.88936210
  entropy T*S    EENTRO =        -0.01122855
  eigenvalues    EBANDS =       -35.69195969
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14534493 eV

  energy without entropy =      -14.13411637  energy(sigma->0) =      -14.14160208
  exchange ACFDT corr.  =        -0.01158606  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7240: real time      0.7293
    SETDIJ:  cpu time      1.2425: real time      1.2481
    TRIAL :  cpu time     40.5922: real time     40.9223
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1148: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     42.6754: real time     43.0176

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4175150E-04  (-0.3093140E-04)
 number of electron      15.0000000 magnetization      -0.0006006
 augmentation part       -0.0024507 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.61705674
  -Hartree energ DENC   =      -700.43591017
  -exchange      EXHF   =        33.35398664
  -V(xc)+E(xc)   XCENC  =       -83.54155073
  PAW double counting   =    103422.39301636  -103321.44428047
  entropy T*S    EENTRO =        -0.01124392
  eigenvalues    EBANDS =       -35.65786074
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14538668 eV

  energy without entropy =      -14.13414276  energy(sigma->0) =      -14.14163871
  exchange ACFDT corr.  =        -0.01160509  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7236: real time      0.7289
    SETDIJ:  cpu time      1.2429: real time      1.2483
    TRIAL :  cpu time     40.5024: real time     40.8290
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1151: real time      0.1162
    --------------------------------------------
      LOOP:  cpu time     42.5856: real time     42.9242

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2471093E-04  (-0.1716179E-04)
 number of electron      15.0000000 magnetization      -0.0006081
 augmentation part       -0.0024418 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.61705674
  -Hartree energ DENC   =      -700.47511254
  -exchange      EXHF   =        33.35409480
  -V(xc)+E(xc)   XCENC  =       -83.54149810
  PAW double counting   =    103435.59538457  -103334.64666612
  entropy T*S    EENTRO =        -0.01125558
  eigenvalues    EBANDS =       -35.61881107
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14541139 eV

  energy without entropy =      -14.13415581  energy(sigma->0) =      -14.14165953
  exchange ACFDT corr.  =        -0.01162419  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7229: real time      0.7284
    SETDIJ:  cpu time      1.2411: real time      1.2467
    TRIAL :  cpu time     40.7089: real time     41.0394
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1149: real time      0.1160
    --------------------------------------------
      LOOP:  cpu time     42.7896: real time     43.1322

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1413340E-04  (-0.9818851E-05)
 number of electron      15.0000000 magnetization      -0.0006153
 augmentation part       -0.0024336 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.61705674
  -Hartree energ DENC   =      -700.47647154
  -exchange      EXHF   =        33.35410308
  -V(xc)+E(xc)   XCENC  =       -83.54148643
  PAW double counting   =    103447.32166870  -103346.37294479
  entropy T*S    EENTRO =        -0.01126496
  eigenvalues    EBANDS =       -35.61747996
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14542552 eV

  energy without entropy =      -14.13416057  energy(sigma->0) =      -14.14167054
  exchange ACFDT corr.  =        -0.01163909  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7288
    SETDIJ:  cpu time      1.2428: real time      1.2483
    TRIAL :  cpu time     40.6107: real time     40.9413
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.5847: real time     40.9076
    CHARGE:  cpu time      0.1148: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     83.2784: real time     83.9438

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7883093E-05  (-0.5217922E-05)
 number of electron      15.0000000 magnetization      -0.0006223
 augmentation part       -0.0024260 magnetization      -0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.61705674
  -Hartree energ DENC   =      -700.45920238
  -exchange      EXHF   =        33.35399235
  -V(xc)+E(xc)   XCENC  =       -83.54150170
  PAW double counting   =    103458.21014498  -103357.26144812
  entropy T*S    EENTRO =        -0.01127404
  eigenvalues    EBANDS =       -35.63464587
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14543341 eV

  energy without entropy =      -14.13415937  energy(sigma->0) =      -14.14167539
  exchange ACFDT corr.  =        -0.01165096  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9792


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7906       2 -69.8661       3 -69.6758       4 -69.8664       5 -69.7901
 
 
 
 E-fermi :   3.3768     XC(G=0):  -5.1137     alpha+bet : -8.9779

 Fermi energy:         3.3767929554

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8959      1.00000
      2     -10.0651      1.00000
      3      -8.6137      1.00000
      4      -6.7076      1.00000
      5      -4.3207      1.00000
      6      -1.5554      1.00000
      7       1.6021      1.00000
      8       4.6761     -0.00000
      9       5.4085     -0.00000
     10       7.9314     -0.00000
     11       8.0060     -0.00000
     12      11.9003      0.00000
     13      12.1970      0.00000
     14      16.0748      0.00000
     15      16.3068      0.00000
     16      16.6311      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0623      1.00000
      2      -9.2296      1.00000
      3      -7.7752      1.00000
      4      -5.8573      1.00000
      5      -3.4557      1.00000
      6      -0.7082      1.00000
      7       2.4495      1.00000
      8       5.3904     -0.00000
      9       6.1016     -0.00000
     10       8.4831     -0.00000
     11       8.6390     -0.00000
     12       9.7024      0.00000
     13      10.1920      0.00000
     14      11.3648      0.00000
     15      12.5165      0.00000
     16      12.7877      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0623      1.00000
      2      -9.2296      1.00000
      3      -7.7752      1.00000
      4      -5.8573      1.00000
      5      -3.4557      1.00000
      6      -0.7082      1.00000
      7       2.4495      1.00000
      8       5.3904     -0.00000
      9       6.1016     -0.00000
     10       8.4831     -0.00000
     11       8.6390     -0.00000
     12       9.7024      0.00000
     13      10.1929      0.00000
     14      11.3749      0.00000
     15      12.7223      0.00000
     16      12.9516      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0623      1.00000
      2      -9.2296      1.00000
      3      -7.7752      1.00000
      4      -5.8573      1.00000
      5      -3.4557      1.00000
      6      -0.7082      1.00000
      7       2.4495      1.00000
      8       5.3904     -0.00000
      9       6.1016     -0.00000
     10       8.4831     -0.00000
     11       8.6390     -0.00000
     12       9.7024      0.00000
     13      10.1921      0.00000
     14      11.3650      0.00000
     15      12.5192      0.00000
     16      12.8241      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5587      1.00000
      2      -6.7188      1.00000
      3      -5.2574      1.00000
      4      -3.3108      1.00000
      5      -0.9143      1.00000
      6       1.6244      1.00000
      7       2.5075      1.00000
      8       3.4294      0.28369
      9       4.7603     -0.00000
     10       5.1294     -0.00000
     11       6.5793     -0.00000
     12       7.7027     -0.00000
     13       8.2094     -0.00000
     14       8.7203     -0.00000
     15      10.5358      0.00000
     16      10.8618      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5587      1.00000
      2      -6.7188      1.00000
      3      -5.2574      1.00000
      4      -3.3108      1.00000
      5      -0.9143      1.00000
      6       1.6244      1.00000
      7       2.5075      1.00000
      8       3.4294      0.28342
      9       4.7603     -0.00000
     10       5.1294     -0.00000
     11       6.5793     -0.00000
     12       7.7027     -0.00000
     13       8.2093     -0.00000
     14       8.7203     -0.00000
     15      10.5296      0.00000
     16      10.8515      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5587      1.00000
      2      -6.7188      1.00000
      3      -5.2574      1.00000
      4      -3.3108      1.00000
      5      -0.9143      1.00000
      6       1.6244      1.00000
      7       2.5075      1.00000
      8       3.4294      0.28341
      9       4.7603     -0.00000
     10       5.1294     -0.00000
     11       6.5793     -0.00000
     12       7.7027     -0.00000
     13       8.2093     -0.00000
     14       8.7203     -0.00000
     15      10.5413      0.00000
     16      10.8721      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3824      1.00000
      2      -3.3700      1.00000
      3      -2.5475      1.00000
      4      -2.5184      1.00000
      5      -1.3226      1.00000
      6      -0.9195      1.00000
      7       0.7029      1.00000
      8       1.4431      1.00000
      9       3.3954      0.42472
     10       3.5397      0.00467
     11       5.7281     -0.00000
     12       6.0607     -0.00000
     13       8.3983     -0.00000
     14       8.8847      0.00000
     15      10.5599      0.00000
     16      11.1735      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3824      1.00000
      2      -3.3700      1.00000
      3      -2.5475      1.00000
      4      -2.5184      1.00000
      5      -1.3226      1.00000
      6      -0.9194      1.00000
      7       0.7029      1.00000
      8       1.4431      1.00000
      9       3.3954      0.42493
     10       3.5397      0.00463
     11       5.7281     -0.00000
     12       6.0607     -0.00000
     13       8.3980     -0.00000
     14       8.8847      0.00000
     15      10.5751      0.00000
     16      11.3826      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3824      1.00000
      2      -3.3699      1.00000
      3      -2.5475      1.00000
      4      -2.5184      1.00000
      5      -1.3226      1.00000
      6      -0.9194      1.00000
      7       0.7029      1.00000
      8       1.4431      1.00000
      9       3.3954      0.42495
     10       3.5397      0.00462
     11       5.7281     -0.00000
     12       6.0607     -0.00000
     13       8.3981     -0.00000
     14       8.8850      0.00000
     15      10.5662      0.00000
     16      10.7758      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3932      1.00000
      2      -7.5568      1.00000
      3      -6.0976      1.00000
      4      -4.1568      1.00000
      5      -1.7444      1.00000
      6       0.9609      1.00000
      7       3.9637     -0.00013
      8       6.0240     -0.00000
      9       6.4782     -0.00000
     10       7.1707     -0.00000
     11       7.3442     -0.00000
     12       7.3938     -0.00000
     13       7.5925     -0.00000
     14       8.3531     -0.00000
     15       8.7492     -0.00000
     16      10.0745      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3932      1.00000
      2      -7.5568      1.00000
      3      -6.0976      1.00000
      4      -4.1568      1.00000
      5      -1.7444      1.00000
      6       0.9609      1.00000
      7       3.9637     -0.00013
      8       6.0240     -0.00000
      9       6.4782     -0.00000
     10       7.1707     -0.00000
     11       7.3443     -0.00000
     12       7.3938     -0.00000
     13       7.5922     -0.00000
     14       8.3594     -0.00000
     15       8.7334     -0.00000
     16      10.0799      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3932      1.00000
      2      -7.5568      1.00000
      3      -6.0976      1.00000
      4      -4.1568      1.00000
      5      -1.7444      1.00000
      6       0.9609      1.00000
      7       3.9637     -0.00013
      8       6.0240     -0.00000
      9       6.4782     -0.00000
     10       7.1707     -0.00000
     11       7.3442     -0.00000
     12       7.3938     -0.00000
     13       7.5922     -0.00000
     14       8.3556     -0.00000
     15       8.7424     -0.00000
     16      10.0812      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0406      1.00000
      2      -4.2012      1.00000
      3      -2.7520      1.00000
      4      -0.8390      1.00000
      5      -0.0451      1.00000
      6       0.6553      1.00000
      7       1.6871      1.00000
      8       2.5514      1.00000
      9       4.1175     -0.00000
     10       4.3376     -0.00000
     11       4.9113     -0.00000
     12       5.6899     -0.00000
     13       6.6105     -0.00000
     14       7.3787     -0.00000
     15       7.5203     -0.00000
     16       8.9163      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0406      1.00000
      2      -4.2012      1.00000
      3      -2.7520      1.00000
      4      -0.8390      1.00000
      5      -0.0451      1.00000
      6       0.6554      1.00000
      7       1.6871      1.00000
      8       2.5514      1.00000
      9       4.1175     -0.00000
     10       4.3376     -0.00000
     11       4.9113     -0.00000
     12       5.6899     -0.00000
     13       6.6103     -0.00000
     14       7.3789     -0.00000
     15       7.5210     -0.00000
     16       8.9066      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0406      1.00000
      2      -4.2012      1.00000
      3      -2.7520      1.00000
      4      -0.8390      1.00000
      5      -0.0451      1.00000
      6       0.6554      1.00000
      7       1.6871      1.00000
      8       2.5515      1.00000
      9       4.1175     -0.00000
     10       4.3376     -0.00000
     11       4.9113     -0.00000
     12       5.6899     -0.00000
     13       6.6105     -0.00000
     14       7.3785     -0.00000
     15       7.5208     -0.00000
     16       8.9390      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0406      1.00000
      2      -4.2012      1.00000
      3      -2.7520      1.00000
      4      -0.8390      1.00000
      5      -0.0451      1.00000
      6       0.6553      1.00000
      7       1.6871      1.00000
      8       2.5514      1.00000
      9       4.1175     -0.00000
     10       4.3376     -0.00000
     11       4.9113     -0.00000
     12       5.6899     -0.00000
     13       6.6108     -0.00000
     14       7.3787     -0.00000
     15       7.5212     -0.00000
     16       8.8761      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0406      1.00000
      2      -4.2012      1.00000
      3      -2.7520      1.00000
      4      -0.8390      1.00000
      5      -0.0451      1.00000
      6       0.6554      1.00000
      7       1.6871      1.00000
      8       2.5514      1.00000
      9       4.1175     -0.00000
     10       4.3376     -0.00000
     11       4.9113     -0.00000
     12       5.6899     -0.00000
     13       6.6103     -0.00000
     14       7.3784     -0.00000
     15       7.5211     -0.00000
     16       8.9322      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0406      1.00000
      2      -4.2012      1.00000
      3      -2.7520      1.00000
      4      -0.8390      1.00000
      5      -0.0451      1.00000
      6       0.6554      1.00000
      7       1.6871      1.00000
      8       2.5514      1.00000
      9       4.1175     -0.00000
     10       4.3376     -0.00000
     11       4.9113     -0.00000
     12       5.6899     -0.00000
     13       6.6103     -0.00000
     14       7.3792     -0.00000
     15       7.5215     -0.00000
     16       8.9468      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8389      1.00000
      2      -0.8366      1.00000
      3      -0.8032      1.00000
      4      -0.0632      1.00000
      5      -0.0276      1.00000
      6      -0.0252      1.00000
      7       1.0578      1.00000
      8       1.0592      1.00000
      9       1.7595      1.00000
     10       2.7213      1.00002
     11       4.1577     -0.00000
     12       4.1583     -0.00000
     13       5.9960     -0.00000
     14       5.9992     -0.00000
     15       6.0177     -0.00000
     16       8.0850     -0.00000
 Fermi energy:         3.3767929554

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8961      1.00000
      2     -10.0655      1.00000
      3      -8.6139      1.00000
      4      -6.7078      1.00000
      5      -4.3210      1.00000
      6      -1.5556      1.00000
      7       1.6019      1.00000
      8       4.6759     -0.00000
      9       5.4084     -0.00000
     10       7.9313     -0.00000
     11       8.0059     -0.00000
     12      11.9002      0.00000
     13      12.1969      0.00000
     14      16.0649      0.00000
     15      16.4219      0.00000
     16      16.9100      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0625      1.00000
      2      -9.2300      1.00000
      3      -7.7754      1.00000
      4      -5.8575      1.00000
      5      -3.4560      1.00000
      6      -0.7084      1.00000
      7       2.4493      1.00000
      8       5.3902     -0.00000
      9       6.1016     -0.00000
     10       8.4830     -0.00000
     11       8.6389     -0.00000
     12       9.7022      0.00000
     13      10.1916      0.00000
     14      11.3649      0.00000
     15      12.5220      0.00000
     16      12.8499      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0625      1.00000
      2      -9.2300      1.00000
      3      -7.7754      1.00000
      4      -5.8575      1.00000
      5      -3.4560      1.00000
      6      -0.7084      1.00000
      7       2.4493      1.00000
      8       5.3902     -0.00000
      9       6.1016     -0.00000
     10       8.4830     -0.00000
     11       8.6389     -0.00000
     12       9.7022      0.00000
     13      10.1914      0.00000
     14      11.3646      0.00000
     15      12.5237      0.00000
     16      12.8449      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0625      1.00000
      2      -9.2300      1.00000
      3      -7.7754      1.00000
      4      -5.8575      1.00000
      5      -3.4560      1.00000
      6      -0.7084      1.00000
      7       2.4493      1.00000
      8       5.3902     -0.00000
      9       6.1016     -0.00000
     10       8.4830     -0.00000
     11       8.6389     -0.00000
     12       9.7022      0.00000
     13      10.1913      0.00000
     14      11.3647      0.00000
     15      12.5251      0.00000
     16      12.8547      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5589      1.00000
      2      -6.7192      1.00000
      3      -5.2576      1.00000
      4      -3.3110      1.00000
      5      -0.9146      1.00000
      6       1.6242      1.00000
      7       2.5072      1.00000
      8       3.4288      0.28574
      9       4.7599     -0.00000
     10       5.1292     -0.00000
     11       6.5791     -0.00000
     12       7.7025     -0.00000
     13       8.2093     -0.00000
     14       8.7200     -0.00000
     15      10.5391      0.00000
     16      10.8671      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5589      1.00000
      2      -6.7192      1.00000
      3      -5.2576      1.00000
      4      -3.3110      1.00000
      5      -0.9146      1.00000
      6       1.6242      1.00000
      7       2.5072      1.00000
      8       3.4287      0.28592
      9       4.7599     -0.00000
     10       5.1292     -0.00000
     11       6.5791     -0.00000
     12       7.7025     -0.00000
     13       8.2093     -0.00000
     14       8.7200     -0.00000
     15      10.5320      0.00000
     16      10.8529      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5589      1.00000
      2      -6.7192      1.00000
      3      -5.2576      1.00000
      4      -3.3110      1.00000
      5      -0.9146      1.00000
      6       1.6242      1.00000
      7       2.5072      1.00000
      8       3.4287      0.28620
      9       4.7599     -0.00000
     10       5.1292     -0.00000
     11       6.5791     -0.00000
     12       7.7025     -0.00000
     13       8.2093     -0.00000
     14       8.7200     -0.00000
     15      10.5414      0.00000
     16      10.8699      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3827      1.00000
      2      -3.3702      1.00000
      3      -2.5480      1.00000
      4      -2.5189      1.00000
      5      -1.3229      1.00000
      6      -0.9197      1.00000
      7       0.7028      1.00000
      8       1.4427      1.00000
      9       3.3948      0.42696
     10       3.5395      0.00495
     11       5.7278     -0.00000
     12       6.0605     -0.00000
     13       8.3980     -0.00000
     14       8.8860      0.00000
     15      10.5988      0.00000
     16      11.2922      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3827      1.00000
      2      -3.3702      1.00000
      3      -2.5480      1.00000
      4      -2.5189      1.00000
      5      -1.3229      1.00000
      6      -0.9197      1.00000
      7       0.7028      1.00000
      8       1.4426      1.00000
      9       3.3948      0.42718
     10       3.5395      0.00497
     11       5.7278     -0.00000
     12       6.0605     -0.00000
     13       8.3978     -0.00000
     14       8.8851      0.00000
     15      10.5001      0.00000
     16      10.5904      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3827      1.00000
      2      -3.3702      1.00000
      3      -2.5481      1.00000
      4      -2.5189      1.00000
      5      -1.3229      1.00000
      6      -0.9197      1.00000
      7       0.7028      1.00000
      8       1.4426      1.00000
      9       3.3947      0.42721
     10       3.5394      0.00498
     11       5.7278     -0.00000
     12       6.0605     -0.00000
     13       8.3978     -0.00000
     14       8.8847      0.00000
     15      10.5553      0.00000
     16      10.6186      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3934      1.00000
      2      -7.5571      1.00000
      3      -6.0978      1.00000
      4      -4.1570      1.00000
      5      -1.7447      1.00000
      6       0.9607      1.00000
      7       3.9635     -0.00013
      8       6.0237     -0.00000
      9       6.4779     -0.00000
     10       7.1703     -0.00000
     11       7.3441     -0.00000
     12       7.3934     -0.00000
     13       7.5922     -0.00000
     14       8.3529     -0.00000
     15       8.7305     -0.00000
     16      10.1014      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3935      1.00000
      2      -7.5571      1.00000
      3      -6.0978      1.00000
      4      -4.1570      1.00000
      5      -1.7447      1.00000
      6       0.9607      1.00000
      7       3.9635     -0.00013
      8       6.0237     -0.00000
      9       6.4779     -0.00000
     10       7.1703     -0.00000
     11       7.3441     -0.00000
     12       7.3934     -0.00000
     13       7.5921     -0.00000
     14       8.3534     -0.00000
     15       8.7447     -0.00000
     16      10.0955      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3935      1.00000
      2      -7.5571      1.00000
      3      -6.0978      1.00000
      4      -4.1570      1.00000
      5      -1.7447      1.00000
      6       0.9607      1.00000
      7       3.9635     -0.00013
      8       6.0237     -0.00000
      9       6.4779     -0.00000
     10       7.1703     -0.00000
     11       7.3441     -0.00000
     12       7.3934     -0.00000
     13       7.5921     -0.00000
     14       8.3472     -0.00000
     15       8.7303     -0.00000
     16      10.0828      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0408      1.00000
      2      -4.2016      1.00000
      3      -2.7522      1.00000
      4      -0.8392      1.00000
      5      -0.0454      1.00000
      6       0.6549      1.00000
      7       1.6867      1.00000
      8       2.5511      1.00000
      9       4.1172     -0.00000
     10       4.3374     -0.00000
     11       4.9111     -0.00000
     12       5.6895     -0.00000
     13       6.6100     -0.00000
     14       7.3781     -0.00000
     15       7.5215     -0.00000
     16       9.1384      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0408      1.00000
      2      -4.2016      1.00000
      3      -2.7522      1.00000
      4      -0.8392      1.00000
      5      -0.0454      1.00000
      6       0.6549      1.00000
      7       1.6867      1.00000
      8       2.5511      1.00000
      9       4.1172     -0.00000
     10       4.3374     -0.00000
     11       4.9111     -0.00000
     12       5.6895     -0.00000
     13       6.6100     -0.00000
     14       7.3781     -0.00000
     15       7.5234     -0.00000
     16       8.8934      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0408      1.00000
      2      -4.2016      1.00000
      3      -2.7522      1.00000
      4      -0.8392      1.00000
      5      -0.0454      1.00000
      6       0.6549      1.00000
      7       1.6867      1.00000
      8       2.5511      1.00000
      9       4.1172     -0.00000
     10       4.3374     -0.00000
     11       4.9111     -0.00000
     12       5.6895     -0.00000
     13       6.6100     -0.00000
     14       7.3782     -0.00000
     15       7.5210     -0.00000
     16       9.1072      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0408      1.00000
      2      -4.2016      1.00000
      3      -2.7522      1.00000
      4      -0.8392      1.00000
      5      -0.0454      1.00000
      6       0.6549      1.00000
      7       1.6867      1.00000
      8       2.5511      1.00000
      9       4.1172     -0.00000
     10       4.3374     -0.00000
     11       4.9111     -0.00000
     12       5.6895     -0.00000
     13       6.6100     -0.00000
     14       7.3781     -0.00000
     15       7.5196     -0.00000
     16       8.9241      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0408      1.00000
      2      -4.2016      1.00000
      3      -2.7522      1.00000
      4      -0.8392      1.00000
      5      -0.0454      1.00000
      6       0.6549      1.00000
      7       1.6867      1.00000
      8       2.5511      1.00000
      9       4.1172     -0.00000
     10       4.3374     -0.00000
     11       4.9111     -0.00000
     12       5.6895     -0.00000
     13       6.6100     -0.00000
     14       7.3786     -0.00000
     15       7.5207     -0.00000
     16       8.8736      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0408      1.00000
      2      -4.2016      1.00000
      3      -2.7522      1.00000
      4      -0.8392      1.00000
      5      -0.0454      1.00000
      6       0.6549      1.00000
      7       1.6867      1.00000
      8       2.5511      1.00000
      9       4.1172     -0.00000
     10       4.3374     -0.00000
     11       4.9111     -0.00000
     12       5.6895     -0.00000
     13       6.6101     -0.00000
     14       7.3784     -0.00000
     15       7.5203     -0.00000
     16       8.9240      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8392      1.00000
      2      -0.8369      1.00000
      3      -0.8034      1.00000
      4      -0.0636      1.00000
      5      -0.0280      1.00000
      6      -0.0256      1.00000
      7       1.0576      1.00000
      8       1.0590      1.00000
      9       1.7594      1.00000
     10       2.7212      1.00002
     11       4.1574     -0.00000
     12       4.1580     -0.00000
     13       5.9956     -0.00000
     14       5.9988     -0.00000
     15       6.0175     -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  13.764   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.764  23.489   0.000  -0.004   0.000   0.000  -0.012   0.000
  0.000   0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.470  -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
 -0.007  -0.012  -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  13.764  -0.000  -0.002   0.000  -0.000  -0.007   0.000
 13.764  23.490  -0.000  -0.004   0.000  -0.000  -0.012   0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.470  -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
 -0.007  -0.012  -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
117.125 -62.553   0.000  -0.045   0.000  -0.000  -0.030  -0.000
-62.553  33.408  -0.000   0.015  -0.000   0.000   0.018   0.000
  0.000  -0.000   2.097  -0.000  -0.000  -0.325   0.000   0.000
 -0.045   0.015  -0.000   1.682  -0.000   0.000  -0.259  -0.000
  0.000  -0.000  -0.000  -0.000   2.097  -0.000   0.000  -0.325
 -0.000   0.000  -0.325   0.000  -0.000   0.051  -0.000   0.000
 -0.030   0.018   0.000  -0.259   0.000  -0.000   0.040   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     33.5835: real time     33.8207
    FORNL :  cpu time      0.3818: real time      0.3865
    FORCOR:  cpu time      1.9635: real time      1.9746
    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
 -----------------------------------------------------------------------------------------------
   -.225E-04 0.419E-05 0.183E+03   0.482E-13 0.289E-13 -.182E+03   0.223E-04 -.577E-05 -.135E+01
   0.511E-04 -.166E-04 0.895E+02   -.990E-14 -.114E-14 -.904E+02   -.550E-04 0.294E-04 0.881E+00
   -.161E-06 -.139E-04 -.828E-01   -.132E-12 -.806E-13 0.773E-01   -.377E-05 0.148E-04 0.539E-02
   -.532E-04 0.309E-04 -.896E+02   0.135E-12 0.829E-13 0.905E+02   0.598E-04 -.403E-04 -.862E+00
   0.541E-04 -.249E-04 -.183E+03   -.513E-13 -.269E-13 0.181E+03   -.581E-04 0.298E-04 0.133E+01
 -----------------------------------------------------------------------------------------------
   0.308E-04 -.216E-04 -.197E-02   -.971E-14 0.313E-14 0.000E+00   -.349E-04 0.279E-04 0.482E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000003     -0.058952
      0.00000      0.00000      2.31711        -0.000002      0.000012     -0.014615
      1.42873      0.82488      4.66614        -0.000004     -0.000001      0.000142
      2.85746      1.64976      7.01603         0.000008     -0.000010      0.030678
      0.00000      0.00000      9.33808        -0.000002      0.000003      0.042747
 -----------------------------------------------------------------------------------
    total drift:                               -0.000005      0.000007     -0.002006


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.14543341 eV

  energy  without entropy=      -14.13415937  energy(sigma->0) =      -14.14167539
 
 d Force = 0.1241941E-02[ 0.681E-03, 0.180E-02]  d Energy = 0.1321771E-02-0.798E-04
 d Force = 0.2750443E+01[ 0.274E+01, 0.276E+01]  d Ewald  = 0.2750443E+01-0.461E-06


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


    POTLOK:  cpu time      1.9667: real time      1.9774


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.144E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.7743
 eigenvalue spectrum of G is  3.7743


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


    WAVPRE:  cpu time      0.0061: real time      0.0415
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0344: real time      0.0345
    POTLOK:  cpu time      1.9668: real time      1.9779
    EDDIAG:  cpu time     40.3721: real time     40.6928
    CHARGE:  cpu time      0.1146: real time      0.1158
 writing wavefunctions
     LOOP+:  cpu time    633.2354: real time    638.4659


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


    POTLOK:  cpu time      0.7243: real time      0.7296
    SETDIJ:  cpu time      1.2423: real time      1.2477
    TRIAL :  cpu time     40.4783: real time     40.8096
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1151: real time      0.1163
    --------------------------------------------
      LOOP:  cpu time     42.5642: real time     42.9080

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4596054E-03  (-0.4871894E-03)
 number of electron      15.0000000 magnetization      -0.0006677
 augmentation part       -0.0024840 magnetization      -0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.30959804
  -Hartree energ DENC   =      -699.55659258
  -exchange      EXHF   =        33.35164811
  -V(xc)+E(xc)   XCENC  =       -83.54225065
  PAW double counting   =    103427.41565605  -103326.46674480
  entropy T*S    EENTRO =        -0.01130164
  eigenvalues    EBANDS =       -35.22634059
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14496592 eV

  energy without entropy =      -14.13366428  energy(sigma->0) =      -14.14119870
  exchange ACFDT corr.  =        -0.01172390  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7234: real time      0.7287
    SETDIJ:  cpu time      1.2429: real time      1.2484
    TRIAL :  cpu time     40.5406: real time     40.8632
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1142: real time      0.1153
    --------------------------------------------
      LOOP:  cpu time     42.6228: real time     42.9573

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3128800E-03  (-0.2460886E-03)
 number of electron      15.0000000 magnetization      -0.0006730
 augmentation part       -0.0024798 magnetization      -0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.30959804
  -Hartree energ DENC   =      -699.15633639
  -exchange      EXHF   =        33.35040610
  -V(xc)+E(xc)   XCENC  =       -83.54272264
  PAW double counting   =    103427.63091272  -103326.68197848
  entropy T*S    EENTRO =        -0.01129657
  eigenvalues    EBANDS =       -35.62524075
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14527880 eV

  energy without entropy =      -14.13398223  energy(sigma->0) =      -14.14151327
  exchange ACFDT corr.  =        -0.01169887  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7249: real time      0.7303
    SETDIJ:  cpu time      1.2442: real time      1.2497
    TRIAL :  cpu time     40.2879: real time     40.6160
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1151: real time      0.1162
    --------------------------------------------
      LOOP:  cpu time     42.3745: real time     42.7146

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1712411E-03  (-0.1939749E-03)
 number of electron      15.0000000 magnetization      -0.0006796
 augmentation part       -0.0024742 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.30959804
  -Hartree energ DENC   =      -698.98270018
  -exchange      EXHF   =        33.34965975
  -V(xc)+E(xc)   XCENC  =       -83.54298348
  PAW double counting   =    103430.88160195  -103329.93265603
  entropy T*S    EENTRO =        -0.01131236
  eigenvalues    EBANDS =       -35.79805777
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14545004 eV

  energy without entropy =      -14.13413768  energy(sigma->0) =      -14.14167925
  exchange ACFDT corr.  =        -0.01169420  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7237: real time      0.7291
    SETDIJ:  cpu time      1.2419: real time      1.2473
    TRIAL :  cpu time     40.6221: real time     40.9482
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1142: real time      0.1154
    --------------------------------------------
      LOOP:  cpu time     42.7036: real time     43.0417

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1436749E-03  (-0.9618703E-04)
 number of electron      15.0000000 magnetization      -0.0006867
 augmentation part       -0.0024681 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.30959804
  -Hartree energ DENC   =      -699.11475916
  -exchange      EXHF   =        33.34971472
  -V(xc)+E(xc)   XCENC  =       -83.54292419
  PAW double counting   =    103438.10714354  -103337.15822102
  entropy T*S    EENTRO =        -0.01132892
  eigenvalues    EBANDS =       -35.66621753
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14559371 eV

  energy without entropy =      -14.13426479  energy(sigma->0) =      -14.14181741
  exchange ACFDT corr.  =        -0.01171361  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7237: real time      0.7291
    SETDIJ:  cpu time      1.2422: real time      1.2477
    TRIAL :  cpu time     40.1688: real time     40.4942
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1149: real time      0.1161
    --------------------------------------------
      LOOP:  cpu time     42.2521: real time     42.5895

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5761694E-04  (-0.3743559E-04)
 number of electron      15.0000000 magnetization      -0.0006940
 augmentation part       -0.0024630 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.30959804
  -Hartree energ DENC   =      -699.25922903
  -exchange      EXHF   =        33.34991465
  -V(xc)+E(xc)   XCENC  =       -83.54281828
  PAW double counting   =    103448.19252526  -103347.24361681
  entropy T*S    EENTRO =        -0.01133508
  eigenvalues    EBANDS =       -35.52208048
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14565133 eV

  energy without entropy =      -14.13431625  energy(sigma->0) =      -14.14187297
  exchange ACFDT corr.  =        -0.01173278  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7232: real time      0.7289
    SETDIJ:  cpu time      1.2425: real time      1.2476
    TRIAL :  cpu time     40.7271: real time     41.0547
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1148: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     42.8094: real time     43.1490

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2892550E-04  (-0.2801803E-04)
 number of electron      15.0000000 magnetization      -0.0007016
 augmentation part       -0.0024581 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.30959804
  -Hartree energ DENC   =      -699.25082871
  -exchange      EXHF   =        33.34984371
  -V(xc)+E(xc)   XCENC  =       -83.54283513
  PAW double counting   =    103458.51758615  -103357.56869282
  entropy T*S    EENTRO =        -0.01133606
  eigenvalues    EBANDS =       -35.53040067
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14568026 eV

  energy without entropy =      -14.13434420  energy(sigma->0) =      -14.14190157
  exchange ACFDT corr.  =        -0.01173871  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7224: real time      0.7278
    SETDIJ:  cpu time      1.2426: real time      1.2479
    TRIAL :  cpu time     40.3383: real time     40.6647
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1147: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     42.4197: real time     42.7579

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1873171E-04  (-0.1165975E-04)
 number of electron      15.0000000 magnetization      -0.0007094
 augmentation part       -0.0024533 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.30959804
  -Hartree energ DENC   =      -699.17138518
  -exchange      EXHF   =        33.34964400
  -V(xc)+E(xc)   XCENC  =       -83.54290845
  PAW double counting   =    103468.39049741  -103367.44161576
  entropy T*S    EENTRO =        -0.01133972
  eigenvalues    EBANDS =       -35.60957723
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14569899 eV

  energy without entropy =      -14.13435927  energy(sigma->0) =      -14.14191908
  exchange ACFDT corr.  =        -0.01173831  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7234: real time      0.7292
    SETDIJ:  cpu time      1.2442: real time      1.2494
    TRIAL :  cpu time     40.8072: real time     41.1372
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.3310: real time     40.6538
    CHARGE:  cpu time      0.1147: real time      0.1158
    --------------------------------------------
      LOOP:  cpu time     83.2223: real time     83.8873

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8717820E-05  (-0.9429874E-05)
 number of electron      15.0000000 magnetization      -0.0007173
 augmentation part       -0.0024484 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.30959804
  -Hartree energ DENC   =      -699.14167622
  -exchange      EXHF   =        33.34965843
  -V(xc)+E(xc)   XCENC  =       -83.54292967
  PAW double counting   =    103477.45749052  -103376.50861173
  entropy T*S    EENTRO =        -0.01134668
  eigenvalues    EBANDS =       -35.63920401
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14570771 eV

  energy without entropy =      -14.13436103  energy(sigma->0) =      -14.14192548
  exchange ACFDT corr.  =        -0.01174154  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9858


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7870       2 -69.8706       3 -69.6796       4 -69.8701       5 -69.7897
 
 
 
 E-fermi :   3.3751     XC(G=0):  -5.1142     alpha+bet : -8.9779

 Fermi energy:         3.3751116860

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8922      1.00000
      2     -10.0688      1.00000
      3      -8.6148      1.00000
      4      -6.7041      1.00000
      5      -4.3244      1.00000
      6      -1.5559      1.00000
      7       1.5952      1.00000
      8       4.6751     -0.00000
      9       5.4101     -0.00000
     10       7.9318     -0.00000
     11       8.0058     -0.00000
     12      11.9011      0.00000
     13      12.1957      0.00000
     14      16.0754      0.00000
     15      16.2789      0.00000
     16      16.5558      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0586      1.00000
      2      -9.2333      1.00000
      3      -7.7763      1.00000
      4      -5.8537      1.00000
      5      -3.4593      1.00000
      6      -0.7087      1.00000
      7       2.4428      1.00000
      8       5.3894     -0.00000
      9       6.1032     -0.00000
     10       8.4840     -0.00000
     11       8.6390     -0.00000
     12       9.7039      0.00000
     13      10.1890      0.00000
     14      11.3631      0.00000
     15      12.5161      0.00000
     16      12.7872      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0586      1.00000
      2      -9.2333      1.00000
      3      -7.7763      1.00000
      4      -5.8537      1.00000
      5      -3.4593      1.00000
      6      -0.7087      1.00000
      7       2.4428      1.00000
      8       5.3894     -0.00000
      9       6.1032     -0.00000
     10       8.4840     -0.00000
     11       8.6390     -0.00000
     12       9.7039      0.00000
     13      10.1894      0.00000
     14      11.3675      0.00000
     15      12.7163      0.00000
     16      12.9383      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0586      1.00000
      2      -9.2333      1.00000
      3      -7.7763      1.00000
      4      -5.8537      1.00000
      5      -3.4593      1.00000
      6      -0.7087      1.00000
      7       2.4428      1.00000
      8       5.3894     -0.00000
      9       6.1032     -0.00000
     10       8.4840     -0.00000
     11       8.6390     -0.00000
     12       9.7039      0.00000
     13      10.1891      0.00000
     14      11.3632      0.00000
     15      12.5186      0.00000
     16      12.8200      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5549      1.00000
      2      -6.7227      1.00000
      3      -5.2586      1.00000
      4      -3.3071      1.00000
      5      -0.9178      1.00000
      6       1.6245      1.00000
      7       2.5106      1.00000
      8       3.4253      0.28557
      9       4.7582     -0.00000
     10       5.1230     -0.00000
     11       6.5828     -0.00000
     12       7.7019     -0.00000
     13       8.2107     -0.00000
     14       8.7167     -0.00000
     15      10.5346      0.00000
     16      10.8608      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5549      1.00000
      2      -6.7226      1.00000
      3      -5.2586      1.00000
      4      -3.3071      1.00000
      5      -0.9178      1.00000
      6       1.6245      1.00000
      7       2.5106      1.00000
      8       3.4254      0.28538
      9       4.7582     -0.00000
     10       5.1230     -0.00000
     11       6.5829     -0.00000
     12       7.7019     -0.00000
     13       8.2107     -0.00000
     14       8.7167     -0.00000
     15      10.5292      0.00000
     16      10.8508      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5549      1.00000
      2      -6.7226      1.00000
      3      -5.2586      1.00000
      4      -3.3071      1.00000
      5      -0.9178      1.00000
      6       1.6245      1.00000
      7       2.5106      1.00000
      8       3.4254      0.28533
      9       4.7582     -0.00000
     10       5.1230     -0.00000
     11       6.5829     -0.00000
     12       7.7019     -0.00000
     13       8.2107     -0.00000
     14       8.7167     -0.00000
     15      10.5388      0.00000
     16      10.8700      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3789      1.00000
      2      -3.3658      1.00000
      3      -2.5525      1.00000
      4      -2.5214      1.00000
      5      -1.3240      1.00000
      6      -0.9203      1.00000
      7       0.7068      1.00000
      8       1.4463      1.00000
      9       3.3936      0.41829
     10       3.5341      0.00674
     11       5.7290     -0.00000
     12       6.0590     -0.00000
     13       8.3914     -0.00000
     14       8.8802      0.00000
     15      10.5517      0.00000
     16      11.0307      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3789      1.00000
      2      -3.3658      1.00000
      3      -2.5525      1.00000
      4      -2.5214      1.00000
      5      -1.3240      1.00000
      6      -0.9203      1.00000
      7       0.7068      1.00000
      8       1.4463      1.00000
      9       3.3936      0.41842
     10       3.5341      0.00672
     11       5.7290     -0.00000
     12       6.0590     -0.00000
     13       8.3913     -0.00000
     14       8.8802      0.00000
     15      10.5656      0.00000
     16      11.3415      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3789      1.00000
      2      -3.3658      1.00000
      3      -2.5525      1.00000
      4      -2.5214      1.00000
      5      -1.3240      1.00000
      6      -0.9203      1.00000
      7       0.7068      1.00000
      8       1.4463      1.00000
      9       3.3936      0.41843
     10       3.5341      0.00671
     11       5.7290     -0.00000
     12       6.0590     -0.00000
     13       8.3913     -0.00000
     14       8.8802      0.00000
     15      10.5002      0.00000
     16      10.5457      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3895      1.00000
      2      -7.5605      1.00000
      3      -6.0987      1.00000
      4      -4.1532      1.00000
      5      -1.7480      1.00000
      6       0.9605      1.00000
      7       3.9585     -0.00014
      8       6.0253     -0.00000
      9       6.4803     -0.00000
     10       7.1681     -0.00000
     11       7.3462     -0.00000
     12       7.3882     -0.00000
     13       7.5936     -0.00000
     14       8.3477     -0.00000
     15       8.7387     -0.00000
     16      10.0755      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3895      1.00000
      2      -7.5605      1.00000
      3      -6.0987      1.00000
      4      -4.1532      1.00000
      5      -1.7480      1.00000
      6       0.9605      1.00000
      7       3.9585     -0.00014
      8       6.0253     -0.00000
      9       6.4803     -0.00000
     10       7.1681     -0.00000
     11       7.3462     -0.00000
     12       7.3882     -0.00000
     13       7.5935     -0.00000
     14       8.3502     -0.00000
     15       8.7311     -0.00000
     16      10.0793      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3895      1.00000
      2      -7.5605      1.00000
      3      -6.0987      1.00000
      4      -4.1532      1.00000
      5      -1.7480      1.00000
      6       0.9605      1.00000
      7       3.9585     -0.00014
      8       6.0253     -0.00000
      9       6.4803     -0.00000
     10       7.1681     -0.00000
     11       7.3462     -0.00000
     12       7.3882     -0.00000
     13       7.5935     -0.00000
     14       8.3488     -0.00000
     15       8.7363     -0.00000
     16      10.0813      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0368      1.00000
      2      -4.2051      1.00000
      3      -2.7533      1.00000
      4      -0.8355      1.00000
      5      -0.0410      1.00000
      6       0.6513      1.00000
      7       1.6846      1.00000
      8       2.5495      1.00000
      9       4.1187     -0.00000
     10       4.3391     -0.00000
     11       4.9141     -0.00000
     12       5.6868     -0.00000
     13       6.6079     -0.00000
     14       7.3758     -0.00000
     15       7.5131     -0.00000
     16       8.9108      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0368      1.00000
      2      -4.2051      1.00000
      3      -2.7533      1.00000
      4      -0.8355      1.00000
      5      -0.0410      1.00000
      6       0.6513      1.00000
      7       1.6846      1.00000
      8       2.5495      1.00000
      9       4.1187     -0.00000
     10       4.3391     -0.00000
     11       4.9141     -0.00000
     12       5.6868     -0.00000
     13       6.6078     -0.00000
     14       7.3759     -0.00000
     15       7.5135     -0.00000
     16       8.9056      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0368      1.00000
      2      -4.2051      1.00000
      3      -2.7533      1.00000
      4      -0.8355      1.00000
      5      -0.0410      1.00000
      6       0.6513      1.00000
      7       1.6846      1.00000
      8       2.5495      1.00000
      9       4.1187     -0.00000
     10       4.3391     -0.00000
     11       4.9141     -0.00000
     12       5.6868     -0.00000
     13       6.6079     -0.00000
     14       7.3757     -0.00000
     15       7.5133     -0.00000
     16       8.9390      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0368      1.00000
      2      -4.2051      1.00000
      3      -2.7533      1.00000
      4      -0.8355      1.00000
      5      -0.0410      1.00000
      6       0.6513      1.00000
      7       1.6846      1.00000
      8       2.5495      1.00000
      9       4.1187     -0.00000
     10       4.3391     -0.00000
     11       4.9141     -0.00000
     12       5.6868     -0.00000
     13       6.6080     -0.00000
     14       7.3758     -0.00000
     15       7.5136     -0.00000
     16       8.8709      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0368      1.00000
      2      -4.2051      1.00000
      3      -2.7533      1.00000
      4      -0.8355      1.00000
      5      -0.0410      1.00000
      6       0.6513      1.00000
      7       1.6846      1.00000
      8       2.5495      1.00000
      9       4.1187     -0.00000
     10       4.3391     -0.00000
     11       4.9141     -0.00000
     12       5.6868     -0.00000
     13       6.6078     -0.00000
     14       7.3756     -0.00000
     15       7.5134     -0.00000
     16       8.9347      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0368      1.00000
      2      -4.2051      1.00000
      3      -2.7533      1.00000
      4      -0.8355      1.00000
      5      -0.0410      1.00000
      6       0.6513      1.00000
      7       1.6846      1.00000
      8       2.5495      1.00000
      9       4.1187     -0.00000
     10       4.3391     -0.00000
     11       4.9141     -0.00000
     12       5.6868     -0.00000
     13       6.6078     -0.00000
     14       7.3760     -0.00000
     15       7.5137     -0.00000
     16       8.9448      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8362      1.00000
      2      -0.8327      1.00000
      3      -0.7990      1.00000
      4      -0.0644      1.00000
      5      -0.0330      1.00000
      6      -0.0298      1.00000
      7       1.0559      1.00000
      8       1.0583      1.00000
      9       1.7595      1.00000
     10       2.7255      1.00002
     11       4.1601     -0.00000
     12       4.1615     -0.00000
     13       5.9927     -0.00000
     14       5.9976     -0.00000
     15       6.0101     -0.00000
     16       8.0839     -0.00000
 Fermi energy:         3.3751116860

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8925      1.00000
      2     -10.0692      1.00000
      3      -8.6151      1.00000
      4      -6.7044      1.00000
      5      -4.3248      1.00000
      6      -1.5562      1.00000
      7       1.5950      1.00000
      8       4.6750     -0.00000
      9       5.4100     -0.00000
     10       7.9317     -0.00000
     11       8.0056     -0.00000
     12      11.9010      0.00000
     13      12.1956      0.00000
     14      16.0638      0.00000
     15      16.3967      0.00000
     16      16.8649      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0589      1.00000
      2      -9.2337      1.00000
      3      -7.7765      1.00000
      4      -5.8540      1.00000
      5      -3.4597      1.00000
      6      -0.7089      1.00000
      7       2.4426      1.00000
      8       5.3892     -0.00000
      9       6.1032     -0.00000
     10       8.4839     -0.00000
     11       8.6389     -0.00000
     12       9.7037      0.00000
     13      10.1886      0.00000
     14      11.3630      0.00000
     15      12.5211      0.00000
     16      12.8439      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0589      1.00000
      2      -9.2337      1.00000
      3      -7.7765      1.00000
      4      -5.8540      1.00000
      5      -3.4597      1.00000
      6      -0.7089      1.00000
      7       2.4426      1.00000
      8       5.3892     -0.00000
      9       6.1032     -0.00000
     10       8.4839     -0.00000
     11       8.6389     -0.00000
     12       9.7037      0.00000
     13      10.1885      0.00000
     14      11.3629      0.00000
     15      12.5218      0.00000
     16      12.8390      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0589      1.00000
      2      -9.2337      1.00000
      3      -7.7765      1.00000
      4      -5.8540      1.00000
      5      -3.4597      1.00000
      6      -0.7089      1.00000
      7       2.4426      1.00000
      8       5.3892     -0.00000
      9       6.1032     -0.00000
     10       8.4839     -0.00000
     11       8.6389     -0.00000
     12       9.7037      0.00000
     13      10.1885      0.00000
     14      11.3629      0.00000
     15      12.5236      0.00000
     16      12.8474      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5552      1.00000
      2      -6.7231      1.00000
      3      -5.2589      1.00000
      4      -3.3074      1.00000
      5      -0.9182      1.00000
      6       1.6243      1.00000
      7       2.5102      1.00000
      8       3.4246      0.28799
      9       4.7578     -0.00000
     10       5.1228     -0.00000
     11       6.5825     -0.00000
     12       7.7017     -0.00000
     13       8.2106     -0.00000
     14       8.7163     -0.00000
     15      10.5371      0.00000
     16      10.8655      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5552      1.00000
      2      -6.7231      1.00000
      3      -5.2589      1.00000
      4      -3.3074      1.00000
      5      -0.9182      1.00000
      6       1.6243      1.00000
      7       2.5102      1.00000
      8       3.4246      0.28810
      9       4.7578     -0.00000
     10       5.1228     -0.00000
     11       6.5825     -0.00000
     12       7.7017     -0.00000
     13       8.2106     -0.00000
     14       8.7163     -0.00000
     15      10.5312      0.00000
     16      10.8519      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5552      1.00000
      2      -6.7231      1.00000
      3      -5.2589      1.00000
      4      -3.3074      1.00000
      5      -0.9182      1.00000
      6       1.6243      1.00000
      7       2.5102      1.00000
      8       3.4246      0.28827
      9       4.7578     -0.00000
     10       5.1228     -0.00000
     11       6.5825     -0.00000
     12       7.7017     -0.00000
     13       8.2106     -0.00000
     14       8.7163     -0.00000
     15      10.5386      0.00000
     16      10.8679      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3793      1.00000
      2      -3.3661      1.00000
      3      -2.5531      1.00000
      4      -2.5219      1.00000
      5      -1.3244      1.00000
      6      -0.9206      1.00000
      7       0.7066      1.00000
      8       1.4458      1.00000
      9       3.3928      0.42120
     10       3.5338      0.00709
     11       5.7286     -0.00000
     12       6.0588     -0.00000
     13       8.3911     -0.00000
     14       8.8807      0.00000
     15      10.5656      0.00000
     16      11.1311      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3793      1.00000
      2      -3.3661      1.00000
      3      -2.5531      1.00000
      4      -2.5219      1.00000
      5      -1.3244      1.00000
      6      -0.9206      1.00000
      7       0.7066      1.00000
      8       1.4458      1.00000
      9       3.3928      0.42123
     10       3.5338      0.00711
     11       5.7286     -0.00000
     12       6.0588     -0.00000
     13       8.3910     -0.00000
     14       8.8801      0.00000
     15      10.3665      0.00000
     16      10.6159      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3793      1.00000
      2      -3.3661      1.00000
      3      -2.5531      1.00000
      4      -2.5219      1.00000
      5      -1.3244      1.00000
      6      -0.9206      1.00000
      7       0.7066      1.00000
      8       1.4458      1.00000
      9       3.3928      0.42124
     10       3.5338      0.00713
     11       5.7286     -0.00000
     12       6.0588     -0.00000
     13       8.3910     -0.00000
     14       8.8800      0.00000
     15      10.3661      0.00000
     16      10.5914      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3898      1.00000
      2      -7.5609      1.00000
      3      -6.0990      1.00000
      4      -4.1534      1.00000
      5      -1.7484      1.00000
      6       0.9602      1.00000
      7       3.9582     -0.00014
      8       6.0250     -0.00000
      9       6.4800     -0.00000
     10       7.1676     -0.00000
     11       7.3460     -0.00000
     12       7.3878     -0.00000
     13       7.5934     -0.00000
     14       8.3471     -0.00000
     15       8.7296     -0.00000
     16      10.0977      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3898      1.00000
      2      -7.5610      1.00000
      3      -6.0990      1.00000
      4      -4.1534      1.00000
      5      -1.7484      1.00000
      6       0.9602      1.00000
      7       3.9582     -0.00014
      8       6.0250     -0.00000
      9       6.4800     -0.00000
     10       7.1676     -0.00000
     11       7.3460     -0.00000
     12       7.3878     -0.00000
     13       7.5934     -0.00000
     14       8.3469     -0.00000
     15       8.7372     -0.00000
     16      10.0933      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3898      1.00000
      2      -7.5609      1.00000
      3      -6.0990      1.00000
      4      -4.1534      1.00000
      5      -1.7484      1.00000
      6       0.9602      1.00000
      7       3.9582     -0.00014
      8       6.0250     -0.00000
      9       6.4800     -0.00000
     10       7.1676     -0.00000
     11       7.3460     -0.00000
     12       7.3878     -0.00000
     13       7.5934     -0.00000
     14       8.3449     -0.00000
     15       8.7293     -0.00000
     16      10.0824      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0371      1.00000
      2      -4.2056      1.00000
      3      -2.7536      1.00000
      4      -0.8358      1.00000
      5      -0.0413      1.00000
      6       0.6508      1.00000
      7       1.6842      1.00000
      8       2.5491      1.00000
      9       4.1184     -0.00000
     10       4.3389     -0.00000
     11       4.9138     -0.00000
     12       5.6863     -0.00000
     13       6.6075     -0.00000
     14       7.3753     -0.00000
     15       7.5136     -0.00000
     16       9.0487      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0371      1.00000
      2      -4.2056      1.00000
      3      -2.7536      1.00000
      4      -0.8358      1.00000
      5      -0.0413      1.00000
      6       0.6508      1.00000
      7       1.6842      1.00000
      8       2.5491      1.00000
      9       4.1184     -0.00000
     10       4.3388     -0.00000
     11       4.9138     -0.00000
     12       5.6863     -0.00000
     13       6.6075     -0.00000
     14       7.3753     -0.00000
     15       7.5141     -0.00000
     16       8.8786      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0371      1.00000
      2      -4.2056      1.00000
      3      -2.7536      1.00000
      4      -0.8358      1.00000
      5      -0.0413      1.00000
      6       0.6508      1.00000
      7       1.6842      1.00000
      8       2.5491      1.00000
      9       4.1184     -0.00000
     10       4.3388     -0.00000
     11       4.9138     -0.00000
     12       5.6863     -0.00000
     13       6.6075     -0.00000
     14       7.3754     -0.00000
     15       7.5133     -0.00000
     16       9.0218      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0371      1.00000
      2      -4.2056      1.00000
      3      -2.7536      1.00000
      4      -0.8358      1.00000
      5      -0.0413      1.00000
      6       0.6508      1.00000
      7       1.6842      1.00000
      8       2.5491      1.00000
      9       4.1184     -0.00000
     10       4.3389     -0.00000
     11       4.9138     -0.00000
     12       5.6863     -0.00000
     13       6.6075     -0.00000
     14       7.3753     -0.00000
     15       7.5127     -0.00000
     16       8.9228      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0371      1.00000
      2      -4.2056      1.00000
      3      -2.7536      1.00000
      4      -0.8358      1.00000
      5      -0.0413      1.00000
      6       0.6508      1.00000
      7       1.6842      1.00000
      8       2.5491      1.00000
      9       4.1184     -0.00000
     10       4.3388     -0.00000
     11       4.9138     -0.00000
     12       5.6863     -0.00000
     13       6.6075     -0.00000
     14       7.3756     -0.00000
     15       7.5131     -0.00000
     16       8.8715      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0371      1.00000
      2      -4.2056      1.00000
      3      -2.7536      1.00000
      4      -0.8358      1.00000
      5      -0.0413      1.00000
      6       0.6508      1.00000
      7       1.6842      1.00000
      8       2.5491      1.00000
      9       4.1184     -0.00000
     10       4.3388     -0.00000
     11       4.9138     -0.00000
     12       5.6863     -0.00000
     13       6.6075     -0.00000
     14       7.3754     -0.00000
     15       7.5131     -0.00000
     16       8.9194      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8365      1.00000
      2      -0.8330      1.00000
      3      -0.7992      1.00000
      4      -0.0648      1.00000
      5      -0.0334      1.00000
      6      -0.0302      1.00000
      7       1.0556      1.00000
      8       1.0580      1.00000
      9       1.7594      1.00000
     10       2.7254      1.00002
     11       4.1598     -0.00000
     12       4.1611     -0.00000
     13       5.9922     -0.00000
     14       5.9972     -0.00000
     15       6.0099     -0.00000
     16       8.0768     -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   5.470   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
 -0.007  -0.011  -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  13.764  -0.000  -0.002   0.000  -0.000  -0.007   0.000
 13.764  23.489  -0.000  -0.004   0.000  -0.000  -0.012   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.004   0.000   1.881  -0.000   0.000   5.470   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
 -0.007  -0.012   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
117.133 -62.557   0.000  -0.039   0.000  -0.000  -0.031  -0.000
-62.557  33.411  -0.000   0.012  -0.000   0.000   0.018   0.000
  0.000  -0.000   2.097  -0.000   0.000  -0.326   0.000   0.000
 -0.039   0.012  -0.000   1.685  -0.000   0.000  -0.259   0.000
  0.000  -0.000   0.000  -0.000   2.097  -0.000   0.000  -0.326
 -0.000   0.000  -0.326   0.000  -0.000   0.051  -0.000   0.000
 -0.031   0.018   0.000  -0.259   0.000  -0.000   0.040  -0.000
 -0.000   0.000   0.000   0.000  -0.326   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     33.5472: real time     33.7850
    FORNL :  cpu time      0.3819: real time      0.3866
    FORCOR:  cpu time      1.9652: 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
 -----------------------------------------------------------------------------------------------
   -.279E-05 -.600E-05 0.183E+03   0.492E-13 0.296E-13 -.182E+03   0.391E-05 0.336E-05 -.137E+01
   0.157E-04 -.786E-05 0.893E+02   -.601E-14 0.321E-14 -.902E+02   -.136E-04 0.152E-04 0.906E+00
   -.168E-08 -.221E-04 -.139E+00   -.140E-12 -.743E-13 0.132E+00   -.303E-05 0.239E-04 0.112E-01
   -.301E-04 0.262E-04 -.894E+02   0.132E-12 0.720E-13 0.903E+02   0.350E-04 -.259E-04 -.881E+00
   0.661E-04 -.306E-04 -.183E+03   -.456E-13 -.273E-13 0.181E+03   -.706E-04 0.307E-04 0.134E+01
 -----------------------------------------------------------------------------------------------
   0.506E-04 -.429E-04 -.366E-02   -.971E-14 0.313E-14 -.284E-13   -.483E-04 0.472E-04 0.385E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001     -0.000004     -0.070105
      0.00000      0.00000      2.31407         0.000003      0.000007      0.004862
      1.42873      0.82488      4.66614        -0.000004     -0.000000      0.003521
      2.85746      1.64976      7.02023         0.000004     -0.000001      0.018645
      0.00000      0.00000      9.34169        -0.000003     -0.000002      0.043076
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000006      0.000027


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.14570771 eV

  energy  without entropy=      -14.13436103  energy(sigma->0) =      -14.14192548
 
 d Force = 0.2729806E-03[ 0.219E-03, 0.327E-03]  d Energy = 0.2742995E-03-0.132E-05
 d Force = 0.1307459E+01[ 0.131E+01, 0.131E+01]  d Ewald  = 0.1307459E+01-0.321E-07


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


    POTLOK:  cpu time      1.9678: real time      1.9787


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.108E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.1989
 eigenvalue spectrum of G is  4.1989


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


    WAVPRE:  cpu time      0.0060: real time      0.0386
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0342: real time      0.0343
    POTLOK:  cpu time      1.9663: real time      1.9775
    EDDIAG:  cpu time     40.6011: real time     40.9223
    CHARGE:  cpu time      0.1139: real time      0.1150
 writing wavefunctions
     LOOP+:  cpu time    461.8045: real time    465.9847


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


    POTLOK:  cpu time      0.7247: real time      0.7304
    SETDIJ:  cpu time      1.2444: real time      1.2494
    TRIAL :  cpu time     40.3761: real time     40.7031
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1149: real time      0.1161
    --------------------------------------------
      LOOP:  cpu time     42.4643: real time     42.8038

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1027229E-03  (-0.3847655E-03)
 number of electron      15.0000000 magnetization      -0.0007674
 augmentation part       -0.0024749 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.64623371
  -Hartree energ DENC   =      -698.83751760
  -exchange      EXHF   =        33.34805322
  -V(xc)+E(xc)   XCENC  =       -83.54341829
  PAW double counting   =    103479.32172760  -103378.37268929
  entropy T*S    EENTRO =        -0.01135936
  eigenvalues    EBANDS =       -35.27799175
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14559626 eV

  energy without entropy =      -14.13423691  energy(sigma->0) =      -14.14180981
  exchange ACFDT corr.  =        -0.01175305  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7236: real time      0.7294
    SETDIJ:  cpu time      1.2467: real time      1.2519
    TRIAL :  cpu time     40.2412: real time     40.5662
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1149: real time      0.1160
    --------------------------------------------
      LOOP:  cpu time     42.3280: real time     42.6652

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1011741E-03  (-0.1732786E-03)
 number of electron      15.0000000 magnetization      -0.0007722
 augmentation part       -0.0024731 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.64623371
  -Hartree energ DENC   =      -698.54378725
  -exchange      EXHF   =        33.34693871
  -V(xc)+E(xc)   XCENC  =       -83.54384880
  PAW double counting   =    103480.52539959  -103379.57634997
  entropy T*S    EENTRO =        -0.01135101
  eigenvalues    EBANDS =       -35.57030832
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14569744 eV

  energy without entropy =      -14.13434643  energy(sigma->0) =      -14.14191377
  exchange ACFDT corr.  =        -0.01172704  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7226: real time      0.7280
    SETDIJ:  cpu time      1.2441: real time      1.2496
    TRIAL :  cpu time     40.7313: real time     41.0551
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1148: real time      0.1160
    --------------------------------------------
      LOOP:  cpu time     42.8145: real time     43.1503

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9288747E-04  (-0.5699651E-04)
 number of electron      15.0000000 magnetization      -0.0007786
 augmentation part       -0.0024712 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.64623371
  -Hartree energ DENC   =      -698.39919039
  -exchange      EXHF   =        33.34614865
  -V(xc)+E(xc)   XCENC  =       -83.54414568
  PAW double counting   =    103484.19098637  -103383.24190635
  entropy T*S    EENTRO =        -0.01135712
  eigenvalues    EBANDS =       -35.71394988
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14579033 eV

  energy without entropy =      -14.13443321  energy(sigma->0) =      -14.14200462
  exchange ACFDT corr.  =        -0.01171292  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7225: real time      0.7288
    SETDIJ:  cpu time      1.2433: real time      1.2484
    TRIAL :  cpu time     40.6488: real time     40.9717
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1148: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     42.7311: real time     43.0667

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2649317E-04  (-0.7330702E-04)
 number of electron      15.0000000 magnetization      -0.0007861
 augmentation part       -0.0024704 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.64623371
  -Hartree energ DENC   =      -698.47252385
  -exchange      EXHF   =        33.34605967
  -V(xc)+E(xc)   XCENC  =       -83.54417230
  PAW double counting   =    103489.72027503  -103388.77121531
  entropy T*S    EENTRO =        -0.01136424
  eigenvalues    EBANDS =       -35.64050091
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14581682 eV

  energy without entropy =      -14.13445258  energy(sigma->0) =      -14.14202874
  exchange ACFDT corr.  =        -0.01171753  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7231: real time      0.7287
    SETDIJ:  cpu time      1.2435: real time      1.2487
    TRIAL :  cpu time     40.8230: real time     41.1477
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1146: real time      0.1157
    --------------------------------------------
      LOOP:  cpu time     42.9060: real time     43.2426

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2725048E-04  (-0.1611347E-04)
 number of electron      15.0000000 magnetization      -0.0007939
 augmentation part       -0.0024700 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.64623371
  -Hartree energ DENC   =      -698.56869129
  -exchange      EXHF   =        33.34625429
  -V(xc)+E(xc)   XCENC  =       -83.54409934
  PAW double counting   =    103495.45839667  -103394.50937778
  entropy T*S    EENTRO =        -0.01136471
  eigenvalues    EBANDS =       -35.54458033
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14584407 eV

  energy without entropy =      -14.13447936  energy(sigma->0) =      -14.14205583
  exchange ACFDT corr.  =        -0.01172488  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7233: real time      0.7290
    SETDIJ:  cpu time      1.2440: real time      1.2492
    TRIAL :  cpu time     40.8721: real time     41.1961
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1146: real time      0.1157
    --------------------------------------------
      LOOP:  cpu time     42.9562: real time     43.2922

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1262403E-04  (-0.1497025E-04)
 number of electron      15.0000000 magnetization      -0.0008018
 augmentation part       -0.0024690 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.64623371
  -Hartree energ DENC   =      -698.57087168
  -exchange      EXHF   =        33.34634996
  -V(xc)+E(xc)   XCENC  =       -83.54407353
  PAW double counting   =    103501.14874379  -103400.19973846
  entropy T*S    EENTRO =        -0.01136197
  eigenvalues    EBANDS =       -35.54252002
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14585669 eV

  energy without entropy =      -14.13449473  energy(sigma->0) =      -14.14206937
  exchange ACFDT corr.  =        -0.01172473  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7221: real time      0.7278
    SETDIJ:  cpu time      1.2435: real time      1.2486
    TRIAL :  cpu time     40.6897: real time     41.0137
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.4413: real time     40.7631
    CHARGE:  cpu time      0.1144: real time      0.1156
    --------------------------------------------
      LOOP:  cpu time     83.2129: real time     83.8706

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4985064E-05  (-0.8529089E-05)
 number of electron      15.0000000 magnetization      -0.0008100
 augmentation part       -0.0024671 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.64623371
  -Hartree energ DENC   =      -698.52668837
  -exchange      EXHF   =        33.34636511
  -V(xc)+E(xc)   XCENC  =       -83.54408702
  PAW double counting   =    103506.94904509  -103406.00005684
  entropy T*S    EENTRO =        -0.01136123
  eigenvalues    EBANDS =       -35.58667312
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14586168 eV

  energy without entropy =      -14.13450045  energy(sigma->0) =      -14.14207460
  exchange ACFDT corr.  =        -0.01172065  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9978


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7766       2 -69.8573       3 -69.6722       4 -69.8752       5 -69.8026
 
 
 
 E-fermi :   3.3755     XC(G=0):  -5.1145     alpha+bet : -8.9779

 Fermi energy:         3.3755111822

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8847      1.00000
      2     -10.0652      1.00000
      3      -8.6117      1.00000
      4      -6.7018      1.00000
      5      -4.3246      1.00000
      6      -1.5546      1.00000
      7       1.5939      1.00000
      8       4.6730     -0.00000
      9       5.4065     -0.00000
     10       7.9300     -0.00000
     11       8.0034     -0.00000
     12      11.8996      0.00000
     13      12.1944      0.00000
     14      16.0809      0.00000
     15      16.2589      0.00000
     16      16.4990      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0511      1.00000
      2      -9.2298      1.00000
      3      -7.7732      1.00000
      4      -5.8514      1.00000
      5      -3.4596      1.00000
      6      -0.7073      1.00000
      7       2.4416      1.00000
      8       5.3874     -0.00000
      9       6.0997     -0.00000
     10       8.4834     -0.00000
     11       8.6371     -0.00000
     12       9.7101      0.00000
     13      10.1925      0.00000
     14      11.3660      0.00000
     15      12.5146      0.00000
     16      12.7870      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0511      1.00000
      2      -9.2298      1.00000
      3      -7.7732      1.00000
      4      -5.8514      1.00000
      5      -3.4596      1.00000
      6      -0.7073      1.00000
      7       2.4416      1.00000
      8       5.3874     -0.00000
      9       6.0997     -0.00000
     10       8.4834     -0.00000
     11       8.6371     -0.00000
     12       9.7102      0.00000
     13      10.1927      0.00000
     14      11.3678      0.00000
     15      12.7108      0.00000
     16      12.9264      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0511      1.00000
      2      -9.2298      1.00000
      3      -7.7732      1.00000
      4      -5.8514      1.00000
      5      -3.4596      1.00000
      6      -0.7073      1.00000
      7       2.4416      1.00000
      8       5.3874     -0.00000
      9       6.0997     -0.00000
     10       8.4834     -0.00000
     11       8.6371     -0.00000
     12       9.7102      0.00000
     13      10.1926      0.00000
     14      11.3661      0.00000
     15      12.5167      0.00000
     16      12.8175      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5473      1.00000
      2      -6.7190      1.00000
      3      -5.2555      1.00000
      4      -3.3047      1.00000
      5      -0.9180      1.00000
      6       1.6271      1.00000
      7       2.5169      1.00000
      8       3.4291      0.27984
      9       4.7606     -0.00000
     10       5.1229     -0.00000
     11       6.5852     -0.00000
     12       7.7000     -0.00000
     13       8.2072     -0.00000
     14       8.7166     -0.00000
     15      10.5321      0.00000
     16      10.8594      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5473      1.00000
      2      -6.7190      1.00000
      3      -5.2555      1.00000
      4      -3.3047      1.00000
      5      -0.9180      1.00000
      6       1.6271      1.00000
      7       2.5169      1.00000
      8       3.4292      0.27975
      9       4.7606     -0.00000
     10       5.1229     -0.00000
     11       6.5852     -0.00000
     12       7.7000     -0.00000
     13       8.2072     -0.00000
     14       8.7166     -0.00000
     15      10.5276      0.00000
     16      10.8485      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5473      1.00000
      2      -6.7190      1.00000
      3      -5.2555      1.00000
      4      -3.3047      1.00000
      5      -0.9180      1.00000
      6       1.6271      1.00000
      7       2.5170      1.00000
      8       3.4292      0.27968
      9       4.7606     -0.00000
     10       5.1229     -0.00000
     11       6.5852     -0.00000
     12       7.7000     -0.00000
     13       8.2072     -0.00000
     14       8.7166     -0.00000
     15      10.5356      0.00000
     16      10.8666      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3711      1.00000
      2      -3.3580      1.00000
      3      -2.5490      1.00000
      4      -2.5169      1.00000
      5      -1.3203      1.00000
      6      -0.9175      1.00000
      7       0.7090      1.00000
      8       1.4484      1.00000
      9       3.3923      0.42577
     10       3.5341      0.01010
     11       5.7300     -0.00000
     12       6.0601     -0.00000
     13       8.3898     -0.00000
     14       8.8796      0.00000
     15      10.5437      0.00000
     16      10.8803      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3711      1.00000
      2      -3.3580      1.00000
      3      -2.5490      1.00000
      4      -2.5169      1.00000
      5      -1.3203      1.00000
      6      -0.9175      1.00000
      7       0.7090      1.00000
      8       1.4484      1.00000
      9       3.3923      0.42584
     10       3.5341      0.01009
     11       5.7300     -0.00000
     12       6.0601     -0.00000
     13       8.3898     -0.00000
     14       8.8796      0.00000
     15      10.5608      0.00000
     16      11.2584      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3711      1.00000
      2      -3.3580      1.00000
      3      -2.5490      1.00000
      4      -2.5169      1.00000
      5      -1.3203      1.00000
      6      -0.9175      1.00000
      7       0.7090      1.00000
      8       1.4484      1.00000
      9       3.3923      0.42584
     10       3.5341      0.01009
     11       5.7300     -0.00000
     12       6.0601     -0.00000
     13       8.3898     -0.00000
     14       8.8796      0.00000
     15      10.3614      0.00000
     16      10.5937      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3820      1.00000
      2      -7.5569      1.00000
      3      -6.0956      1.00000
      4      -4.1508      1.00000
      5      -1.7483      1.00000
      6       0.9619      1.00000
      7       3.9580     -0.00015
      8       6.0296     -0.00000
      9       6.4860     -0.00000
     10       7.1723     -0.00000
     11       7.3482     -0.00000
     12       7.3911     -0.00000
     13       7.5907     -0.00000
     14       8.3490     -0.00000
     15       8.7376     -0.00000
     16      10.0740      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3820      1.00000
      2      -7.5569      1.00000
      3      -6.0956      1.00000
      4      -4.1508      1.00000
      5      -1.7483      1.00000
      6       0.9619      1.00000
      7       3.9580     -0.00015
      8       6.0296     -0.00000
      9       6.4860     -0.00000
     10       7.1723     -0.00000
     11       7.3482     -0.00000
     12       7.3911     -0.00000
     13       7.5906     -0.00000
     14       8.3502     -0.00000
     15       8.7335     -0.00000
     16      10.0767      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3820      1.00000
      2      -7.5569      1.00000
      3      -6.0956      1.00000
      4      -4.1508      1.00000
      5      -1.7483      1.00000
      6       0.9619      1.00000
      7       3.9580     -0.00015
      8       6.0296     -0.00000
      9       6.4860     -0.00000
     10       7.1723     -0.00000
     11       7.3482     -0.00000
     12       7.3911     -0.00000
     13       7.5906     -0.00000
     14       8.3495     -0.00000
     15       8.7366     -0.00000
     16      10.0794      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0292      1.00000
      2      -4.2014      1.00000
      3      -2.7501      1.00000
      4      -0.8330      1.00000
      5      -0.0331      1.00000
      6       0.6546      1.00000
      7       1.6854      1.00000
      8       2.5518      1.00000
      9       4.1207     -0.00000
     10       4.3422     -0.00000
     11       4.9202     -0.00000
     12       5.6894     -0.00000
     13       6.6079     -0.00000
     14       7.3772     -0.00000
     15       7.5127     -0.00000
     16       8.9089      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0292      1.00000
      2      -4.2014      1.00000
      3      -2.7501      1.00000
      4      -0.8330      1.00000
      5      -0.0331      1.00000
      6       0.6546      1.00000
      7       1.6854      1.00000
      8       2.5518      1.00000
      9       4.1207     -0.00000
     10       4.3422     -0.00000
     11       4.9202     -0.00000
     12       5.6894     -0.00000
     13       6.6079     -0.00000
     14       7.3772     -0.00000
     15       7.5129     -0.00000
     16       8.9063      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0292      1.00000
      2      -4.2014      1.00000
      3      -2.7501      1.00000
      4      -0.8330      1.00000
      5      -0.0331      1.00000
      6       0.6546      1.00000
      7       1.6854      1.00000
      8       2.5518      1.00000
      9       4.1207     -0.00000
     10       4.3422     -0.00000
     11       4.9202     -0.00000
     12       5.6894     -0.00000
     13       6.6079     -0.00000
     14       7.3771     -0.00000
     15       7.5128     -0.00000
     16       8.9393      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0292      1.00000
      2      -4.2014      1.00000
      3      -2.7501      1.00000
      4      -0.8330      1.00000
      5      -0.0331      1.00000
      6       0.6546      1.00000
      7       1.6854      1.00000
      8       2.5518      1.00000
      9       4.1207     -0.00000
     10       4.3422     -0.00000
     11       4.9202     -0.00000
     12       5.6894     -0.00000
     13       6.6080     -0.00000
     14       7.3772     -0.00000
     15       7.5130     -0.00000
     16       8.8703      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0292      1.00000
      2      -4.2014      1.00000
      3      -2.7501      1.00000
      4      -0.8330      1.00000
      5      -0.0331      1.00000
      6       0.6546      1.00000
      7       1.6854      1.00000
      8       2.5518      1.00000
      9       4.1207     -0.00000
     10       4.3422     -0.00000
     11       4.9202     -0.00000
     12       5.6894     -0.00000
     13       6.6079     -0.00000
     14       7.3771     -0.00000
     15       7.5129     -0.00000
     16       8.9359      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0292      1.00000
      2      -4.2014      1.00000
      3      -2.7501      1.00000
      4      -0.8330      1.00000
      5      -0.0331      1.00000
      6       0.6546      1.00000
      7       1.6854      1.00000
      8       2.5518      1.00000
      9       4.1207     -0.00000
     10       4.3422     -0.00000
     11       4.9202     -0.00000
     12       5.6894     -0.00000
     13       6.6079     -0.00000
     14       7.3772     -0.00000
     15       7.5130     -0.00000
     16       8.9437      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8274      1.00000
      2      -0.8261      1.00000
      3      -0.7913      1.00000
      4      -0.0597      1.00000
      5      -0.0281      1.00000
      6      -0.0280      1.00000
      7       1.0606      1.00000
      8       1.0617      1.00000
      9       1.7615      1.00000
     10       2.7274      1.00002
     11       4.1581     -0.00000
     12       4.1675     -0.00000
     13       5.9908     -0.00000
     14       5.9982     -0.00000
     15       6.0107     -0.00000
     16       8.0832     -0.00000
 Fermi energy:         3.3755111822

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8850      1.00000
      2     -10.0657      1.00000
      3      -8.6120      1.00000
      4      -6.7021      1.00000
      5      -4.3250      1.00000
      6      -1.5548      1.00000
      7       1.5936      1.00000
      8       4.6729     -0.00000
      9       5.4064     -0.00000
     10       7.9299     -0.00000
     11       8.0033     -0.00000
     12      11.8995      0.00000
     13      12.1943      0.00000
     14      16.0681      0.00000
     15      16.3728      0.00000
     16      16.8140      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0514      1.00000
      2      -9.2302      1.00000
      3      -7.7735      1.00000
      4      -5.8517      1.00000
      5      -3.4600      1.00000
      6      -0.7076      1.00000
      7       2.4413      1.00000
      8       5.3872     -0.00000
      9       6.0996     -0.00000
     10       8.4833     -0.00000
     11       8.6370     -0.00000
     12       9.7099      0.00000
     13      10.1920      0.00000
     14      11.3659      0.00000
     15      12.5190      0.00000
     16      12.8396      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0514      1.00000
      2      -9.2302      1.00000
      3      -7.7735      1.00000
      4      -5.8517      1.00000
      5      -3.4600      1.00000
      6      -0.7076      1.00000
      7       2.4413      1.00000
      8       5.3872     -0.00000
      9       6.0996     -0.00000
     10       8.4833     -0.00000
     11       8.6370     -0.00000
     12       9.7099      0.00000
     13      10.1920      0.00000
     14      11.3657      0.00000
     15      12.5193      0.00000
     16      12.8342      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0514      1.00000
      2      -9.2302      1.00000
      3      -7.7735      1.00000
      4      -5.8517      1.00000
      5      -3.4600      1.00000
      6      -0.7076      1.00000
      7       2.4413      1.00000
      8       5.3872     -0.00000
      9       6.0996     -0.00000
     10       8.4833     -0.00000
     11       8.6370     -0.00000
     12       9.7099      0.00000
     13      10.1920      0.00000
     14      11.3658      0.00000
     15      12.5210      0.00000
     16      12.8417      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5476      1.00000
      2      -6.7195      1.00000
      3      -5.2558      1.00000
      4      -3.3051      1.00000
      5      -0.9186      1.00000
      6       1.6268      1.00000
      7       2.5165      1.00000
      8       3.4284      0.28260
      9       4.7601     -0.00000
     10       5.1227     -0.00000
     11       6.5849     -0.00000
     12       7.6998     -0.00000
     13       8.2071     -0.00000
     14       8.7161     -0.00000
     15      10.5340      0.00000
     16      10.8624      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5476      1.00000
      2      -6.7195      1.00000
      3      -5.2558      1.00000
      4      -3.3051      1.00000
      5      -0.9186      1.00000
      6       1.6268      1.00000
      7       2.5165      1.00000
      8       3.4283      0.28266
      9       4.7601     -0.00000
     10       5.1227     -0.00000
     11       6.5849     -0.00000
     12       7.6998     -0.00000
     13       8.2071     -0.00000
     14       8.7161     -0.00000
     15      10.5292      0.00000
     16      10.8497      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5476      1.00000
      2      -6.7195      1.00000
      3      -5.2558      1.00000
      4      -3.3051      1.00000
      5      -0.9186      1.00000
      6       1.6268      1.00000
      7       2.5165      1.00000
      8       3.4283      0.28274
      9       4.7601     -0.00000
     10       5.1227     -0.00000
     11       6.5849     -0.00000
     12       7.6998     -0.00000
     13       8.2071     -0.00000
     14       8.7161     -0.00000
     15      10.5353      0.00000
     16      10.8653      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3715      1.00000
      2      -3.3583      1.00000
      3      -2.5497      1.00000
      4      -2.5175      1.00000
      5      -1.3207      1.00000
      6      -0.9178      1.00000
      7       0.7088      1.00000
      8       1.4478      1.00000
      9       3.3914      0.42928
     10       3.5338      0.01055
     11       5.7295     -0.00000
     12       6.0599     -0.00000
     13       8.3894     -0.00000
     14       8.8798      0.00000
     15      10.5379      0.00000
     16      10.9313      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3715      1.00000
      2      -3.3583      1.00000
      3      -2.5497      1.00000
      4      -2.5175      1.00000
      5      -1.3207      1.00000
      6      -0.9178      1.00000
      7       0.7088      1.00000
      8       1.4478      1.00000
      9       3.3914      0.42926
     10       3.5338      0.01056
     11       5.7295     -0.00000
     12       6.0599     -0.00000
     13       8.3894     -0.00000
     14       8.8794      0.00000
     15      10.3435      0.00000
     16      10.6053      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3715      1.00000
      2      -3.3583      1.00000
      3      -2.5497      1.00000
      4      -2.5175      1.00000
      5      -1.3207      1.00000
      6      -0.9178      1.00000
      7       0.7088      1.00000
      8       1.4478      1.00000
      9       3.3914      0.42925
     10       3.5338      0.01056
     11       5.7295     -0.00000
     12       6.0599     -0.00000
     13       8.3894     -0.00000
     14       8.8794      0.00000
     15      10.3194      0.00000
     16      10.5972      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3822      1.00000
      2      -7.5574      1.00000
      3      -6.0959      1.00000
      4      -4.1511      1.00000
      5      -1.7488      1.00000
      6       0.9616      1.00000
      7       3.9577     -0.00015
      8       6.0293     -0.00000
      9       6.4856     -0.00000
     10       7.1718     -0.00000
     11       7.3481     -0.00000
     12       7.3906     -0.00000
     13       7.5905     -0.00000
     14       8.3484     -0.00000
     15       8.7326     -0.00000
     16      10.0931      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3822      1.00000
      2      -7.5574      1.00000
      3      -6.0959      1.00000
      4      -4.1511      1.00000
      5      -1.7488      1.00000
      6       0.9616      1.00000
      7       3.9577     -0.00015
      8       6.0293     -0.00000
      9       6.4856     -0.00000
     10       7.1718     -0.00000
     11       7.3481     -0.00000
     12       7.3906     -0.00000
     13       7.5905     -0.00000
     14       8.3484     -0.00000
     15       8.7366     -0.00000
     16      10.0897      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3822      1.00000
      2      -7.5574      1.00000
      3      -6.0959      1.00000
      4      -4.1511      1.00000
      5      -1.7488      1.00000
      6       0.9616      1.00000
      7       3.9577     -0.00015
      8       6.0293     -0.00000
      9       6.4856     -0.00000
     10       7.1718     -0.00000
     11       7.3481     -0.00000
     12       7.3906     -0.00000
     13       7.5905     -0.00000
     14       8.3474     -0.00000
     15       8.7325     -0.00000
     16      10.0799      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0295      1.00000
      2      -4.2019      1.00000
      3      -2.7504      1.00000
      4      -0.8333      1.00000
      5      -0.0335      1.00000
      6       0.6540      1.00000
      7       1.6849      1.00000
      8       2.5514      1.00000
      9       4.1203     -0.00000
     10       4.3419     -0.00000
     11       4.9199     -0.00000
     12       5.6890     -0.00000
     13       6.6075     -0.00000
     14       7.3768     -0.00000
     15       7.5129     -0.00000
     16       8.9950      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0295      1.00000
      2      -4.2019      1.00000
      3      -2.7504      1.00000
      4      -0.8333      1.00000
      5      -0.0335      1.00000
      6       0.6540      1.00000
      7       1.6849      1.00000
      8       2.5514      1.00000
      9       4.1203     -0.00000
     10       4.3419     -0.00000
     11       4.9199     -0.00000
     12       5.6890     -0.00000
     13       6.6075     -0.00000
     14       7.3767     -0.00000
     15       7.5130     -0.00000
     16       8.8725      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0295      1.00000
      2      -4.2019      1.00000
      3      -2.7504      1.00000
      4      -0.8333      1.00000
      5      -0.0335      1.00000
      6       0.6540      1.00000
      7       1.6849      1.00000
      8       2.5514      1.00000
      9       4.1203     -0.00000
     10       4.3419     -0.00000
     11       4.9199     -0.00000
     12       5.6890     -0.00000
     13       6.6075     -0.00000
     14       7.3768     -0.00000
     15       7.5127     -0.00000
     16       8.9487      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0295      1.00000
      2      -4.2019      1.00000
      3      -2.7504      1.00000
      4      -0.8333      1.00000
      5      -0.0335      1.00000
      6       0.6540      1.00000
      7       1.6849      1.00000
      8       2.5514      1.00000
      9       4.1203     -0.00000
     10       4.3419     -0.00000
     11       4.9199     -0.00000
     12       5.6890     -0.00000
     13       6.6075     -0.00000
     14       7.3767     -0.00000
     15       7.5124     -0.00000
     16       8.9221      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0295      1.00000
      2      -4.2019      1.00000
      3      -2.7504      1.00000
      4      -0.8333      1.00000
      5      -0.0335      1.00000
      6       0.6540      1.00000
      7       1.6849      1.00000
      8       2.5514      1.00000
      9       4.1203     -0.00000
     10       4.3419     -0.00000
     11       4.9199     -0.00000
     12       5.6890     -0.00000
     13       6.6075     -0.00000
     14       7.3769     -0.00000
     15       7.5126     -0.00000
     16       8.8726      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0295      1.00000
      2      -4.2019      1.00000
      3      -2.7504      1.00000
      4      -0.8333      1.00000
      5      -0.0335      1.00000
      6       0.6540      1.00000
      7       1.6849      1.00000
      8       2.5514      1.00000
      9       4.1203     -0.00000
     10       4.3419     -0.00000
     11       4.9199     -0.00000
     12       5.6890     -0.00000
     13       6.6075     -0.00000
     14       7.3768     -0.00000
     15       7.5126     -0.00000
     16       8.9180      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8278      1.00000
      2      -0.8265      1.00000
      3      -0.7916      1.00000
      4      -0.0601      1.00000
      5      -0.0287      1.00000
      6      -0.0286      1.00000
      7       1.0603      1.00000
      8       1.0613      1.00000
      9       1.7613      1.00000
     10       2.7273      1.00002
     11       4.1577     -0.00000
     12       4.1671     -0.00000
     13       5.9902     -0.00000
     14       5.9976     -0.00000
     15       6.0104     -0.00000
     16       8.0770     -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  -0.012  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.004  -0.000   1.881   0.000  -0.000   5.470   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
 -0.007  -0.012  -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  -0.007   0.000
 13.763  23.488  -0.000  -0.004   0.000  -0.000  -0.012  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.004   0.000   1.881   0.000   0.000   5.470   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
 -0.007  -0.012   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
117.124 -62.552   0.000  -0.042   0.000  -0.000  -0.031  -0.000
-62.552  33.407  -0.000   0.013  -0.000   0.000   0.018   0.000
  0.000  -0.000   2.097  -0.000   0.000  -0.326   0.000   0.000
 -0.042   0.013  -0.000   1.685  -0.000   0.000  -0.259   0.000
  0.000  -0.000   0.000  -0.000   2.097  -0.000   0.000  -0.326
 -0.000   0.000  -0.326   0.000  -0.000   0.051  -0.000   0.000
 -0.031   0.018   0.000  -0.259   0.000  -0.000   0.040  -0.000
 -0.000   0.000   0.000   0.000  -0.326   0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.007   0.004   0.000   0.001   0.000  -0.000  -0.000  -0.000
  0.004  -0.002  -0.000  -0.001  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     33.6124: real time     33.8480
    FORNL :  cpu time      0.3823: real time      0.3869
    FORCOR:  cpu time      1.9641: real time      1.9752
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.232E-04 -.558E-06 0.183E+03   0.458E-13 0.269E-13 -.182E+03   -.252E-04 0.173E-05 -.137E+01
   0.766E-05 0.217E-05 0.892E+02   -.486E-14 0.816E-16 -.901E+02   -.303E-05 0.840E-06 0.911E+00
   0.527E-05 -.933E-05 -.181E+00   -.133E-12 -.742E-13 0.170E+00   -.827E-05 0.838E-05 0.166E-01
   0.876E-05 0.198E-04 -.894E+02   0.134E-12 0.781E-13 0.903E+02   -.515E-05 -.163E-04 -.885E+00
   0.494E-04 -.192E-04 -.182E+03   -.511E-13 -.277E-13 0.181E+03   -.568E-04 0.202E-04 0.133E+01
 -----------------------------------------------------------------------------------------------
   0.995E-04 -.737E-05 -.378E-02   -.971E-14 0.313E-14 0.284E-13   -.985E-04 0.149E-04 0.433E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000002     -0.000001     -0.073815
      0.00000      0.00000      2.31390         0.000004      0.000001      0.004262
      1.42873      0.82488      4.66634        -0.000002     -0.000003      0.005592
      2.85746      1.64976      7.02182         0.000005      0.000003      0.020836
      0.00000      0.00000      9.34446        -0.000005     -0.000000      0.043126
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002      0.000008      0.000346


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.14586168 eV

  energy  without entropy=      -14.13450045  energy(sigma->0) =      -14.14207460
 
 d Force = 0.1514304E-03[ 0.154E-03, 0.149E-03]  d Energy = 0.1539736E-03-0.254E-05
 d Force = 0.6633654E+00[ 0.663E+00, 0.664E+00]  d Ewald  = 0.6633643E+00 0.103E-05


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


    POTLOK:  cpu time      1.9676: real time      1.9785


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.113E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   9.1177
 eigenvalue spectrum of G is  9.1177


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


    WAVPRE:  cpu time      0.0060: real time      0.0533
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0341: real time      0.0343
    POTLOK:  cpu time      1.9687: real time      1.9796
    EDDIAG:  cpu time     40.2979: real time     40.6195
    CHARGE:  cpu time      0.1138: real time      0.1150
 writing wavefunctions
     LOOP+:  cpu time    420.0119: real time    423.6194


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


    POTLOK:  cpu time      0.7237: real time      0.7289
    SETDIJ:  cpu time      1.2331: real time      1.2382
    TRIAL :  cpu time     40.5870: real time     40.9116
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1147: real time      0.1158
    --------------------------------------------
      LOOP:  cpu time     42.6628: real time     42.9994

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5534528E-02  (-0.1975757E-02)
 number of electron      15.0000000 magnetization      -0.0008724
 augmentation part       -0.0024191 magnetization       0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.26360993
  -Hartree energ DENC   =      -701.51313264
  -exchange      EXHF   =        33.35782599
  -V(xc)+E(xc)   XCENC  =       -83.53989216
  PAW double counting   =    103421.20815925  -103320.25997577
  entropy T*S    EENTRO =        -0.01141047
  eigenvalues    EBANDS =       -36.22690778
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14032217 eV

  energy without entropy =      -14.12891169  energy(sigma->0) =      -14.13651868
  exchange ACFDT corr.  =        -0.01192172  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7231: real time      0.7288
    SETDIJ:  cpu time      1.2429: real time      1.2480
    TRIAL :  cpu time     40.3187: real time     40.6391
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1150: real time      0.1161
    --------------------------------------------
      LOOP:  cpu time     42.4014: real time     42.7338

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1582203E-02  (-0.1631827E-02)
 number of electron      15.0000000 magnetization      -0.0008832
 augmentation part       -0.0023981 magnetization       0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.26360993
  -Hartree energ DENC   =      -701.95578813
  -exchange      EXHF   =        33.36045287
  -V(xc)+E(xc)   XCENC  =       -83.53893238
  PAW double counting   =    103420.35778349  -103319.40965408
  entropy T*S    EENTRO =        -0.01141511
  eigenvalues    EBANDS =       -35.78934983
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14190437 eV

  energy without entropy =      -14.13048926  energy(sigma->0) =      -14.13809933
  exchange ACFDT corr.  =        -0.01265910  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7231: real time      0.7285
    SETDIJ:  cpu time      1.2461: real time      1.2515
    TRIAL :  cpu time     40.0592: real time     40.3812
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1145: real time      0.1156
    --------------------------------------------
      LOOP:  cpu time     42.1446: real time     42.4786

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1302738E-02  (-0.9724604E-03)
 number of electron      15.0000000 magnetization      -0.0008946
 augmentation part       -0.0023761 magnetization       0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.26360993
  -Hartree energ DENC   =      -702.20989736
  -exchange      EXHF   =        33.36273038
  -V(xc)+E(xc)   XCENC  =       -83.53811146
  PAW double counting   =    103422.41697322  -103321.46879691
  entropy T*S    EENTRO =        -0.01140623
  eigenvalues    EBANDS =       -35.53968404
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14320711 eV

  energy without entropy =      -14.13180088  energy(sigma->0) =      -14.13940503
  exchange ACFDT corr.  =        -0.01199595  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7232: real time      0.7284
    SETDIJ:  cpu time      1.2410: real time      1.2465
    TRIAL :  cpu time     40.3154: real time     40.6370
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1143: real time      0.1154
    --------------------------------------------
      LOOP:  cpu time     42.3956: real time     42.7292

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7710447E-03  (-0.5502692E-03)
 number of electron      15.0000000 magnetization      -0.0009059
 augmentation part       -0.0023576 magnetization       0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.26360993
  -Hartree energ DENC   =      -702.16327131
  -exchange      EXHF   =        33.36369009
  -V(xc)+E(xc)   XCENC  =       -83.53778676
  PAW double counting   =    103426.94184815  -103325.99361398
  entropy T*S    EENTRO =        -0.01139784
  eigenvalues    EBANDS =       -35.58843229
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14397815 eV

  energy without entropy =      -14.13258031  energy(sigma->0) =      -14.14017887
  exchange ACFDT corr.  =        -0.01200291  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7241: real time      0.7294
    SETDIJ:  cpu time      1.2432: real time      1.2483
    TRIAL :  cpu time     40.6636: real time     40.9865
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1151: real time      0.1162
    --------------------------------------------
      LOOP:  cpu time     42.7479: real time     43.0824

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4282327E-03  (-0.3009636E-03)
 number of electron      15.0000000 magnetization      -0.0009170
 augmentation part       -0.0023431 magnetization       0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.26360993
  -Hartree energ DENC   =      -702.05623374
  -exchange      EXHF   =        33.36385692
  -V(xc)+E(xc)   XCENC  =       -83.53774213
  PAW double counting   =    103431.03003963  -103330.08172462
  entropy T*S    EENTRO =        -0.01139667
  eigenvalues    EBANDS =       -35.69619878
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14440638 eV

  energy without entropy =      -14.13300971  energy(sigma->0) =      -14.14060749
  exchange ACFDT corr.  =        -0.01200313  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7234: real time      0.7288
    SETDIJ:  cpu time      1.2437: real time      1.2489
    TRIAL :  cpu time     40.4724: real time     40.7954
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1148: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     42.5560: real time     42.8906

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2442945E-03  (-0.1798337E-03)
 number of electron      15.0000000 magnetization      -0.0009280
 augmentation part       -0.0023321 magnetization       0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.26360993
  -Hartree energ DENC   =      -702.04580858
  -exchange      EXHF   =        33.36380501
  -V(xc)+E(xc)   XCENC  =       -83.53775539
  PAW double counting   =    103433.80119195  -103332.85283015
  entropy T*S    EENTRO =        -0.01139863
  eigenvalues    EBANDS =       -35.70685103
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14465068 eV

  energy without entropy =      -14.13325205  energy(sigma->0) =      -14.14085114
  exchange ACFDT corr.  =        -0.01200831  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7230: real time      0.7282
    SETDIJ:  cpu time      1.2429: real time      1.2481
    TRIAL :  cpu time     40.4931: real time     40.8136
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1146: real time      0.1157
    --------------------------------------------
      LOOP:  cpu time     42.5752: real time     42.9073

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1411357E-03  (-0.1023454E-03)
 number of electron      15.0000000 magnetization      -0.0009389
 augmentation part       -0.0023241 magnetization       0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.26360993
  -Hartree energ DENC   =      -702.08797793
  -exchange      EXHF   =        33.36367785
  -V(xc)+E(xc)   XCENC  =       -83.53778499
  PAW double counting   =    103435.15718691  -103334.20879189
  entropy T*S    EENTRO =        -0.01139813
  eigenvalues    EBANDS =       -35.66469731
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14479181 eV

  energy without entropy =      -14.13339369  energy(sigma->0) =      -14.14099244
  exchange ACFDT corr.  =        -0.01201647  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7238: real time      0.7291
    SETDIJ:  cpu time      1.2457: real time      1.2509
    TRIAL :  cpu time     40.5869: real time     40.9091
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1149: real time      0.1160
    --------------------------------------------
      LOOP:  cpu time     42.6731: real time     43.0067

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8358795E-04  (-0.6503107E-04)
 number of electron      15.0000000 magnetization      -0.0009504
 augmentation part       -0.0023179 magnetization       0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.26360993
  -Hartree energ DENC   =      -702.09631042
  -exchange      EXHF   =        33.36347474
  -V(xc)+E(xc)   XCENC  =       -83.53784677
  PAW double counting   =    103435.41734985  -103334.46888817
  entropy T*S    EENTRO =        -0.01139473
  eigenvalues    EBANDS =       -35.65625068
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14487540 eV

  energy without entropy =      -14.13348067  energy(sigma->0) =      -14.14107716
  exchange ACFDT corr.  =        -0.01202230  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7241: real time      0.7294
    SETDIJ:  cpu time      1.2443: real time      1.2494
    TRIAL :  cpu time     40.5500: real time     40.8723
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1145: real time      0.1156
    --------------------------------------------
      LOOP:  cpu time     42.6346: real time     42.9684

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5468556E-04  (-0.4199867E-04)
 number of electron      15.0000000 magnetization      -0.0009624
 augmentation part       -0.0023126 magnetization       0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.26360993
  -Hartree energ DENC   =      -702.06589000
  -exchange      EXHF   =        33.36327933
  -V(xc)+E(xc)   XCENC  =       -83.53791463
  PAW double counting   =    103436.27332738  -103335.32487582
  entropy T*S    EENTRO =        -0.01139125
  eigenvalues    EBANDS =       -35.68645579
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14493009 eV

  energy without entropy =      -14.13353884  energy(sigma->0) =      -14.14113301
  exchange ACFDT corr.  =        -0.01202562  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7233: real time      0.7286
    SETDIJ:  cpu time      1.2443: real time      1.2494
    TRIAL :  cpu time     40.5339: real time     40.8568
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1141: real time      0.1152
    --------------------------------------------
      LOOP:  cpu time     42.6176: real time     42.9520

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3484514E-04  (-0.2527559E-04)
 number of electron      15.0000000 magnetization      -0.0009747
 augmentation part       -0.0023076 magnetization       0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.26360993
  -Hartree energ DENC   =      -702.04306942
  -exchange      EXHF   =        33.36319644
  -V(xc)+E(xc)   XCENC  =       -83.53794427
  PAW double counting   =    103438.07590582  -103337.12748189
  entropy T*S    EENTRO =        -0.01138930
  eigenvalues    EBANDS =       -35.70917453
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14496493 eV

  energy without entropy =      -14.13357563  energy(sigma->0) =      -14.14116850
  exchange ACFDT corr.  =        -0.01202951  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7229: real time      0.7283
    SETDIJ:  cpu time      1.2437: real time      1.2490
    TRIAL :  cpu time     40.6994: real time     41.0196
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1145: real time      0.1156
    --------------------------------------------
      LOOP:  cpu time     42.7830: real time     43.1149

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2139086E-04  (-0.1531860E-04)
 number of electron      15.0000000 magnetization      -0.0009871
 augmentation part       -0.0023028 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.26360993
  -Hartree energ DENC   =      -702.04923891
  -exchange      EXHF   =        33.36323392
  -V(xc)+E(xc)   XCENC  =       -83.53792730
  PAW double counting   =    103441.08425108  -103340.13582877
  entropy T*S    EENTRO =        -0.01138836
  eigenvalues    EBANDS =       -35.70308120
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14498632 eV

  energy without entropy =      -14.13359797  energy(sigma->0) =      -14.14119020
  exchange ACFDT corr.  =        -0.01203522  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7288
    SETDIJ:  cpu time      1.2437: real time      1.2489
    TRIAL :  cpu time     40.6515: real time     40.9738
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1152: real time      0.1163
    --------------------------------------------
      LOOP:  cpu time     42.7356: real time     43.0694

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1273509E-04  (-0.8787886E-05)
 number of electron      15.0000000 magnetization      -0.0009996
 augmentation part       -0.0022983 magnetization       0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.26360993
  -Hartree energ DENC   =      -702.06666466
  -exchange      EXHF   =        33.36330563
  -V(xc)+E(xc)   XCENC  =       -83.53789425
  PAW double counting   =    103445.08828635  -103344.13988973
  entropy T*S    EENTRO =        -0.01138745
  eigenvalues    EBANDS =       -35.68574821
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14499906 eV

  energy without entropy =      -14.13361160  energy(sigma->0) =      -14.14120324
  exchange ACFDT corr.  =        -0.01204131  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7225: real time      0.7278
    SETDIJ:  cpu time      1.2441: real time      1.2492
    TRIAL :  cpu time     40.6772: real time     41.0003
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.6109: real time     40.9297
    CHARGE:  cpu time      0.1146: real time      0.1157
    --------------------------------------------
      LOOP:  cpu time     83.3713: real time     84.0247

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7286522E-05  (-0.4982055E-05)
 number of electron      15.0000000 magnetization      -0.0010121
 augmentation part       -0.0022946 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.26360993
  -Hartree energ DENC   =      -702.07387267
  -exchange      EXHF   =        33.36331516
  -V(xc)+E(xc)   XCENC  =       -83.53787515
  PAW double counting   =    103449.26895424  -103348.32056597
  entropy T*S    EENTRO =        -0.01138645
  eigenvalues    EBANDS =       -35.67858817
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14500635 eV

  energy without entropy =      -14.13361990  energy(sigma->0) =      -14.14121086
  exchange ACFDT corr.  =        -0.01204626  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8990


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7927       2 -69.8648       3 -69.6788       4 -69.8629       5 -69.7928
 
 
 
 E-fermi :   3.3734     XC(G=0):  -5.1123     alpha+bet : -8.9779

 Fermi energy:         3.3734067393

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9012      1.00000
      2     -10.0717      1.00000
      3      -8.6185      1.00000
      4      -6.7062      1.00000
      5      -4.3157      1.00000
      6      -1.5545      1.00000
      7       1.6070      1.00000
      8       4.6831     -0.00000
      9       5.4108     -0.00000
     10       7.9327     -0.00000
     11       8.0102     -0.00000
     12      11.9021      0.00000
     13      12.2000      0.00000
     14      16.0606      0.00000
     15      16.2070      0.00000
     16      16.3940      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0676      1.00000
      2      -9.2363      1.00000
      3      -7.7800      1.00000
      4      -5.8557      1.00000
      5      -3.4503      1.00000
      6      -0.7072      1.00000
      7       2.4544      1.00000
      8       5.3969     -0.00000
      9       6.1038     -0.00000
     10       8.4836     -0.00000
     11       8.6417     -0.00000
     12       9.6985      0.00000
     13      10.1838      0.00000
     14      11.3597      0.00000
     15      12.5176      0.00000
     16      12.7865      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0676      1.00000
      2      -9.2363      1.00000
      3      -7.7800      1.00000
      4      -5.8557      1.00000
      5      -3.4503      1.00000
      6      -0.7072      1.00000
      7       2.4544      1.00000
      8       5.3969     -0.00000
      9       6.1038     -0.00000
     10       8.4836     -0.00000
     11       8.6417     -0.00000
     12       9.6985      0.00000
     13      10.1838      0.00000
     14      11.3599      0.00000
     15      12.6917      0.00000
     16      12.9088      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0676      1.00000
      2      -9.2363      1.00000
      3      -7.7800      1.00000
      4      -5.8557      1.00000
      5      -3.4503      1.00000
      6      -0.7072      1.00000
      7       2.4544      1.00000
      8       5.3969     -0.00000
      9       6.1038     -0.00000
     10       8.4836     -0.00000
     11       8.6417     -0.00000
     12       9.6985      0.00000
     13      10.1838      0.00000
     14      11.3597      0.00000
     15      12.5192      0.00000
     16      12.8154      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5643      1.00000
      2      -6.7259      1.00000
      3      -5.2622      1.00000
      4      -3.3090      1.00000
      5      -0.9080      1.00000
      6       1.6246      1.00000
      7       2.5020      1.00000
      8       3.4194      0.31223
      9       4.7550     -0.00000
     10       5.1338     -0.00000
     11       6.5805     -0.00000
     12       7.7094     -0.00000
     13       8.2115     -0.00000
     14       8.7256     -0.00000
     15      10.5332      0.00000
     16      10.8600      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5643      1.00000
      2      -6.7259      1.00000
      3      -5.2622      1.00000
      4      -3.3090      1.00000
      5      -0.9080      1.00000
      6       1.6246      1.00000
      7       2.5020      1.00000
      8       3.4194      0.31219
      9       4.7550     -0.00000
     10       5.1338     -0.00000
     11       6.5805     -0.00000
     12       7.7094     -0.00000
     13       8.2115     -0.00000
     14       8.7256     -0.00000
     15      10.5297      0.00000
     16      10.8532      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5643      1.00000
      2      -6.7259      1.00000
      3      -5.2622      1.00000
      4      -3.3090      1.00000
      5      -0.9080      1.00000
      6       1.6246      1.00000
      7       2.5020      1.00000
      8       3.4194      0.31219
      9       4.7550     -0.00000
     10       5.1338     -0.00000
     11       6.5805     -0.00000
     12       7.7094     -0.00000
     13       8.2115     -0.00000
     14       8.7256     -0.00000
     15      10.5354      0.00000
     16      10.8687      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3888      1.00000
      2      -3.3762      1.00000
      3      -2.5561      1.00000
      4      -2.5270      1.00000
      5      -1.3275      1.00000
      6      -0.9250      1.00000
      7       0.7037      1.00000
      8       1.4464      1.00000
      9       3.4060      0.37092
     10       3.5442     -0.00114
     11       5.7310     -0.00000
     12       6.0621     -0.00000
     13       8.4049     -0.00000
     14       8.8881      0.00000
     15      10.5070      0.00000
     16      10.6018      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3888      1.00000
      2      -3.3762      1.00000
      3      -2.5561      1.00000
      4      -2.5270      1.00000
      5      -1.3275      1.00000
      6      -0.9250      1.00000
      7       0.7037      1.00000
      8       1.4464      1.00000
      9       3.4060      0.37082
     10       3.5442     -0.00114
     11       5.7310     -0.00000
     12       6.0621     -0.00000
     13       8.4049     -0.00000
     14       8.8881      0.00000
     15      10.5453      0.00000
     16      10.9524      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3888      1.00000
      2      -3.3762      1.00000
      3      -2.5561      1.00000
      4      -2.5270      1.00000
      5      -1.3275      1.00000
      6      -0.9250      1.00000
      7       0.7037      1.00000
      8       1.4464      1.00000
      9       3.4060      0.37087
     10       3.5442     -0.00114
     11       5.7310     -0.00000
     12       6.0621     -0.00000
     13       8.4049     -0.00000
     14       8.8881      0.00000
     15      10.3060      0.00000
     16      10.5841      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3987      1.00000
      2      -7.5636      1.00000
      3      -6.1024      1.00000
      4      -4.1551      1.00000
      5      -1.7386      1.00000
      6       0.9621      1.00000
      7       3.9677     -0.00011
      8       6.0206     -0.00000
      9       6.4729     -0.00000
     10       7.1629     -0.00000
     11       7.3471     -0.00000
     12       7.3860     -0.00000
     13       7.5938     -0.00000
     14       8.3416     -0.00000
     15       8.7282     -0.00000
     16      10.0740      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3987      1.00000
      2      -7.5636      1.00000
      3      -6.1024      1.00000
      4      -4.1551      1.00000
      5      -1.7386      1.00000
      6       0.9621      1.00000
      7       3.9677     -0.00011
      8       6.0206     -0.00000
      9       6.4729     -0.00000
     10       7.1629     -0.00000
     11       7.3471     -0.00000
     12       7.3860     -0.00000
     13       7.5938     -0.00000
     14       8.3419     -0.00000
     15       8.7264     -0.00000
     16      10.0771      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3987      1.00000
      2      -7.5636      1.00000
      3      -6.1024      1.00000
      4      -4.1551      1.00000
      5      -1.7386      1.00000
      6       0.9621      1.00000
      7       3.9677     -0.00011
      8       6.0206     -0.00000
      9       6.4729     -0.00000
     10       7.1629     -0.00000
     11       7.3471     -0.00000
     12       7.3860     -0.00000
     13       7.5938     -0.00000
     14       8.3418     -0.00000
     15       8.7277     -0.00000
     16      10.0817      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0464      1.00000
      2      -4.2088      1.00000
      3      -2.7571      1.00000
      4      -0.8379      1.00000
      5      -0.0510      1.00000
      6       0.6491      1.00000
      7       1.6885      1.00000
      8       2.5484      1.00000
      9       4.1178     -0.00000
     10       4.3383     -0.00000
     11       4.9072     -0.00000
     12       5.6852     -0.00000
     13       6.6115     -0.00000
     14       7.3771     -0.00000
     15       7.5251     -0.00000
     16       8.9030      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0464      1.00000
      2      -4.2088      1.00000
      3      -2.7571      1.00000
      4      -0.8379      1.00000
      5      -0.0510      1.00000
      6       0.6491      1.00000
      7       1.6885      1.00000
      8       2.5484      1.00000
      9       4.1178     -0.00000
     10       4.3383     -0.00000
     11       4.9072     -0.00000
     12       5.6852     -0.00000
     13       6.6115     -0.00000
     14       7.3771     -0.00000
     15       7.5252     -0.00000
     16       8.9029      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0464      1.00000
      2      -4.2088      1.00000
      3      -2.7571      1.00000
      4      -0.8379      1.00000
      5      -0.0510      1.00000
      6       0.6491      1.00000
      7       1.6885      1.00000
      8       2.5484      1.00000
      9       4.1178     -0.00000
     10       4.3383     -0.00000
     11       4.9072     -0.00000
     12       5.6852     -0.00000
     13       6.6115     -0.00000
     14       7.3771     -0.00000
     15       7.5251     -0.00000
     16       8.9359      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0464      1.00000
      2      -4.2088      1.00000
      3      -2.7571      1.00000
      4      -0.8379      1.00000
      5      -0.0510      1.00000
      6       0.6491      1.00000
      7       1.6885      1.00000
      8       2.5484      1.00000
      9       4.1178     -0.00000
     10       4.3383     -0.00000
     11       4.9072     -0.00000
     12       5.6852     -0.00000
     13       6.6115     -0.00000
     14       7.3771     -0.00000
     15       7.5252     -0.00000
     16       8.8718      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0464      1.00000
      2      -4.2088      1.00000
      3      -2.7571      1.00000
      4      -0.8379      1.00000
      5      -0.0510      1.00000
      6       0.6491      1.00000
      7       1.6885      1.00000
      8       2.5484      1.00000
      9       4.1178     -0.00000
     10       4.3383     -0.00000
     11       4.9072     -0.00000
     12       5.6852     -0.00000
     13       6.6115     -0.00000
     14       7.3771     -0.00000
     15       7.5252     -0.00000
     16       8.9331      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0464      1.00000
      2      -4.2088      1.00000
      3      -2.7571      1.00000
      4      -0.8379      1.00000
      5      -0.0510      1.00000
      6       0.6491      1.00000
      7       1.6885      1.00000
      8       2.5484      1.00000
      9       4.1178     -0.00000
     10       4.3383     -0.00000
     11       4.9072     -0.00000
     12       5.6852     -0.00000
     13       6.6115     -0.00000
     14       7.3772     -0.00000
     15       7.5253     -0.00000
     16       8.9397      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8446      1.00000
      2      -0.8431      1.00000
      3      -0.8087      1.00000
      4      -0.0701      1.00000
      5      -0.0348      1.00000
      6      -0.0343      1.00000
      7       1.0521      1.00000
      8       1.0539      1.00000
      9       1.7551      1.00000
     10       2.7214      1.00002
     11       4.1594     -0.00000
     12       4.1606     -0.00000
     13       6.0032     -0.00000
     14       6.0041     -0.00000
     15       6.0213     -0.00000
     16       8.0824     -0.00000
 Fermi energy:         3.3734067393

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9015      1.00000
      2     -10.0722      1.00000
      3      -8.6188      1.00000
      4      -6.7065      1.00000
      5      -4.3162      1.00000
      6      -1.5549      1.00000
      7       1.6067      1.00000
      8       4.6828     -0.00000
      9       5.4107     -0.00000
     10       7.9326     -0.00000
     11       8.0100     -0.00000
     12      11.9019      0.00000
     13      12.1998      0.00000
     14      16.0483      0.00000
     15      16.2981      0.00000
     16      16.6411      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0680      1.00000
      2      -9.2368      1.00000
      3      -7.7803      1.00000
      4      -5.8561      1.00000
      5      -3.4509      1.00000
      6      -0.7076      1.00000
      7       2.4541      1.00000
      8       5.3967     -0.00000
      9       6.1038     -0.00000
     10       8.4834     -0.00000
     11       8.6416     -0.00000
     12       9.6981      0.00000
     13      10.1832      0.00000
     14      11.3594      0.00000
     15      12.5204      0.00000
     16      12.8371      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0680      1.00000
      2      -9.2368      1.00000
      3      -7.7803      1.00000
      4      -5.8561      1.00000
      5      -3.4509      1.00000
      6      -0.7076      1.00000
      7       2.4541      1.00000
      8       5.3967     -0.00000
      9       6.1038     -0.00000
     10       8.4834     -0.00000
     11       8.6416     -0.00000
     12       9.6981      0.00000
     13      10.1831      0.00000
     14      11.3594      0.00000
     15      12.5201      0.00000
     16      12.8309      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0680      1.00000
      2      -9.2368      1.00000
      3      -7.7803      1.00000
      4      -5.8561      1.00000
      5      -3.4509      1.00000
      6      -0.7076      1.00000
      7       2.4541      1.00000
      8       5.3967     -0.00000
      9       6.1038     -0.00000
     10       8.4834     -0.00000
     11       8.6416     -0.00000
     12       9.6981      0.00000
     13      10.1831      0.00000
     14      11.3594      0.00000
     15      12.5220      0.00000
     16      12.8395      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5646      1.00000
      2      -6.7265      1.00000
      3      -5.2626      1.00000
      4      -3.3094      1.00000
      5      -0.9087      1.00000
      6       1.6242      1.00000
      7       2.5015      1.00000
      8       3.4184      0.31588
      9       4.7545     -0.00000
     10       5.1336     -0.00000
     11       6.5801     -0.00000
     12       7.7092     -0.00000
     13       8.2115     -0.00000
     14       8.7250     -0.00000
     15      10.5344      0.00000
     16      10.8645      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5646      1.00000
      2      -6.7265      1.00000
      3      -5.2626      1.00000
      4      -3.3094      1.00000
      5      -0.9087      1.00000
      6       1.6242      1.00000
      7       2.5015      1.00000
      8       3.4184      0.31592
      9       4.7545     -0.00000
     10       5.1336     -0.00000
     11       6.5801     -0.00000
     12       7.7092     -0.00000
     13       8.2115     -0.00000
     14       8.7250     -0.00000
     15      10.5306      0.00000
     16      10.8540      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5646      1.00000
      2      -6.7265      1.00000
      3      -5.2626      1.00000
      4      -3.3094      1.00000
      5      -0.9087      1.00000
      6       1.6242      1.00000
      7       2.5015      1.00000
      8       3.4184      0.31594
      9       4.7545     -0.00000
     10       5.1336     -0.00000
     11       6.5801     -0.00000
     12       7.7092     -0.00000
     13       8.2115     -0.00000
     14       8.7250     -0.00000
     15      10.5349      0.00000
     16      10.8666      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3893      1.00000
      2      -3.3766      1.00000
      3      -2.5569      1.00000
      4      -2.5278      1.00000
      5      -1.3280      1.00000
      6      -0.9253      1.00000
      7       0.7034      1.00000
      8       1.4457      1.00000
      9       3.4049      0.37507
     10       3.5438     -0.00068
     11       5.7305     -0.00000
     12       6.0618     -0.00000
     13       8.4044     -0.00000
     14       8.8880      0.00000
     15      10.4404      0.00000
     16      10.5657      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3893      1.00000
      2      -3.3766      1.00000
      3      -2.5569      1.00000
      4      -2.5278      1.00000
      5      -1.3280      1.00000
      6      -0.9253      1.00000
      7       0.7034      1.00000
      8       1.4457      1.00000
      9       3.4049      0.37515
     10       3.5438     -0.00069
     11       5.7304     -0.00000
     12       6.0618     -0.00000
     13       8.4044     -0.00000
     14       8.8879      0.00000
     15      10.3008      0.00000
     16      10.5898      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3893      1.00000
      2      -3.3766      1.00000
      3      -2.5569      1.00000
      4      -2.5278      1.00000
      5      -1.3280      1.00000
      6      -0.9253      1.00000
      7       0.7034      1.00000
      8       1.4457      1.00000
      9       3.4048      0.37522
     10       3.5438     -0.00070
     11       5.7304     -0.00000
     12       6.0618     -0.00000
     13       8.4044     -0.00000
     14       8.8879      0.00000
     15      10.2856      0.00000
     16      10.5877      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3991      1.00000
      2      -7.5642      1.00000
      3      -6.1027      1.00000
      4      -4.1555      1.00000
      5      -1.7392      1.00000
      6       0.9617      1.00000
      7       3.9673     -0.00011
      8       6.0201     -0.00000
      9       6.4725     -0.00000
     10       7.1623     -0.00000
     11       7.3469     -0.00000
     12       7.3853     -0.00000
     13       7.5937     -0.00000
     14       8.3410     -0.00000
     15       8.7258     -0.00000
     16      10.0946      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3991      1.00000
      2      -7.5642      1.00000
      3      -6.1027      1.00000
      4      -4.1555      1.00000
      5      -1.7392      1.00000
      6       0.9617      1.00000
      7       3.9673     -0.00011
      8       6.0201     -0.00000
      9       6.4725     -0.00000
     10       7.1623     -0.00000
     11       7.3469     -0.00000
     12       7.3853     -0.00000
     13       7.5937     -0.00000
     14       8.3411     -0.00000
     15       8.7269     -0.00000
     16      10.0925      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3991      1.00000
      2      -7.5642      1.00000
      3      -6.1027      1.00000
      4      -4.1555      1.00000
      5      -1.7392      1.00000
      6       0.9617      1.00000
      7       3.9673     -0.00011
      8       6.0201     -0.00000
      9       6.4725     -0.00000
     10       7.1623     -0.00000
     11       7.3469     -0.00000
     12       7.3853     -0.00000
     13       7.5937     -0.00000
     14       8.3408     -0.00000
     15       8.7258     -0.00000
     16      10.0809      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0468      1.00000
      2      -4.2094      1.00000
      3      -2.7575      1.00000
      4      -0.8383      1.00000
      5      -0.0514      1.00000
      6       0.6484      1.00000
      7       1.6879      1.00000
      8       2.5479      1.00000
      9       4.1173     -0.00000
     10       4.3381     -0.00000
     11       4.9068     -0.00000
     12       5.6846     -0.00000
     13       6.6109     -0.00000
     14       7.3767     -0.00000
     15       7.5250     -0.00000
     16       8.9132      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0468      1.00000
      2      -4.2094      1.00000
      3      -2.7575      1.00000
      4      -0.8383      1.00000
      5      -0.0514      1.00000
      6       0.6484      1.00000
      7       1.6879      1.00000
      8       2.5479      1.00000
      9       4.1173     -0.00000
     10       4.3381     -0.00000
     11       4.9068     -0.00000
     12       5.6846     -0.00000
     13       6.6109     -0.00000
     14       7.3767     -0.00000
     15       7.5250     -0.00000
     16       8.8663      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0468      1.00000
      2      -4.2094      1.00000
      3      -2.7575      1.00000
      4      -0.8383      1.00000
      5      -0.0514      1.00000
      6       0.6484      1.00000
      7       1.6879      1.00000
      8       2.5479      1.00000
      9       4.1173     -0.00000
     10       4.3381     -0.00000
     11       4.9068     -0.00000
     12       5.6846     -0.00000
     13       6.6109     -0.00000
     14       7.3767     -0.00000
     15       7.5250     -0.00000
     16       8.8956      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0468      1.00000
      2      -4.2094      1.00000
      3      -2.7575      1.00000
      4      -0.8383      1.00000
      5      -0.0514      1.00000
      6       0.6484      1.00000
      7       1.6879      1.00000
      8       2.5479      1.00000
      9       4.1173     -0.00000
     10       4.3381     -0.00000
     11       4.9068     -0.00000
     12       5.6846     -0.00000
     13       6.6109     -0.00000
     14       7.3767     -0.00000
     15       7.5248     -0.00000
     16       8.9196      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0468      1.00000
      2      -4.2094      1.00000
      3      -2.7575      1.00000
      4      -0.8383      1.00000
      5      -0.0514      1.00000
      6       0.6484      1.00000
      7       1.6879      1.00000
      8       2.5479      1.00000
      9       4.1173     -0.00000
     10       4.3381     -0.00000
     11       4.9068     -0.00000
     12       5.6846     -0.00000
     13       6.6109     -0.00000
     14       7.3767     -0.00000
     15       7.5249     -0.00000
     16       8.8726      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0468      1.00000
      2      -4.2094      1.00000
      3      -2.7575      1.00000
      4      -0.8383      1.00000
      5      -0.0514      1.00000
      6       0.6484      1.00000
      7       1.6879      1.00000
      8       2.5479      1.00000
      9       4.1173     -0.00000
     10       4.3381     -0.00000
     11       4.9068     -0.00000
     12       5.6846     -0.00000
     13       6.6109     -0.00000
     14       7.3767     -0.00000
     15       7.5249     -0.00000
     16       8.9170      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8450      1.00000
      2      -0.8436      1.00000
      3      -0.8090      1.00000
      4      -0.0706      1.00000
      5      -0.0354      1.00000
      6      -0.0350      1.00000
      7       1.0517      1.00000
      8       1.0535      1.00000
      9       1.7549      1.00000
     10       2.7213      1.00002
     11       4.1589     -0.00000
     12       4.1601     -0.00000
     13       6.0025     -0.00000
     14       6.0034     -0.00000
     15       6.0210     -0.00000
     16       8.0787     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.063  13.764  -0.000  -0.002   0.000  -0.000  -0.007   0.000
 13.764  23.490  -0.000  -0.004   0.000  -0.000  -0.012   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.004   0.000   1.881  -0.000   0.000   5.470  -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
 -0.007  -0.012   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  13.764   0.000  -0.002  -0.000   0.000  -0.007  -0.000
 13.764  23.490   0.000  -0.004  -0.000   0.000  -0.012  -0.000
  0.000   0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.004   0.000   1.881  -0.000   0.000   5.470  -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
 -0.007  -0.012   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
117.029 -62.501  -0.000  -0.034   0.000  -0.000  -0.032   0.000
-62.501  33.380   0.000   0.009  -0.000   0.000   0.018  -0.000
 -0.000   0.000   2.098  -0.000  -0.000  -0.326   0.000   0.000
 -0.034   0.009  -0.000   1.683   0.000   0.000  -0.259  -0.000
  0.000  -0.000  -0.000   0.000   2.098   0.000  -0.000  -0.326
 -0.000   0.000  -0.326   0.000   0.000   0.051  -0.000  -0.000
 -0.032   0.018   0.000  -0.259  -0.000  -0.000   0.040   0.000
  0.000  -0.000   0.000  -0.000  -0.326  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.009   0.005  -0.000   0.001   0.000   0.000  -0.000  -0.000
  0.005  -0.002   0.000  -0.001  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.001  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     33.6980: real time     33.9308
    FORNL :  cpu time      0.3803: real time      0.3850
    FORCOR:  cpu time      1.9650: 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
 -----------------------------------------------------------------------------------------------
   -.107E-04 0.162E-04 0.183E+03   0.475E-13 0.355E-13 -.182E+03   0.891E-05 -.169E-04 -.138E+01
   0.840E-05 -.157E-04 0.896E+02   -.105E-13 -.792E-14 -.905E+02   -.163E-04 0.171E-04 0.885E+00
   0.257E-05 0.712E-05 0.150E-01   -.127E-12 -.789E-13 -.140E-01   0.281E-05 -.467E-05 -.478E-02
   -.272E-04 -.970E-05 -.896E+02   0.130E-12 0.819E-13 0.905E+02   0.240E-04 0.205E-05 -.864E+00
   -.854E-04 0.271E-04 -.183E+03   -.496E-13 -.274E-13 0.182E+03   0.931E-04 -.331E-04 0.138E+01
 -----------------------------------------------------------------------------------------------
   -.119E-03 0.259E-04 -.823E-02   -.971E-14 0.313E-14 0.568E-13   0.113E-03 -.355E-04 0.175E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001      0.000002     -0.053886
      0.00000      0.00000      2.31530        -0.000007      0.000003     -0.019966
      1.42873      0.82488      4.66480         0.000006      0.000005     -0.005585
      2.85746      1.64976      7.01259        -0.000003     -0.000006      0.030822
      0.00000      0.00000      9.32984         0.000006     -0.000004      0.048615
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000011      0.010384


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.14500635 eV

  energy  without entropy=      -14.13361990  energy(sigma->0) =      -14.14121086
 
 d Force =-0.9207076E-03[-0.102E-02,-0.826E-03]  d Energy =-0.8553336E-03-0.654E-04
 d Force =-0.3617377E+01[-0.362E+01,-0.361E+01]  d Ewald  =-0.3617376E+01-0.722E-06


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


    POTLOK:  cpu time      1.9680: real time      1.9785


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.181E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.6672
 eigenvalue spectrum of G is  4.6672


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


    WAVPRE:  cpu time      0.0061: real time      0.0564
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0345: real time      0.0346
    POTLOK:  cpu time      1.9674: real time      1.9781
    EDDIAG:  cpu time     40.6421: real time     40.9601
    CHARGE:  cpu time      0.1144: real time      0.1155
 writing wavefunctions
     LOOP+:  cpu time    675.3259: real time    680.8037


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


    POTLOK:  cpu time      0.7254: real time      0.7306
    SETDIJ:  cpu time      1.2429: real time      1.2479
    TRIAL :  cpu time     40.5976: real time     40.9193
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1150: real time      0.1161
    --------------------------------------------
      LOOP:  cpu time     42.6849: real time     43.0189

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9693037E-02  (-0.7623799E-02)
 number of electron      15.0000000 magnetization      -0.0010829
 augmentation part       -0.0026572 magnetization       0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.06581209
  -Hartree energ DENC   =      -698.31609097
  -exchange      EXHF   =        33.34794486
  -V(xc)+E(xc)   XCENC  =       -83.54323219
  PAW double counting   =    103187.96027296  -103087.01046556
  entropy T*S    EENTRO =        -0.01137803
  eigenvalues    EBANDS =       -34.20947686
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.13530602 eV

  energy without entropy =      -14.12392799  energy(sigma->0) =      -14.13151334
  exchange ACFDT corr.  =        -0.01184811  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7292
    SETDIJ:  cpu time      1.2452: real time      1.2504
    TRIAL :  cpu time     40.7369: real time     41.0594
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1148: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     42.8225: real time     43.1566

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4212927E-02  (-0.4837109E-02)
 number of electron      15.0000000 magnetization      -0.0010835
 augmentation part       -0.0026444 magnetization       0.0000039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.06581209
  -Hartree energ DENC   =      -697.10764261
  -exchange      EXHF   =        33.34228599
  -V(xc)+E(xc)   XCENC  =       -83.54537130
  PAW double counting   =    103174.80617853  -103073.85630312
  entropy T*S    EENTRO =        -0.01133455
  eigenvalues    EBANDS =       -35.41448476
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.13951895 eV

  energy without entropy =      -14.12818440  energy(sigma->0) =      -14.13574077
  exchange ACFDT corr.  =        -0.01173261  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7229: real time      0.7282
    SETDIJ:  cpu time      1.2455: real time      1.2507
    TRIAL :  cpu time     40.7091: real time     41.0321
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1151: real time      0.1162
    --------------------------------------------
      LOOP:  cpu time     42.7946: real time     43.1293

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3296208E-02  (-0.2411384E-02)
 number of electron      15.0000000 magnetization      -0.0010895
 augmentation part       -0.0026356 magnetization       0.0000059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.06581209
  -Hartree energ DENC   =      -696.46101864
  -exchange      EXHF   =        33.33774304
  -V(xc)+E(xc)   XCENC  =       -83.54703308
  PAW double counting   =    103173.99240184  -103073.04248775
  entropy T*S    EENTRO =        -0.01134913
  eigenvalues    EBANDS =       -36.05828236
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14281516 eV

  energy without entropy =      -14.13146603  energy(sigma->0) =      -14.13903211
  exchange ACFDT corr.  =        -0.01165540  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7288
    SETDIJ:  cpu time      1.2460: real time      1.2511
    TRIAL :  cpu time     40.7457: real time     41.0674
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1146: real time      0.1157
    --------------------------------------------
      LOOP:  cpu time     42.8315: real time     43.1648

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1636992E-02  (-0.1565476E-02)
 number of electron      15.0000000 magnetization      -0.0010990
 augmentation part       -0.0026362 magnetization       0.0000065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.06581209
  -Hartree energ DENC   =      -696.69876067
  -exchange      EXHF   =        33.33657514
  -V(xc)+E(xc)   XCENC  =       -83.54741687
  PAW double counting   =    103187.80242252  -103086.85260248
  entropy T*S    EENTRO =        -0.01137159
  eigenvalues    EBANDS =       -35.82051700
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14445215 eV

  energy without entropy =      -14.13308056  energy(sigma->0) =      -14.14066162
  exchange ACFDT corr.  =        -0.01165639  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7232: real time      0.7285
    SETDIJ:  cpu time      1.2437: real time      1.2488
    TRIAL :  cpu time     40.7552: real time     41.0772
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1152: real time      0.1163
    --------------------------------------------
      LOOP:  cpu time     42.8390: real time     43.1725

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8737031E-03  (-0.5529556E-03)
 number of electron      15.0000000 magnetization      -0.0011094
 augmentation part       -0.0026387 magnetization       0.0000061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.06581209
  -Hartree energ DENC   =      -697.07599419
  -exchange      EXHF   =        33.33721651
  -V(xc)+E(xc)   XCENC  =       -83.54718304
  PAW double counting   =    103210.29740986  -103109.34782317
  entropy T*S    EENTRO =        -0.01136793
  eigenvalues    EBANDS =       -35.44477658
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14532585 eV

  energy without entropy =      -14.13395792  energy(sigma->0) =      -14.14153654
  exchange ACFDT corr.  =        -0.01167604  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7241: real time      0.7294
    SETDIJ:  cpu time      1.2447: real time      1.2498
    TRIAL :  cpu time     40.7639: real time     41.0850
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1151: real time      0.1164
    --------------------------------------------
      LOOP:  cpu time     42.8495: real time     43.1822

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4058206E-03  (-0.3367156E-03)
 number of electron      15.0000000 magnetization      -0.0011200
 augmentation part       -0.0026368 magnetization       0.0000053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.06581209
  -Hartree energ DENC   =      -697.11280957
  -exchange      EXHF   =        33.33783354
  -V(xc)+E(xc)   XCENC  =       -83.54701359
  PAW double counting   =    103241.14303887  -103140.19363833
  entropy T*S    EENTRO =        -0.01135077
  eigenvalues    EBANDS =       -35.40897100
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14573167 eV

  energy without entropy =      -14.13438090  energy(sigma->0) =      -14.14194808
  exchange ACFDT corr.  =        -0.01166802  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7241: real time      0.7295
    SETDIJ:  cpu time      1.2460: real time      1.2511
    TRIAL :  cpu time     40.9136: real time     41.2340
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1149: real time      0.1160
    --------------------------------------------
      LOOP:  cpu time     43.0002: real time     43.3323

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1861167E-03  (-0.1784708E-03)
 number of electron      15.0000000 magnetization      -0.0011306
 augmentation part       -0.0026297 magnetization       0.0000044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.06581209
  -Hartree energ DENC   =      -696.96532488
  -exchange      EXHF   =        33.33808926
  -V(xc)+E(xc)   XCENC  =       -83.54698171
  PAW double counting   =    103277.33124201  -103176.38189471
  entropy T*S    EENTRO =        -0.01134128
  eigenvalues    EBANDS =       -35.55689333
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14591779 eV

  energy without entropy =      -14.13457651  energy(sigma->0) =      -14.14213736
  exchange ACFDT corr.  =        -0.01164362  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7289
    SETDIJ:  cpu time      1.2461: real time      1.2512
    TRIAL :  cpu time     40.8462: real time     41.1661
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1146: real time      0.1157
    --------------------------------------------
      LOOP:  cpu time     42.9322: real time     43.2636

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1188323E-03  (-0.9881262E-04)
 number of electron      15.0000000 magnetization      -0.0011411
 augmentation part       -0.0026189 magnetization       0.0000038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.06581209
  -Hartree energ DENC   =      -696.91651330
  -exchange      EXHF   =        33.33834844
  -V(xc)+E(xc)   XCENC  =       -83.54692304
  PAW double counting   =    103314.68717591  -103213.73785616
  entropy T*S    EENTRO =        -0.01134102
  eigenvalues    EBANDS =       -35.60612354
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14603662 eV

  energy without entropy =      -14.13469560  energy(sigma->0) =      -14.14225628
  exchange ACFDT corr.  =        -0.01162670  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7232: real time      0.7286
    SETDIJ:  cpu time      1.2457: real time      1.2508
    TRIAL :  cpu time     40.8489: real time     41.1691
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1149: real time      0.1160
    --------------------------------------------
      LOOP:  cpu time     42.9345: real time     43.2664

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7791004E-04  (-0.7638433E-04)
 number of electron      15.0000000 magnetization      -0.0011513
 augmentation part       -0.0026067 magnetization       0.0000035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.06581209
  -Hartree energ DENC   =      -696.98898259
  -exchange      EXHF   =        33.33862931
  -V(xc)+E(xc)   XCENC  =       -83.54683425
  PAW double counting   =    103350.57867297  -103249.62938756
  entropy T*S    EENTRO =        -0.01133966
  eigenvalues    EBANDS =       -35.53406773
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14611453 eV

  energy without entropy =      -14.13477488  energy(sigma->0) =      -14.14233465
  exchange ACFDT corr.  =        -0.01161926  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7228: real time      0.7282
    SETDIJ:  cpu time      1.2444: real time      1.2494
    TRIAL :  cpu time     40.8977: real time     41.2197
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1146: real time      0.1158
    --------------------------------------------
      LOOP:  cpu time     42.9812: real time     43.3148

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4946704E-04  (-0.3688100E-04)
 number of electron      15.0000000 magnetization      -0.0011614
 augmentation part       -0.0025954 magnetization       0.0000034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.06581209
  -Hartree energ DENC   =      -697.04716853
  -exchange      EXHF   =        33.33870962
  -V(xc)+E(xc)   XCENC  =       -83.54681566
  PAW double counting   =    103383.23350701  -103282.28422774
  entropy T*S    EENTRO =        -0.01133227
  eigenvalues    EBANDS =       -35.47602539
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14616400 eV

  energy without entropy =      -14.13483173  energy(sigma->0) =      -14.14238658
  exchange ACFDT corr.  =        -0.01161046  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7228: real time      0.7281
    SETDIJ:  cpu time      1.2445: real time      1.2497
    TRIAL :  cpu time     40.8045: real time     41.1250
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1142: real time      0.1153
    --------------------------------------------
      LOOP:  cpu time     42.8879: real time     43.2200

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2907339E-04  (-0.2028929E-04)
 number of electron      15.0000000 magnetization      -0.0011718
 augmentation part       -0.0025859 magnetization       0.0000033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.06581209
  -Hartree energ DENC   =      -697.02841394
  -exchange      EXHF   =        33.33857783
  -V(xc)+E(xc)   XCENC  =       -83.54688104
  PAW double counting   =    103411.24251357  -103310.29321998
  entropy T*S    EENTRO =        -0.01132265
  eigenvalues    EBANDS =       -35.49463358
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14619307 eV

  energy without entropy =      -14.13487042  energy(sigma->0) =      -14.14241886
  exchange ACFDT corr.  =        -0.01159573  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7287
    SETDIJ:  cpu time      1.2453: real time      1.2505
    TRIAL :  cpu time     40.8403: real time     41.1600
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1153: real time      0.1164
    --------------------------------------------
      LOOP:  cpu time     42.9264: real time     43.2578

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1387269E-04  (-0.1073722E-04)
 number of electron      15.0000000 magnetization      -0.0011826
 augmentation part       -0.0025779 magnetization       0.0000034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.06581209
  -Hartree energ DENC   =      -696.98327741
  -exchange      EXHF   =        33.33842595
  -V(xc)+E(xc)   XCENC  =       -83.54695678
  PAW double counting   =    103434.94079840  -103333.99149982
  entropy T*S    EENTRO =        -0.01131537
  eigenvalues    EBANDS =       -35.53957098
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14620695 eV

  energy without entropy =      -14.13489158  energy(sigma->0) =      -14.14243516
  exchange ACFDT corr.  =        -0.01157971  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7287
    SETDIJ:  cpu time      1.2433: real time      1.2484
    TRIAL :  cpu time     40.4357: real time     40.7564
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.5196: real time     40.8396
    CHARGE:  cpu time      0.1147: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     83.0385: real time     83.6909

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7239330E-05  (-0.4661057E-05)
 number of electron      15.0000000 magnetization      -0.0011937
 augmentation part       -0.0025712 magnetization       0.0000034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.06581209
  -Hartree energ DENC   =      -696.96960116
  -exchange      EXHF   =        33.33847984
  -V(xc)+E(xc)   XCENC  =       -83.54698234
  PAW double counting   =    103455.44387803  -103354.49459643
  entropy T*S    EENTRO =        -0.01131049
  eigenvalues    EBANDS =       -35.55319547
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14621419 eV

  energy without entropy =      -14.13490369  energy(sigma->0) =      -14.14244402
  exchange ACFDT corr.  =        -0.01156739  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9610


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7838       2 -69.8649       3 -69.6703       4 -69.8731       5 -69.7923
 
 
 
 E-fermi :   3.3769     XC(G=0):  -5.1156     alpha+bet : -8.9779

 Fermi energy:         3.3769376434

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8790      1.00000
      2     -10.0617      1.00000
      3      -8.6084      1.00000
      4      -6.7010      1.00000
      5      -4.3289      1.00000
      6      -1.5551      1.00000
      7       1.5882      1.00000
      8       4.6680     -0.00000
      9       5.4053     -0.00000
     10       7.9292     -0.00000
     11       8.0004     -0.00000
     12      11.8986      0.00000
     13      12.1920      0.00000
     14      16.0808      0.00000
     15      16.1817      0.00000
     16      16.3020      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0453      1.00000
      2      -9.2262      1.00000
      3      -7.7699      1.00000
      4      -5.8506      1.00000
      5      -3.4641      1.00000
      6      -0.7078      1.00000
      7       2.4361      1.00000
      8       5.3827     -0.00000
      9       6.0985     -0.00000
     10       8.4833     -0.00000
     11       8.6352     -0.00000
     12       9.7139      0.00000
     13      10.1970      0.00000
     14      11.3691      0.00000
     15      12.5123      0.00000
     16      12.7846      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0453      1.00000
      2      -9.2262      1.00000
      3      -7.7699      1.00000
      4      -5.8506      1.00000
      5      -3.4641      1.00000
      6      -0.7078      1.00000
      7       2.4361      1.00000
      8       5.3827     -0.00000
      9       6.0985     -0.00000
     10       8.4833     -0.00000
     11       8.6352     -0.00000
     12       9.7139      0.00000
     13      10.1970      0.00000
     14      11.3692      0.00000
     15      12.6729      0.00000
     16      12.8778      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0453      1.00000
      2      -9.2262      1.00000
      3      -7.7699      1.00000
      4      -5.8506      1.00000
      5      -3.4641      1.00000
      6      -0.7078      1.00000
      7       2.4361      1.00000
      8       5.3827     -0.00000
      9       6.0985     -0.00000
     10       8.4833     -0.00000
     11       8.6352     -0.00000
     12       9.7139      0.00000
     13      10.1970      0.00000
     14      11.3691      0.00000
     15      12.5138      0.00000
     16      12.8090      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5414      1.00000
      2      -6.7152      1.00000
      3      -5.2522      1.00000
      4      -3.3040      1.00000
      5      -0.9229      1.00000
      6       1.6275      1.00000
      7       2.5223      1.00000
      8       3.4344      0.26359
      9       4.7636     -0.00000
     10       5.1180     -0.00000
     11       6.5862     -0.00000
     12       7.6953     -0.00000
     13       8.2059     -0.00000
     14       8.7122     -0.00000
     15      10.5283      0.00000
     16      10.8540      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5414      1.00000
      2      -6.7152      1.00000
      3      -5.2522      1.00000
      4      -3.3040      1.00000
      5      -0.9229      1.00000
      6       1.6275      1.00000
      7       2.5223      1.00000
      8       3.4344      0.26361
      9       4.7636     -0.00000
     10       5.1180     -0.00000
     11       6.5862     -0.00000
     12       7.6952     -0.00000
     13       8.2059     -0.00000
     14       8.7122     -0.00000
     15      10.5256      0.00000
     16      10.8446      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5414      1.00000
      2      -6.7152      1.00000
      3      -5.2522      1.00000
      4      -3.3040      1.00000
      5      -0.9229      1.00000
      6       1.6275      1.00000
      7       2.5223      1.00000
      8       3.4344      0.26362
      9       4.7636     -0.00000
     10       5.1180     -0.00000
     11       6.5862     -0.00000
     12       7.6953     -0.00000
     13       8.2059     -0.00000
     14       8.7122     -0.00000
     15      10.5305      0.00000
     16      10.8584      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3648      1.00000
      2      -3.3516      1.00000
      3      -2.5447      1.00000
      4      -2.5120      1.00000
      5      -1.3167      1.00000
      6      -0.9139      1.00000
      7       0.7101      1.00000
      8       1.4483      1.00000
      9       3.3862      0.44882
     10       3.5289      0.01708
     11       5.7291     -0.00000
     12       6.0587     -0.00000
     13       8.3833     -0.00000
     14       8.8755      0.00000
     15      10.4024      0.00000
     16      10.5851      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3648      1.00000
      2      -3.3516      1.00000
      3      -2.5447      1.00000
      4      -2.5120      1.00000
      5      -1.3167      1.00000
      6      -0.9139      1.00000
      7       0.7101      1.00000
      8       1.4483      1.00000
      9       3.3862      0.44889
     10       3.5289      0.01709
     11       5.7291     -0.00000
     12       6.0587     -0.00000
     13       8.3833     -0.00000
     14       8.8755      0.00000
     15      10.5183      0.00000
     16      10.6214      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3648      1.00000
      2      -3.3516      1.00000
      3      -2.5447      1.00000
      4      -2.5120      1.00000
      5      -1.3167      1.00000
      6      -0.9139      1.00000
      7       0.7101      1.00000
      8       1.4483      1.00000
      9       3.3862      0.44891
     10       3.5289      0.01708
     11       5.7291     -0.00000
     12       6.0587     -0.00000
     13       8.3833     -0.00000
     14       8.8755      0.00000
     15      10.2990      0.00000
     16      10.5755      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3761      1.00000
      2      -7.5532      1.00000
      3      -6.0923      1.00000
      4      -4.1501      1.00000
      5      -1.7530      1.00000
      6       0.9613      1.00000
      7       3.9536     -0.00017
      8       6.0327     -0.00000
      9       6.4907     -0.00000
     10       7.1768     -0.00000
     11       7.3475     -0.00000
     12       7.3946     -0.00000
     13       7.5899     -0.00000
     14       8.3509     -0.00000
     15       8.7362     -0.00000
     16      10.0734      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3761      1.00000
      2      -7.5532      1.00000
      3      -6.0923      1.00000
      4      -4.1501      1.00000
      5      -1.7530      1.00000
      6       0.9613      1.00000
      7       3.9536     -0.00017
      8       6.0327     -0.00000
      9       6.4907     -0.00000
     10       7.1768     -0.00000
     11       7.3475     -0.00000
     12       7.3946     -0.00000
     13       7.5899     -0.00000
     14       8.3510     -0.00000
     15       8.7357     -0.00000
     16      10.0745      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3761      1.00000
      2      -7.5532      1.00000
      3      -6.0923      1.00000
      4      -4.1501      1.00000
      5      -1.7530      1.00000
      6       0.9613      1.00000
      7       3.9536     -0.00017
      8       6.0327     -0.00000
      9       6.4907     -0.00000
     10       7.1768     -0.00000
     11       7.3475     -0.00000
     12       7.3946     -0.00000
     13       7.5899     -0.00000
     14       8.3509     -0.00000
     15       8.7361     -0.00000
     16      10.0771      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0231      1.00000
      2      -4.1973      1.00000
      3      -2.7466      1.00000
      4      -0.8319      1.00000
      5      -0.0269      1.00000
      6       0.6577      1.00000
      7       1.6839      1.00000
      8       2.5535      1.00000
      9       4.1216     -0.00000
     10       4.3425     -0.00000
     11       4.9247     -0.00000
     12       5.6917     -0.00000
     13       6.6065     -0.00000
     14       7.3772     -0.00000
     15       7.5072     -0.00000
     16       8.9012      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0231      1.00000
      2      -4.1973      1.00000
      3      -2.7466      1.00000
      4      -0.8319      1.00000
      5      -0.0269      1.00000
      6       0.6577      1.00000
      7       1.6839      1.00000
      8       2.5535      1.00000
      9       4.1216     -0.00000
     10       4.3425     -0.00000
     11       4.9247     -0.00000
     12       5.6917     -0.00000
     13       6.6065     -0.00000
     14       7.3772     -0.00000
     15       7.5072     -0.00000
     16       8.9012      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0231      1.00000
      2      -4.1973      1.00000
      3      -2.7466      1.00000
      4      -0.8319      1.00000
      5      -0.0269      1.00000
      6       0.6577      1.00000
      7       1.6839      1.00000
      8       2.5535      1.00000
      9       4.1216     -0.00000
     10       4.3425     -0.00000
     11       4.9247     -0.00000
     12       5.6917     -0.00000
     13       6.6065     -0.00000
     14       7.3772     -0.00000
     15       7.5072     -0.00000
     16       8.9371      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0231      1.00000
      2      -4.1973      1.00000
      3      -2.7466      1.00000
      4      -0.8319      1.00000
      5      -0.0269      1.00000
      6       0.6577      1.00000
      7       1.6839      1.00000
      8       2.5535      1.00000
      9       4.1217     -0.00000
     10       4.3425     -0.00000
     11       4.9247     -0.00000
     12       5.6917     -0.00000
     13       6.6065     -0.00000
     14       7.3772     -0.00000
     15       7.5072     -0.00000
     16       8.8654      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0231      1.00000
      2      -4.1973      1.00000
      3      -2.7466      1.00000
      4      -0.8319      1.00000
      5      -0.0269      1.00000
      6       0.6577      1.00000
      7       1.6839      1.00000
      8       2.5535      1.00000
      9       4.1216     -0.00000
     10       4.3425     -0.00000
     11       4.9247     -0.00000
     12       5.6917     -0.00000
     13       6.6065     -0.00000
     14       7.3772     -0.00000
     15       7.5072     -0.00000
     16       8.9354      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0231      1.00000
      2      -4.1973      1.00000
      3      -2.7466      1.00000
      4      -0.8319      1.00000
      5      -0.0269      1.00000
      6       0.6577      1.00000
      7       1.6839      1.00000
      8       2.5535      1.00000
      9       4.1216     -0.00000
     10       4.3425     -0.00000
     11       4.9247     -0.00000
     12       5.6917     -0.00000
     13       6.6065     -0.00000
     14       7.3772     -0.00000
     15       7.5072     -0.00000
     16       8.9405      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8227      1.00000
      2      -0.8186      1.00000
      3      -0.7855      1.00000
      4      -0.0552      1.00000
      5      -0.0265      1.00000
      6      -0.0216      1.00000
      7       1.0626      1.00000
      8       1.0674      1.00000
      9       1.7644      1.00000
     10       2.7289      1.00002
     11       4.1618     -0.00000
     12       4.1644     -0.00000
     13       5.9855     -0.00000
     14       5.9948     -0.00000
     15       6.0055     -0.00000
     16       8.0795     -0.00000
 Fermi energy:         3.3769376434

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8794      1.00000
      2     -10.0623      1.00000
      3      -8.6088      1.00000
      4      -6.7014      1.00000
      5      -4.3296      1.00000
      6      -1.5555      1.00000
      7       1.5879      1.00000
      8       4.6677     -0.00000
      9       5.4052     -0.00000
     10       7.9290     -0.00000
     11       8.0003     -0.00000
     12      11.8985      0.00000
     13      12.1918      0.00000
     14      16.0678      0.00000
     15      16.2204      0.00000
     16      16.5057      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0457      1.00000
      2      -9.2268      1.00000
      3      -7.7703      1.00000
      4      -5.8511      1.00000
      5      -3.4648      1.00000
      6      -0.7083      1.00000
      7       2.4357      1.00000
      8       5.3824     -0.00000
      9       6.0985     -0.00000
     10       8.4831     -0.00000
     11       8.6350     -0.00000
     12       9.7135      0.00000
     13      10.1963      0.00000
     14      11.3688      0.00000
     15      12.5151      0.00000
     16      12.8266      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0457      1.00000
      2      -9.2268      1.00000
      3      -7.7703      1.00000
      4      -5.8511      1.00000
      5      -3.4648      1.00000
      6      -0.7083      1.00000
      7       2.4357      1.00000
      8       5.3824     -0.00000
      9       6.0985     -0.00000
     10       8.4831     -0.00000
     11       8.6350     -0.00000
     12       9.7135      0.00000
     13      10.1963      0.00000
     14      11.3688      0.00000
     15      12.5141      0.00000
     16      12.8213      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0457      1.00000
      2      -9.2268      1.00000
      3      -7.7703      1.00000
      4      -5.8511      1.00000
      5      -3.4648      1.00000
      6      -0.7083      1.00000
      7       2.4357      1.00000
      8       5.3824     -0.00000
      9       6.0985     -0.00000
     10       8.4831     -0.00000
     11       8.6350     -0.00000
     12       9.7135      0.00000
     13      10.1963      0.00000
     14      11.3688      0.00000
     15      12.5161      0.00000
     16      12.8270      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5418      1.00000
      2      -6.7159      1.00000
      3      -5.2526      1.00000
      4      -3.3045      1.00000
      5      -0.9237      1.00000
      6       1.6271      1.00000
      7       2.5217      1.00000
      8       3.4332      0.26765
      9       4.7630     -0.00000
     10       5.1177     -0.00000
     11       6.5856     -0.00000
     12       7.6950     -0.00000
     13       8.2059     -0.00000
     14       8.7114     -0.00000
     15      10.5292      0.00000
     16      10.8551      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5418      1.00000
      2      -6.7159      1.00000
      3      -5.2526      1.00000
      4      -3.3045      1.00000
      5      -0.9237      1.00000
      6       1.6271      1.00000
      7       2.5217      1.00000
      8       3.4332      0.26763
      9       4.7630     -0.00000
     10       5.1177     -0.00000
     11       6.5857     -0.00000
     12       7.6950     -0.00000
     13       8.2059     -0.00000
     14       8.7114     -0.00000
     15      10.5265      0.00000
     16      10.8455      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5418      1.00000
      2      -6.7159      1.00000
      3      -5.2526      1.00000
      4      -3.3045      1.00000
      5      -0.9237      1.00000
      6       1.6271      1.00000
      7       2.5217      1.00000
      8       3.4332      0.26761
      9       4.7630     -0.00000
     10       5.1177     -0.00000
     11       6.5857     -0.00000
     12       7.6950     -0.00000
     13       8.2059     -0.00000
     14       8.7114     -0.00000
     15      10.5301      0.00000
     16      10.8575      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3654      1.00000
      2      -3.3521      1.00000
      3      -2.5456      1.00000
      4      -2.5128      1.00000
      5      -1.3173      1.00000
      6      -0.9143      1.00000
      7       0.7098      1.00000
      8       1.4474      1.00000
      9       3.3848      0.45444
     10       3.5283      0.01782
     11       5.7284     -0.00000
     12       6.0583     -0.00000
     13       8.3827     -0.00000
     14       8.8753      0.00000
     15      10.3506      0.00000
     16      10.5937      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3654      1.00000
      2      -3.3521      1.00000
      3      -2.5456      1.00000
      4      -2.5128      1.00000
      5      -1.3173      1.00000
      6      -0.9143      1.00000
      7       0.7098      1.00000
      8       1.4474      1.00000
      9       3.3848      0.45442
     10       3.5283      0.01783
     11       5.7284     -0.00000
     12       6.0583     -0.00000
     13       8.3827     -0.00000
     14       8.8753      0.00000
     15      10.2902      0.00000
     16      10.5772      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3654      1.00000
      2      -3.3521      1.00000
      3      -2.5456      1.00000
      4      -2.5128      1.00000
      5      -1.3173      1.00000
      6      -0.9143      1.00000
      7       0.7098      1.00000
      8       1.4474      1.00000
      9       3.3848      0.45434
     10       3.5283      0.01784
     11       5.7284     -0.00000
     12       6.0583     -0.00000
     13       8.3827     -0.00000
     14       8.8753      0.00000
     15      10.2881      0.00000
     16      10.5782      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3765      1.00000
      2      -7.5539      1.00000
      3      -6.0927      1.00000
      4      -4.1505      1.00000
      5      -1.7538      1.00000
      6       0.9609      1.00000
      7       3.9532     -0.00017
      8       6.0322     -0.00000
      9       6.4902     -0.00000
     10       7.1761     -0.00000
     11       7.3472     -0.00000
     12       7.3939     -0.00000
     13       7.5898     -0.00000
     14       8.3504     -0.00000
     15       8.7353     -0.00000
     16      10.0858      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3765      1.00000
      2      -7.5539      1.00000
      3      -6.0927      1.00000
      4      -4.1505      1.00000
      5      -1.7538      1.00000
      6       0.9609      1.00000
      7       3.9532     -0.00017
      8       6.0322     -0.00000
      9       6.4902     -0.00000
     10       7.1761     -0.00000
     11       7.3472     -0.00000
     12       7.3939     -0.00000
     13       7.5898     -0.00000
     14       8.3504     -0.00000
     15       8.7354     -0.00000
     16      10.0838      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3765      1.00000
      2      -7.5539      1.00000
      3      -6.0927      1.00000
      4      -4.1505      1.00000
      5      -1.7538      1.00000
      6       0.9609      1.00000
      7       3.9532     -0.00017
      8       6.0322     -0.00000
      9       6.4902     -0.00000
     10       7.1761     -0.00000
     11       7.3472     -0.00000
     12       7.3939     -0.00000
     13       7.5898     -0.00000
     14       8.3503     -0.00000
     15       8.7353     -0.00000
     16      10.0771      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0236      1.00000
      2      -4.1981      1.00000
      3      -2.7471      1.00000
      4      -0.8324      1.00000
      5      -0.0274      1.00000
      6       0.6569      1.00000
      7       1.6832      1.00000
      8       2.5529      1.00000
      9       4.1210     -0.00000
     10       4.3422     -0.00000
     11       4.9243     -0.00000
     12       5.6910     -0.00000
     13       6.6058     -0.00000
     14       7.3767     -0.00000
     15       7.5069     -0.00000
     16       8.8858      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0236      1.00000
      2      -4.1981      1.00000
      3      -2.7471      1.00000
      4      -0.8324      1.00000
      5      -0.0274      1.00000
      6       0.6569      1.00000
      7       1.6832      1.00000
      8       2.5529      1.00000
      9       4.1210     -0.00000
     10       4.3422     -0.00000
     11       4.9243     -0.00000
     12       5.6910     -0.00000
     13       6.6058     -0.00000
     14       7.3767     -0.00000
     15       7.5069     -0.00000
     16       8.8594      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0236      1.00000
      2      -4.1981      1.00000
      3      -2.7471      1.00000
      4      -0.8324      1.00000
      5      -0.0274      1.00000
      6       0.6569      1.00000
      7       1.6832      1.00000
      8       2.5529      1.00000
      9       4.1210     -0.00000
     10       4.3422     -0.00000
     11       4.9243     -0.00000
     12       5.6910     -0.00000
     13       6.6058     -0.00000
     14       7.3767     -0.00000
     15       7.5069     -0.00000
     16       8.8853      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0236      1.00000
      2      -4.1981      1.00000
      3      -2.7471      1.00000
      4      -0.8324      1.00000
      5      -0.0274      1.00000
      6       0.6569      1.00000
      7       1.6832      1.00000
      8       2.5529      1.00000
      9       4.1210     -0.00000
     10       4.3422     -0.00000
     11       4.9243     -0.00000
     12       5.6910     -0.00000
     13       6.6058     -0.00000
     14       7.3767     -0.00000
     15       7.5068     -0.00000
     16       8.9184      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0236      1.00000
      2      -4.1981      1.00000
      3      -2.7471      1.00000
      4      -0.8324      1.00000
      5      -0.0274      1.00000
      6       0.6569      1.00000
      7       1.6832      1.00000
      8       2.5529      1.00000
      9       4.1210     -0.00000
     10       4.3422     -0.00000
     11       4.9243     -0.00000
     12       5.6910     -0.00000
     13       6.6058     -0.00000
     14       7.3767     -0.00000
     15       7.5069     -0.00000
     16       8.8681      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0236      1.00000
      2      -4.1981      1.00000
      3      -2.7471      1.00000
      4      -0.8324      1.00000
      5      -0.0274      1.00000
      6       0.6569      1.00000
      7       1.6832      1.00000
      8       2.5529      1.00000
      9       4.1210     -0.00000
     10       4.3422     -0.00000
     11       4.9243     -0.00000
     12       5.6910     -0.00000
     13       6.6058     -0.00000
     14       7.3767     -0.00000
     15       7.5069     -0.00000
     16       8.9117      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8232      1.00000
      2      -0.8191      1.00000
      3      -0.7858      1.00000
      4      -0.0557      1.00000
      5      -0.0272      1.00000
      6      -0.0224      1.00000
      7       1.0621      1.00000
      8       1.0669      1.00000
      9       1.7642      1.00000
     10       2.7288      1.00002
     11       4.1612     -0.00000
     12       4.1638     -0.00000
     13       5.9847     -0.00000
     14       5.9939     -0.00000
     15       6.0051     -0.00000
     16       8.0756     -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   5.470   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
 -0.007  -0.011  -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  13.764   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   5.470   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
 -0.007  -0.011  -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
117.147 -62.564   0.000  -0.048   0.000  -0.000  -0.030  -0.000
-62.564  33.413  -0.000   0.016  -0.000   0.000   0.017   0.000
  0.000  -0.000   2.097   0.000   0.000  -0.326  -0.000  -0.000
 -0.048   0.016   0.000   1.685  -0.000  -0.000  -0.259   0.000
  0.000  -0.000   0.000  -0.000   2.097  -0.000   0.000  -0.326
 -0.000   0.000  -0.326  -0.000  -0.000   0.051   0.000   0.000
 -0.030   0.017  -0.000  -0.259   0.000   0.000   0.040  -0.000
 -0.000   0.000  -0.000   0.000  -0.326   0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.010   0.005   0.000   0.002  -0.000  -0.000  -0.000   0.000
  0.005  -0.003  -0.000  -0.001   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.002  -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


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     33.6550: real time     33.8892
    FORNL :  cpu time      0.3797: real time      0.3844
    FORCOR:  cpu time      1.9649: real time      1.9755
    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
 -----------------------------------------------------------------------------------------------
   0.485E-04 -.174E-04 0.183E+03   0.491E-13 0.308E-13 -.181E+03   -.504E-04 0.187E-04 -.136E+01
   -.628E-05 0.838E-05 0.891E+02   -.803E-14 -.408E-14 -.900E+02   0.130E-04 -.105E-04 0.914E+00
   0.297E-05 -.944E-07 -.271E+00   -.133E-12 -.752E-13 0.250E+00   -.829E-05 0.220E-05 0.259E-01
   0.137E-04 0.149E-04 -.893E+02   0.128E-12 0.805E-13 0.902E+02   -.899E-05 -.864E-05 -.889E+00
   0.115E-03 -.424E-04 -.182E+03   -.452E-13 -.288E-13 0.181E+03   -.130E-03 0.507E-04 0.130E+01
 -----------------------------------------------------------------------------------------------
   0.182E-03 -.396E-04 -.503E-02   -.971E-14 0.313E-14 0.000E+00   -.184E-03 0.524E-04 -.890E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000002     -0.072874
      0.00000      0.00000      2.31402         0.000008     -0.000005      0.016016
      1.42873      0.82488      4.66729        -0.000004     -0.000001      0.007176
      2.85746      1.64976      7.02573         0.000006      0.000004      0.010441
      0.00000      0.00000      9.35131        -0.000011      0.000004      0.039241
 -----------------------------------------------------------------------------------
    total drift:                               -0.000008      0.000015     -0.014490


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.14621419 eV

  energy  without entropy=      -14.13490369  energy(sigma->0) =      -14.14244402
 
 d Force = 0.1218936E-02[ 0.977E-03, 0.146E-02]  d Energy = 0.1207840E-02 0.111E-04
 d Force = 0.5197798E+01[ 0.519E+01, 0.521E+01]  d Ewald  = 0.5197798E+01 0.178E-06


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


    POTLOK:  cpu time      1.9682: real time      1.9787


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.944E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.1117
 eigenvalue spectrum of G is  5.1117


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


    WAVPRE:  cpu time      0.0060: real time      0.0775
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0342: real time      0.0344
    POTLOK:  cpu time      1.9668: real time      1.9777
    EDDIAG:  cpu time     40.5249: real time     40.8421
    CHARGE:  cpu time      0.1142: real time      0.1153
 writing wavefunctions
     LOOP+:  cpu time    678.3875: real time    683.9735


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


    POTLOK:  cpu time      0.7239: real time      0.7292
    SETDIJ:  cpu time      1.2462: real time      1.2513
    TRIAL :  cpu time     40.5333: real time     40.8550
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1148: real time      0.1160
    --------------------------------------------
      LOOP:  cpu time     42.6224: real time     42.9563

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1936452E-04  (-0.2255670E-03)
 number of electron      15.0000000 magnetization      -0.0012660
 augmentation part       -0.0025801 magnetization       0.0000036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.96346510
  -Hartree energ DENC   =      -696.99883907
  -exchange      EXHF   =        33.33808774
  -V(xc)+E(xc)   XCENC  =       -83.54716574
  PAW double counting   =    103489.91454309  -103388.96527498
  entropy T*S    EENTRO =        -0.01125445
  eigenvalues    EBANDS =       -35.42112175
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14618758 eV

  energy without entropy =      -14.13493313  energy(sigma->0) =      -14.14243610
  exchange ACFDT corr.  =        -0.01147824  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7241: real time      0.7295
    SETDIJ:  cpu time      1.2442: real time      1.2494
    TRIAL :  cpu time     40.7488: real time     41.0727
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.1143: real time      0.1155
    --------------------------------------------
      LOOP:  cpu time     42.8332: real time     43.1689

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1309272E-04  (-0.1188265E-03)
 number of electron      15.0000000 magnetization      -0.0012736
 augmentation part       -0.0025782 magnetization       0.0000034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.96346510
  -Hartree energ DENC   =      -696.90361583
  -exchange      EXHF   =        33.33768292
  -V(xc)+E(xc)   XCENC  =       -83.54733089
  PAW double counting   =    103495.30849385  -103394.35924445
  entropy T*S    EENTRO =        -0.01124472
  eigenvalues    EBANDS =       -35.51578117
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14620067 eV

  energy without entropy =      -14.13495596  energy(sigma->0) =      -14.14245243
  exchange ACFDT corr.  =        -0.01146263  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7231: real time      0.7285
    SETDIJ:  cpu time      1.2441: real time      1.2493
    TRIAL :  cpu time     40.8680: real time     41.1922
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1149: real time      0.1160
    --------------------------------------------
      LOOP:  cpu time     42.9519: real time     43.2879

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6184225E-04  (-0.8866841E-05)
 number of electron      15.0000000 magnetization      -0.0012832
 augmentation part       -0.0025758 magnetization       0.0000032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.96346510
  -Hartree energ DENC   =      -696.85309072
  -exchange      EXHF   =        33.33737296
  -V(xc)+E(xc)   XCENC  =       -83.54745938
  PAW double counting   =    103502.86544596  -103401.91620218
  entropy T*S    EENTRO =        -0.01123995
  eigenvalues    EBANDS =       -35.56593378
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14626252 eV

  energy without entropy =      -14.13502256  energy(sigma->0) =      -14.14251586
  exchange ACFDT corr.  =        -0.01144931  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7231: real time      0.7285
    SETDIJ:  cpu time      1.2443: real time      1.2494
    TRIAL :  cpu time     40.6727: real time     40.9973
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1150: real time      0.1161
    --------------------------------------------
      LOOP:  cpu time     42.7567: real time     43.0929

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7353417E-05  (-0.4760480E-04)
 number of electron      15.0000000 magnetization      -0.0012937
 augmentation part       -0.0025729 magnetization       0.0000030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.96346510
  -Hartree energ DENC   =      -696.86990869
  -exchange      EXHF   =        33.33732669
  -V(xc)+E(xc)   XCENC  =       -83.54748810
  PAW double counting   =    103512.27586675  -103411.32664374
  entropy T*S    EENTRO =        -0.01123607
  eigenvalues    EBANDS =       -35.54901746
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14625516 eV

  energy without entropy =      -14.13501909  energy(sigma->0) =      -14.14250981
  exchange ACFDT corr.  =        -0.01144223  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7226: real time      0.7286
    SETDIJ:  cpu time      1.2449: real time      1.2501
    TRIAL :  cpu time     40.3168: real time     40.6423
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1147: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     42.4007: real time     42.7386

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1368228E-04  (-0.6304848E-05)
 number of electron      15.0000000 magnetization      -0.0013049
 augmentation part       -0.0025698 magnetization       0.0000027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.96346510
  -Hartree energ DENC   =      -696.89761990
  -exchange      EXHF   =        33.33741560
  -V(xc)+E(xc)   XCENC  =       -83.54746696
  PAW double counting   =    103522.58235014  -103421.63314832
  entropy T*S    EENTRO =        -0.01123048
  eigenvalues    EBANDS =       -35.52141267
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14626884 eV

  energy without entropy =      -14.13503837  energy(sigma->0) =      -14.14252535
  exchange ACFDT corr.  =        -0.01143679  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7289
    SETDIJ:  cpu time      1.2447: real time      1.2497
    TRIAL :  cpu time     40.6546: real time     40.9741
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.4118: real time     40.7324
    CHARGE:  cpu time      0.1145: real time      0.1157
    --------------------------------------------
      LOOP:  cpu time     83.1510: real time     83.8027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4841189E-05  (-0.6552795E-05)
 number of electron      15.0000000 magnetization      -0.0013165
 augmentation part       -0.0025665 magnetization       0.0000025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.96346510
  -Hartree energ DENC   =      -696.90124545
  -exchange      EXHF   =        33.33753300
  -V(xc)+E(xc)   XCENC  =       -83.54744964
  PAW double counting   =    103532.49481731  -103431.54561356
  entropy T*S    EENTRO =        -0.01122401
  eigenvalues    EBANDS =       -35.51789369
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14627369 eV

  energy without entropy =      -14.13504967  energy(sigma->0) =      -14.14253235
  exchange ACFDT corr.  =        -0.01142989  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9761


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7801       2 -69.8579       3 -69.6624       4 -69.8727       5 -69.7994
 
 
 
 E-fermi :   3.3771     XC(G=0):  -5.1156     alpha+bet : -8.9779

 Fermi energy:         3.3770627242

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8748      1.00000
      2     -10.0587      1.00000
      3      -8.6061      1.00000
      4      -6.7006      1.00000
      5      -4.3281      1.00000
      6      -1.5540      1.00000
      7       1.5892      1.00000
      8       4.6670     -0.00000
      9       5.4029     -0.00000
     10       7.9280     -0.00000
     11       7.9992     -0.00000
     12      11.8974      0.00000
     13      12.1918      0.00000
     14      16.0845      0.00000
     15      16.1665      0.00000
     16      16.2798      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0412      1.00000
      2      -9.2232      1.00000
      3      -7.7676      1.00000
      4      -5.8503      1.00000
      5      -3.4633      1.00000
      6      -0.7068      1.00000
      7       2.4370      1.00000
      8       5.3817     -0.00000
      9       6.0962     -0.00000
     10       8.4829     -0.00000
     11       8.6341     -0.00000
     12       9.7179      0.00000
     13      10.2001      0.00000
     14      11.3717      0.00000
     15      12.5114      0.00000
     16      12.7847      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0412      1.00000
      2      -9.2232      1.00000
      3      -7.7676      1.00000
      4      -5.8503      1.00000
      5      -3.4633      1.00000
      6      -0.7068      1.00000
      7       2.4370      1.00000
      8       5.3817     -0.00000
      9       6.0962     -0.00000
     10       8.4829     -0.00000
     11       8.6341     -0.00000
     12       9.7179      0.00000
     13      10.2002      0.00000
     14      11.3717      0.00000
     15      12.6641      0.00000
     16      12.8712      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0412      1.00000
      2      -9.2232      1.00000
      3      -7.7676      1.00000
      4      -5.8503      1.00000
      5      -3.4633      1.00000
      6      -0.7068      1.00000
      7       2.4370      1.00000
      8       5.3817     -0.00000
      9       6.0962     -0.00000
     10       8.4829     -0.00000
     11       8.6341     -0.00000
     12       9.7179      0.00000
     13      10.2001      0.00000
     14      11.3717      0.00000
     15      12.5127      0.00000
     16      12.8081      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5372      1.00000
      2      -6.7120      1.00000
      3      -5.2498      1.00000
      4      -3.3037      1.00000
      5      -0.9224      1.00000
      6       1.6291      1.00000
      7       2.5260      1.00000
      8       3.4384      0.25473
      9       4.7659     -0.00000
     10       5.1197     -0.00000
     11       6.5867     -0.00000
     12       7.6942     -0.00000
     13       8.2037     -0.00000
     14       8.7129     -0.00000
     15      10.5271      0.00000
     16      10.8529      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5372      1.00000
      2      -6.7120      1.00000
      3      -5.2498      1.00000
      4      -3.3037      1.00000
      5      -0.9224      1.00000
      6       1.6291      1.00000
      7       2.5260      1.00000
      8       3.4384      0.25477
      9       4.7659     -0.00000
     10       5.1197     -0.00000
     11       6.5867     -0.00000
     12       7.6942     -0.00000
     13       8.2037     -0.00000
     14       8.7129     -0.00000
     15      10.5248      0.00000
     16      10.8432      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5372      1.00000
      2      -6.7120      1.00000
      3      -5.2498      1.00000
      4      -3.3037      1.00000
      5      -0.9224      1.00000
      6       1.6291      1.00000
      7       2.5260      1.00000
      8       3.4384      0.25478
      9       4.7659     -0.00000
     10       5.1197     -0.00000
     11       6.5867     -0.00000
     12       7.6942     -0.00000
     13       8.2037     -0.00000
     14       8.7129     -0.00000
     15      10.5290      0.00000
     16      10.8563      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3602      1.00000
      2      -3.3472      1.00000
      3      -2.5412      1.00000
      4      -2.5082      1.00000
      5      -1.3138      1.00000
      6      -0.9116      1.00000
      7       0.7104      1.00000
      8       1.4484      1.00000
      9       3.3849      0.46344
     10       3.5305      0.01944
     11       5.7293     -0.00000
     12       6.0599     -0.00000
     13       8.3839     -0.00000
     14       8.8764      0.00000
     15      10.3742      0.00000
     16      10.5865      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3602      1.00000
      2      -3.3472      1.00000
      3      -2.5412      1.00000
      4      -2.5082      1.00000
      5      -1.3138      1.00000
      6      -0.9116      1.00000
      7       0.7105      1.00000
      8       1.4484      1.00000
      9       3.3849      0.46349
     10       3.5305      0.01944
     11       5.7293     -0.00000
     12       6.0599     -0.00000
     13       8.3839     -0.00000
     14       8.8764      0.00000
     15      10.4651      0.00000
     16      10.6221      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3602      1.00000
      2      -3.3472      1.00000
      3      -2.5412      1.00000
      4      -2.5082      1.00000
      5      -1.3139      1.00000
      6      -0.9116      1.00000
      7       0.7105      1.00000
      8       1.4484      1.00000
      9       3.3849      0.46350
     10       3.5305      0.01944
     11       5.7293     -0.00000
     12       6.0599     -0.00000
     13       8.3839     -0.00000
     14       8.8764      0.00000
     15      10.2977      0.00000
     16      10.5756      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3719      1.00000
      2      -7.5501      1.00000
      3      -6.0899      1.00000
      4      -4.1497      1.00000
      5      -1.7524      1.00000
      6       0.9624      1.00000
      7       3.9547     -0.00017
      8       6.0356     -0.00000
      9       6.4941     -0.00000
     10       7.1804     -0.00000
     11       7.3485     -0.00000
     12       7.3980     -0.00000
     13       7.5882     -0.00000
     14       8.3532     -0.00000
     15       8.7385     -0.00000
     16      10.0723      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3719      1.00000
      2      -7.5501      1.00000
      3      -6.0899      1.00000
      4      -4.1497      1.00000
      5      -1.7524      1.00000
      6       0.9624      1.00000
      7       3.9547     -0.00017
      8       6.0356     -0.00000
      9       6.4941     -0.00000
     10       7.1804     -0.00000
     11       7.3485     -0.00000
     12       7.3980     -0.00000
     13       7.5882     -0.00000
     14       8.3533     -0.00000
     15       8.7381     -0.00000
     16      10.0732      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3719      1.00000
      2      -7.5501      1.00000
      3      -6.0899      1.00000
      4      -4.1497      1.00000
      5      -1.7524      1.00000
      6       0.9624      1.00000
      7       3.9547     -0.00017
      8       6.0356     -0.00000
      9       6.4941     -0.00000
     10       7.1804     -0.00000
     11       7.3485     -0.00000
     12       7.3980     -0.00000
     13       7.5882     -0.00000
     14       8.3533     -0.00000
     15       8.7385     -0.00000
     16      10.0759      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0188      1.00000
      2      -4.1940      1.00000
      3      -2.7441      1.00000
      4      -0.8313      1.00000
      5      -0.0225      1.00000
      6       0.6609      1.00000
      7       1.6850      1.00000
      8       2.5557      1.00000
      9       4.1223     -0.00000
     10       4.3443     -0.00000
     11       4.9282     -0.00000
     12       5.6942     -0.00000
     13       6.6071     -0.00000
     14       7.3789     -0.00000
     15       7.5088     -0.00000
     16       8.9011      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0188      1.00000
      2      -4.1940      1.00000
      3      -2.7441      1.00000
      4      -0.8313      1.00000
      5      -0.0225      1.00000
      6       0.6609      1.00000
      7       1.6850      1.00000
      8       2.5557      1.00000
      9       4.1223     -0.00000
     10       4.3443     -0.00000
     11       4.9282     -0.00000
     12       5.6942     -0.00000
     13       6.6071     -0.00000
     14       7.3789     -0.00000
     15       7.5088     -0.00000
     16       8.9011      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0188      1.00000
      2      -4.1940      1.00000
      3      -2.7441      1.00000
      4      -0.8313      1.00000
      5      -0.0225      1.00000
      6       0.6609      1.00000
      7       1.6850      1.00000
      8       2.5557      1.00000
      9       4.1223     -0.00000
     10       4.3443     -0.00000
     11       4.9282     -0.00000
     12       5.6942     -0.00000
     13       6.6071     -0.00000
     14       7.3789     -0.00000
     15       7.5088     -0.00000
     16       8.9371      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0188      1.00000
      2      -4.1940      1.00000
      3      -2.7441      1.00000
      4      -0.8313      1.00000
      5      -0.0225      1.00000
      6       0.6609      1.00000
      7       1.6850      1.00000
      8       2.5557      1.00000
      9       4.1223     -0.00000
     10       4.3443     -0.00000
     11       4.9282     -0.00000
     12       5.6942     -0.00000
     13       6.6071     -0.00000
     14       7.3789     -0.00000
     15       7.5088     -0.00000
     16       8.8664      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0188      1.00000
      2      -4.1940      1.00000
      3      -2.7441      1.00000
      4      -0.8313      1.00000
      5      -0.0225      1.00000
      6       0.6609      1.00000
      7       1.6850      1.00000
      8       2.5557      1.00000
      9       4.1223     -0.00000
     10       4.3443     -0.00000
     11       4.9282     -0.00000
     12       5.6942     -0.00000
     13       6.6071     -0.00000
     14       7.3789     -0.00000
     15       7.5088     -0.00000
     16       8.9353      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0188      1.00000
      2      -4.1940      1.00000
      3      -2.7441      1.00000
      4      -0.8313      1.00000
      5      -0.0225      1.00000
      6       0.6609      1.00000
      7       1.6850      1.00000
      8       2.5557      1.00000
      9       4.1223     -0.00000
     10       4.3443     -0.00000
     11       4.9282     -0.00000
     12       5.6942     -0.00000
     13       6.6071     -0.00000
     14       7.3789     -0.00000
     15       7.5088     -0.00000
     16       8.9403      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8178      1.00000
      2      -0.8146      1.00000
      3      -0.7815      1.00000
      4      -0.0518      1.00000
      5      -0.0223      1.00000
      6      -0.0192      1.00000
      7       1.0667      1.00000
      8       1.0696      1.00000
      9       1.7659      1.00000
     10       2.7290      1.00002
     11       4.1605     -0.00000
     12       4.1666     -0.00000
     13       5.9850     -0.00000
     14       5.9952     -0.00000
     15       6.0081     -0.00000
     16       8.0793     -0.00000
 Fermi energy:         3.3770627242

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8753      1.00000
      2     -10.0594      1.00000
      3      -8.6065      1.00000
      4      -6.7011      1.00000
      5      -4.3288      1.00000
      6      -1.5544      1.00000
      7       1.5888      1.00000
      8       4.6667     -0.00000
      9       5.4028     -0.00000
     10       7.9279     -0.00000
     11       7.9990     -0.00000
     12      11.8972      0.00000
     13      12.1916      0.00000
     14      16.0714      0.00000
     15      16.1961      0.00000
     16      16.4567      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0416      1.00000
      2      -9.2238      1.00000
      3      -7.7680      1.00000
      4      -5.8508      1.00000
      5      -3.4641      1.00000
      6      -0.7072      1.00000
      7       2.4366      1.00000
      8       5.3814     -0.00000
      9       6.0961     -0.00000
     10       8.4827     -0.00000
     11       8.6339     -0.00000
     12       9.7175      0.00000
     13      10.1994      0.00000
     14      11.3713      0.00000
     15      12.5137      0.00000
     16      12.8247      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0416      1.00000
      2      -9.2238      1.00000
      3      -7.7680      1.00000
      4      -5.8508      1.00000
      5      -3.4641      1.00000
      6      -0.7072      1.00000
      7       2.4366      1.00000
      8       5.3814     -0.00000
      9       6.0961     -0.00000
     10       8.4827     -0.00000
     11       8.6339     -0.00000
     12       9.7175      0.00000
     13      10.1994      0.00000
     14      11.3713      0.00000
     15      12.5128      0.00000
     16      12.8190      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0416      1.00000
      2      -9.2238      1.00000
      3      -7.7680      1.00000
      4      -5.8508      1.00000
      5      -3.4641      1.00000
      6      -0.7072      1.00000
      7       2.4366      1.00000
      8       5.3814     -0.00000
      9       6.0961     -0.00000
     10       8.4827     -0.00000
     11       8.6339     -0.00000
     12       9.7175      0.00000
     13      10.1994      0.00000
     14      11.3713      0.00000
     15      12.5146      0.00000
     16      12.8243      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5377      1.00000
      2      -6.7128      1.00000
      3      -5.2502      1.00000
      4      -3.3042      1.00000
      5      -0.9233      1.00000
      6       1.6286      1.00000
      7       2.5254      1.00000
      8       3.4372      0.25908
      9       4.7652     -0.00000
     10       5.1193     -0.00000
     11       6.5861     -0.00000
     12       7.6939     -0.00000
     13       8.2036     -0.00000
     14       8.7121     -0.00000
     15      10.5278      0.00000
     16      10.8532      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5377      1.00000
      2      -6.7128      1.00000
      3      -5.2502      1.00000
      4      -3.3042      1.00000
      5      -0.9233      1.00000
      6       1.6286      1.00000
      7       2.5254      1.00000
      8       3.4372      0.25906
      9       4.7652     -0.00000
     10       5.1193     -0.00000
     11       6.5861     -0.00000
     12       7.6939     -0.00000
     13       8.2036     -0.00000
     14       8.7121     -0.00000
     15      10.5255      0.00000
     16      10.8442      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5377      1.00000
      2      -6.7128      1.00000
      3      -5.2502      1.00000
      4      -3.3042      1.00000
      5      -0.9233      1.00000
      6       1.6286      1.00000
      7       2.5254      1.00000
      8       3.4372      0.25904
      9       4.7652     -0.00000
     10       5.1193     -0.00000
     11       6.5861     -0.00000
     12       7.6939     -0.00000
     13       8.2036     -0.00000
     14       8.7121     -0.00000
     15      10.5286      0.00000
     16      10.8558      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3609      1.00000
      2      -3.3477      1.00000
      3      -2.5422      1.00000
      4      -2.5091      1.00000
      5      -1.3145      1.00000
      6      -0.9121      1.00000
      7       0.7101      1.00000
      8       1.4474      1.00000
      9       3.3833      0.46984
     10       3.5299      0.02031
     11       5.7285     -0.00000
     12       6.0595     -0.00000
     13       8.3833     -0.00000
     14       8.8762      0.00000
     15      10.3378      0.00000
     16      10.5895      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3609      1.00000
      2      -3.3477      1.00000
      3      -2.5422      1.00000
      4      -2.5091      1.00000
      5      -1.3145      1.00000
      6      -0.9121      1.00000
      7       0.7101      1.00000
      8       1.4475      1.00000
      9       3.3833      0.46981
     10       3.5299      0.02032
     11       5.7285     -0.00000
     12       6.0595     -0.00000
     13       8.3833     -0.00000
     14       8.8762      0.00000
     15      10.2926      0.00000
     16      10.5767      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3609      1.00000
      2      -3.3477      1.00000
      3      -2.5422      1.00000
      4      -2.5091      1.00000
      5      -1.3145      1.00000
      6      -0.9121      1.00000
      7       0.7101      1.00000
      8       1.4475      1.00000
      9       3.3833      0.46976
     10       3.5299      0.02032
     11       5.7285     -0.00000
     12       6.0595     -0.00000
     13       8.3833     -0.00000
     14       8.8762      0.00000
     15      10.2914      0.00000
     16      10.5775      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3724      1.00000
      2      -7.5508      1.00000
      3      -6.0904      1.00000
      4      -4.1502      1.00000
      5      -1.7532      1.00000
      6       0.9619      1.00000
      7       3.9543     -0.00018
      8       6.0350     -0.00000
      9       6.4936     -0.00000
     10       7.1796     -0.00000
     11       7.3483     -0.00000
     12       7.3972     -0.00000
     13       7.5880     -0.00000
     14       8.3527     -0.00000
     15       8.7378     -0.00000
     16      10.0839      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3724      1.00000
      2      -7.5508      1.00000
      3      -6.0904      1.00000
      4      -4.1502      1.00000
      5      -1.7532      1.00000
      6       0.9619      1.00000
      7       3.9543     -0.00018
      8       6.0350     -0.00000
      9       6.4936     -0.00000
     10       7.1796     -0.00000
     11       7.3483     -0.00000
     12       7.3972     -0.00000
     13       7.5880     -0.00000
     14       8.3527     -0.00000
     15       8.7379     -0.00000
     16      10.0822      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3724      1.00000
      2      -7.5508      1.00000
      3      -6.0904      1.00000
      4      -4.1502      1.00000
      5      -1.7532      1.00000
      6       0.9619      1.00000
      7       3.9543     -0.00018
      8       6.0350     -0.00000
      9       6.4936     -0.00000
     10       7.1796     -0.00000
     11       7.3483     -0.00000
     12       7.3972     -0.00000
     13       7.5880     -0.00000
     14       8.3527     -0.00000
     15       8.7378     -0.00000
     16      10.0758      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0193      1.00000
      2      -4.1948      1.00000
      3      -2.7446      1.00000
      4      -0.8319      1.00000
      5      -0.0230      1.00000
      6       0.6600      1.00000
      7       1.6842      1.00000
      8       2.5550      1.00000
      9       4.1216     -0.00000
     10       4.3439     -0.00000
     11       4.9277     -0.00000
     12       5.6935     -0.00000
     13       6.6064     -0.00000
     14       7.3783     -0.00000
     15       7.5085     -0.00000
     16       8.8847      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0193      1.00000
      2      -4.1948      1.00000
      3      -2.7446      1.00000
      4      -0.8319      1.00000
      5      -0.0230      1.00000
      6       0.6600      1.00000
      7       1.6842      1.00000
      8       2.5550      1.00000
      9       4.1216     -0.00000
     10       4.3439     -0.00000
     11       4.9277     -0.00000
     12       5.6935     -0.00000
     13       6.6064     -0.00000
     14       7.3783     -0.00000
     15       7.5085     -0.00000
     16       8.8598      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0193      1.00000
      2      -4.1948      1.00000
      3      -2.7446      1.00000
      4      -0.8319      1.00000
      5      -0.0230      1.00000
      6       0.6600      1.00000
      7       1.6842      1.00000
      8       2.5550      1.00000
      9       4.1216     -0.00000
     10       4.3439     -0.00000
     11       4.9277     -0.00000
     12       5.6935     -0.00000
     13       6.6064     -0.00000
     14       7.3783     -0.00000
     15       7.5085     -0.00000
     16       8.8854      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0193      1.00000
      2      -4.1948      1.00000
      3      -2.7446      1.00000
      4      -0.8319      1.00000
      5      -0.0230      1.00000
      6       0.6600      1.00000
      7       1.6842      1.00000
      8       2.5550      1.00000
      9       4.1216     -0.00000
     10       4.3439     -0.00000
     11       4.9277     -0.00000
     12       5.6935     -0.00000
     13       6.6064     -0.00000
     14       7.3783     -0.00000
     15       7.5084     -0.00000
     16       8.9179      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0193      1.00000
      2      -4.1948      1.00000
      3      -2.7446      1.00000
      4      -0.8319      1.00000
      5      -0.0230      1.00000
      6       0.6600      1.00000
      7       1.6842      1.00000
      8       2.5550      1.00000
      9       4.1216     -0.00000
     10       4.3439     -0.00000
     11       4.9277     -0.00000
     12       5.6935     -0.00000
     13       6.6064     -0.00000
     14       7.3784     -0.00000
     15       7.5084     -0.00000
     16       8.8689      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0193      1.00000
      2      -4.1948      1.00000
      3      -2.7446      1.00000
      4      -0.8319      1.00000
      5      -0.0230      1.00000
      6       0.6600      1.00000
      7       1.6842      1.00000
      8       2.5550      1.00000
      9       4.1216     -0.00000
     10       4.3439     -0.00000
     11       4.9277     -0.00000
     12       5.6935     -0.00000
     13       6.6064     -0.00000
     14       7.3783     -0.00000
     15       7.5084     -0.00000
     16       8.9114      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8183      1.00000
      2      -0.8151      1.00000
      3      -0.7818      1.00000
      4      -0.0524      1.00000
      5      -0.0231      1.00000
      6      -0.0201      1.00000
      7       1.0662      1.00000
      8       1.0691      1.00000
      9       1.7656      1.00000
     10       2.7289      1.00002
     11       4.1598     -0.00000
     12       4.1660     -0.00000
     13       5.9840     -0.00000
     14       5.9943     -0.00000
     15       6.0077     -0.00000
     16       8.0755     -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   5.470  -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
 -0.007  -0.011  -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  13.764  -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   5.470  -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
 -0.007  -0.011  -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
117.144 -62.562   0.000  -0.053   0.000  -0.000  -0.029  -0.000
-62.562  33.412  -0.000   0.019  -0.000   0.000   0.017   0.000
  0.000  -0.000   2.096   0.000   0.000  -0.325  -0.000   0.000
 -0.053   0.019   0.000   1.684  -0.000  -0.000  -0.259   0.000
  0.000  -0.000   0.000  -0.000   2.096   0.000   0.000  -0.325
 -0.000   0.000  -0.325  -0.000   0.000   0.051   0.000  -0.000
 -0.029   0.017  -0.000  -0.259   0.000   0.000   0.040  -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
 -0.012   0.006   0.000   0.002  -0.000  -0.000  -0.000   0.000
  0.006  -0.003  -0.000  -0.001   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.002  -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


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     33.5687: real time     33.8029
    FORNL :  cpu time      0.3815: real time      0.3862
    FORCOR:  cpu time      1.9643: real time      1.9751
    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
 -----------------------------------------------------------------------------------------------
   0.111E-04 -.688E-05 0.183E+03   0.439E-13 0.328E-13 -.181E+03   -.993E-05 0.841E-05 -.135E+01
   -.457E-05 0.936E-05 0.891E+02   -.354E-14 -.792E-14 -.900E+02   0.566E-05 -.101E-04 0.907E+00
   0.371E-05 0.806E-06 -.269E+00   -.130E-12 -.716E-13 0.259E+00   -.383E-05 0.244E-07 0.281E-01
   0.273E-05 0.210E-05 -.893E+02   0.133E-12 0.781E-13 0.902E+02   -.136E-06 -.135E-05 -.882E+00
   0.160E-04 -.876E-05 -.182E+03   -.526E-13 -.281E-13 0.181E+03   -.175E-04 0.117E-04 0.129E+01
 -----------------------------------------------------------------------------------------------
   0.284E-04 -.479E-05 0.209E-01   -.971E-14 0.313E-14 0.000E+00   -.257E-04 0.872E-05 -.156E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000      0.000000     -0.081325
      0.00000      0.00000      2.31477         0.000000     -0.000002      0.015631
      1.42873      0.82488      4.66750        -0.000001     -0.000000      0.013805
      2.85746      1.64976      7.02569         0.000002     -0.000000      0.017665
      0.00000      0.00000      9.35227        -0.000002      0.000002      0.034224
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000004      0.018942


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.14627369 eV

  energy  without entropy=      -14.13504967  energy(sigma->0) =      -14.14253235
 
 d Force = 0.4875867E-04[ 0.468E-04, 0.508E-04]  d Energy = 0.5950117E-04-0.107E-04
 d Force = 0.1023470E+00[ 0.102E+00, 0.102E+00]  d Ewald  = 0.1023470E+00-0.596E-09


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


    POTLOK:  cpu time      1.9659: real time      1.9764


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.925E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.9253
 eigenvalue spectrum of G is  5.1439  0.7067


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


    WAVPRE:  cpu time      0.0061: real time      0.1955
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0337: real time      0.0338
    POTLOK:  cpu time      1.9664: real time      1.9772
    EDDIAG:  cpu time     40.2913: real time     40.6061
    CHARGE:  cpu time      0.1140: real time      0.1151
 writing wavefunctions
     LOOP+:  cpu time    377.2597: real time    380.5691


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


    POTLOK:  cpu time      0.7233: real time      0.7287
    SETDIJ:  cpu time      1.2450: real time      1.2502
    TRIAL :  cpu time     40.5493: real time     40.8715
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1148: real time      0.1160
    --------------------------------------------
      LOOP:  cpu time     42.6364: real time     42.9712

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1269013E-02  (-0.5253183E-02)
 number of electron      15.0000000 magnetization      -0.0013935
 augmentation part       -0.0025726 magnetization       0.0000024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.85623216
  -Hartree energ DENC   =      -696.84424126
  -exchange      EXHF   =        33.33721313
  -V(xc)+E(xc)   XCENC  =       -83.54760096
  PAW double counting   =    103549.41322420  -103448.46402993
  entropy T*S    EENTRO =        -0.01117838
  eigenvalues    EBANDS =       -35.46599731
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14499983 eV

  energy without entropy =      -14.13382145  energy(sigma->0) =      -14.14127371
  exchange ACFDT corr.  =        -0.01136473  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7234: real time      0.7288
    SETDIJ:  cpu time      1.2471: real time      1.2523
    TRIAL :  cpu time     40.9230: real time     41.2481
    CORREC:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.1151: real time      0.1163
    --------------------------------------------
      LOOP:  cpu time     43.0104: real time     43.3473

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5122459E-04  (-0.2703605E-02)
 number of electron      15.0000000 magnetization      -0.0014009
 augmentation part       -0.0025712 magnetization       0.0000025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.85623216
  -Hartree energ DENC   =      -696.79948408
  -exchange      EXHF   =        33.33696504
  -V(xc)+E(xc)   XCENC  =       -83.54768801
  PAW double counting   =    103550.58698999  -103449.63778566
  entropy T*S    EENTRO =        -0.01117189
  eigenvalues    EBANDS =       -35.51038392
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14494861 eV

  energy without entropy =      -14.13377671  energy(sigma->0) =      -14.14122464
  exchange ACFDT corr.  =        -0.01135807  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7226: real time      0.7279
    SETDIJ:  cpu time      1.2440: real time      1.2492
    TRIAL :  cpu time     40.8339: real time     41.1560
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1146: real time      0.1157
    --------------------------------------------
      LOOP:  cpu time     42.9169: real time     43.2506

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1361986E-02  (-0.1374185E-04)
 number of electron      15.0000000 magnetization      -0.0014102
 augmentation part       -0.0025697 magnetization       0.0000026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.85623216
  -Hartree energ DENC   =      -696.76901924
  -exchange      EXHF   =        33.33679481
  -V(xc)+E(xc)   XCENC  =       -83.54775989
  PAW double counting   =    103555.92460980  -103454.97542650
  entropy T*S    EENTRO =        -0.01116833
  eigenvalues    EBANDS =       -35.54195407
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14631059 eV

  energy without entropy =      -14.13514226  energy(sigma->0) =      -14.14258782
  exchange ACFDT corr.  =        -0.01134951  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7238: real time      0.7292
    SETDIJ:  cpu time      1.2451: real time      1.2503
    TRIAL :  cpu time     40.4741: real time     40.7957
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1149: real time      0.1160
    --------------------------------------------
      LOOP:  cpu time     42.5600: real time     42.8933

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3666061E-03  (-0.1111384E-02)
 number of electron      15.0000000 magnetization      -0.0014211
 augmentation part       -0.0025686 magnetization       0.0000027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.85623216
  -Hartree energ DENC   =      -696.77513665
  -exchange      EXHF   =        33.33676387
  -V(xc)+E(xc)   XCENC  =       -83.54777648
  PAW double counting   =    103561.33532512  -103460.38614371
  entropy T*S    EENTRO =        -0.01116615
  eigenvalues    EBANDS =       -35.53542421
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14594399 eV

  energy without entropy =      -14.13477783  energy(sigma->0) =      -14.14222194
  exchange ACFDT corr.  =        -0.01134464  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7236: real time      0.7290
    SETDIJ:  cpu time      1.2435: real time      1.2487
    TRIAL :  cpu time     40.7756: real time     41.0995
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1139: real time      0.1149
    --------------------------------------------
      LOOP:  cpu time     42.8584: real time     43.1940

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2812192E-03  (-0.8457885E-04)
 number of electron      15.0000000 magnetization      -0.0014325
 augmentation part       -0.0025674 magnetization       0.0000027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.85623216
  -Hartree energ DENC   =      -696.79147253
  -exchange      EXHF   =        33.33679061
  -V(xc)+E(xc)   XCENC  =       -83.54776637
  PAW double counting   =    103565.45476268  -103464.50557930
  entropy T*S    EENTRO =        -0.01116259
  eigenvalues    EBANDS =       -35.51941055
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14622521 eV

  energy without entropy =      -14.13506262  energy(sigma->0) =      -14.14250434
  exchange ACFDT corr.  =        -0.01134204  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7233: real time      0.7287
    SETDIJ:  cpu time      1.2449: real time      1.2501
    TRIAL :  cpu time     40.7945: real time     41.1144
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1151: real time      0.1162
    --------------------------------------------
      LOOP:  cpu time     42.8800: real time     43.2116

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6550478E-04  (-0.1347519E-03)
 number of electron      15.0000000 magnetization      -0.0014444
 augmentation part       -0.0025661 magnetization       0.0000027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.85623216
  -Hartree energ DENC   =      -696.79323114
  -exchange      EXHF   =        33.33682583
  -V(xc)+E(xc)   XCENC  =       -83.54775931
  PAW double counting   =    103570.18081228  -103469.23163965
  entropy T*S    EENTRO =        -0.01115846
  eigenvalues    EBANDS =       -35.51775254
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14629071 eV

  energy without entropy =      -14.13513225  energy(sigma->0) =      -14.14257123
  exchange ACFDT corr.  =        -0.01133781  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7232: real time      0.7285
    SETDIJ:  cpu time      1.2454: real time      1.2503
    TRIAL :  cpu time     40.5720: real time     40.8952
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1150: real time      0.1162
    --------------------------------------------
      LOOP:  cpu time     42.6575: real time     42.9921

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2896316E-04  (-0.1306813E-03)
 number of electron      15.0000000 magnetization      -0.0014568
 augmentation part       -0.0025648 magnetization       0.0000026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.85623216
  -Hartree energ DENC   =      -696.78709112
  -exchange      EXHF   =        33.33684943
  -V(xc)+E(xc)   XCENC  =       -83.54775835
  PAW double counting   =    103574.78088777  -103473.83170668
  entropy T*S    EENTRO =        -0.01115510
  eigenvalues    EBANDS =       -35.52390074
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14626175 eV

  energy without entropy =      -14.13510665  energy(sigma->0) =      -14.14254338
  exchange ACFDT corr.  =        -0.01133288  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7287
    SETDIJ:  cpu time      1.2452: real time      1.2504
    TRIAL :  cpu time     40.6981: real time     41.0222
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1147: real time      0.1158
    --------------------------------------------
      LOOP:  cpu time     42.7829: real time     43.1187

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5664639E-04  ( 0.4495022E-05)
 number of electron      15.0000000 magnetization      -0.0014695
 augmentation part       -0.0025633 magnetization       0.0000026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.85623216
  -Hartree energ DENC   =      -696.78578546
  -exchange      EXHF   =        33.33686945
  -V(xc)+E(xc)   XCENC  =       -83.54775393
  PAW double counting   =    103578.79047957  -103477.84129898
  entropy T*S    EENTRO =        -0.01115224
  eigenvalues    EBANDS =       -35.52529035
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14631839 eV

  energy without entropy =      -14.13516616  energy(sigma->0) =      -14.14260098
  exchange ACFDT corr.  =        -0.01132893  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7289
    SETDIJ:  cpu time      1.2448: real time      1.2500
    TRIAL :  cpu time     40.3608: real time     40.6846
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1141: real time      0.1153
    --------------------------------------------
      LOOP:  cpu time     42.4449: real time     42.7806

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1021627E-04  (-0.3885660E-04)
 number of electron      15.0000000 magnetization      -0.0014823
 augmentation part       -0.0025618 magnetization       0.0000025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.85623216
  -Hartree energ DENC   =      -696.78892748
  -exchange      EXHF   =        33.33689128
  -V(xc)+E(xc)   XCENC  =       -83.54774867
  PAW double counting   =    103582.81697652  -103481.86780231
  entropy T*S    EENTRO =        -0.01114942
  eigenvalues    EBANDS =       -35.52216168
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14630818 eV

  energy without entropy =      -14.13515876  energy(sigma->0) =      -14.14259170
  exchange ACFDT corr.  =        -0.01132544  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7221: real time      0.7275
    SETDIJ:  cpu time      1.2459: real time      1.2511
    TRIAL :  cpu time     40.3369: real time     40.6599
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.3516: real time     40.6684
    CHARGE:  cpu time      0.1146: real time      0.1157
    --------------------------------------------
      LOOP:  cpu time     82.7736: real time     83.4252

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6883740E-05  (-0.7225398E-05)
 number of electron      15.0000000 magnetization      -0.0014953
 augmentation part       -0.0025604 magnetization       0.0000025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.85623216
  -Hartree energ DENC   =      -696.79118698
  -exchange      EXHF   =        33.33690353
  -V(xc)+E(xc)   XCENC  =       -83.54774827
  PAW double counting   =    103586.73954476  -103485.79036852
  entropy T*S    EENTRO =        -0.01114663
  eigenvalues    EBANDS =       -35.51992646
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14631506 eV

  energy without entropy =      -14.13516843  energy(sigma->0) =      -14.14259952
  exchange ACFDT corr.  =        -0.01132191  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9213


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7697       2 -69.8525       3 -69.6637       4 -69.8805       5 -69.8069
 
 
 
 E-fermi :   3.3772     XC(G=0):  -5.1156     alpha+bet : -8.9779

 Fermi energy:         3.3771961200

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8756      1.00000
      2     -10.0581      1.00000
      3      -8.6058      1.00000
      4      -6.7013      1.00000
      5      -4.3286      1.00000
      6      -1.5542      1.00000
      7       1.5889      1.00000
      8       4.6665     -0.00000
      9       5.4034     -0.00000
     10       7.9283     -0.00000
     11       7.9991     -0.00000
     12      11.8973      0.00000
     13      12.1918      0.00000
     14      16.0826      0.00000
     15      16.1459      0.00000
     16      16.2387      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0419      1.00000
      2      -9.2225      1.00000
      3      -7.7672      1.00000
      4      -5.8509      1.00000
      5      -3.4639      1.00000
      6      -0.7070      1.00000
      7       2.4367      1.00000
      8       5.3813     -0.00000
      9       6.0966     -0.00000
     10       8.4830     -0.00000
     11       8.6341     -0.00000
     12       9.7175      0.00000
     13      10.2009      0.00000
     14      11.3722      0.00000
     15      12.5110      0.00000
     16      12.7838      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0419      1.00000
      2      -9.2225      1.00000
      3      -7.7672      1.00000
      4      -5.8509      1.00000
      5      -3.4639      1.00000
      6      -0.7070      1.00000
      7       2.4367      1.00000
      8       5.3813     -0.00000
      9       6.0966     -0.00000
     10       8.4830     -0.00000
     11       8.6341     -0.00000
     12       9.7175      0.00000
     13      10.2009      0.00000
     14      11.3722      0.00000
     15      12.6432      0.00000
     16      12.8559      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0419      1.00000
      2      -9.2225      1.00000
      3      -7.7672      1.00000
      4      -5.8509      1.00000
      5      -3.4639      1.00000
      6      -0.7070      1.00000
      7       2.4367      1.00000
      8       5.3813     -0.00000
      9       6.0966     -0.00000
     10       8.4830     -0.00000
     11       8.6341     -0.00000
     12       9.7175      0.00000
     13      10.2009      0.00000
     14      11.3722      0.00000
     15      12.5121      0.00000
     16      12.8052      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5379      1.00000
      2      -6.7113      1.00000
      3      -5.2494      1.00000
      4      -3.3044      1.00000
      5      -0.9231      1.00000
      6       1.6287      1.00000
      7       2.5259      1.00000
      8       3.4398      0.24936
      9       4.7666     -0.00000
     10       5.1191     -0.00000
     11       6.5861     -0.00000
     12       7.6936     -0.00000
     13       8.2041     -0.00000
     14       8.7123     -0.00000
     15      10.5265      0.00000
     16      10.8510      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5379      1.00000
      2      -6.7113      1.00000
      3      -5.2494      1.00000
      4      -3.3044      1.00000
      5      -0.9231      1.00000
      6       1.6287      1.00000
      7       2.5259      1.00000
      8       3.4398      0.24939
      9       4.7666     -0.00000
     10       5.1191     -0.00000
     11       6.5861     -0.00000
     12       7.6936     -0.00000
     13       8.2041     -0.00000
     14       8.7123     -0.00000
     15      10.5247      0.00000
     16      10.8424      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5379      1.00000
      2      -6.7113      1.00000
      3      -5.2494      1.00000
      4      -3.3044      1.00000
      5      -0.9231      1.00000
      6       1.6287      1.00000
      7       2.5259      1.00000
      8       3.4398      0.24939
      9       4.7666     -0.00000
     10       5.1191     -0.00000
     11       6.5861     -0.00000
     12       7.6936     -0.00000
     13       8.2041     -0.00000
     14       8.7123     -0.00000
     15      10.5281      0.00000
     16      10.8541      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3607      1.00000
      2      -3.3479      1.00000
      3      -2.5400      1.00000
      4      -2.5073      1.00000
      5      -1.3137      1.00000
      6      -0.9111      1.00000
      7       0.7101      1.00000
      8       1.4476      1.00000
      9       3.3835      0.47254
     10       3.5300      0.02004
     11       5.7287     -0.00000
     12       6.0597     -0.00000
     13       8.3833     -0.00000
     14       8.8761      0.00000
     15      10.3345      0.00000
     16      10.5769      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3607      1.00000
      2      -3.3479      1.00000
      3      -2.5400      1.00000
      4      -2.5073      1.00000
      5      -1.3137      1.00000
      6      -0.9111      1.00000
      7       0.7101      1.00000
      8       1.4476      1.00000
      9       3.3835      0.47257
     10       3.5300      0.02004
     11       5.7287     -0.00000
     12       6.0597     -0.00000
     13       8.3833     -0.00000
     14       8.8761      0.00000
     15      10.4154      0.00000
     16      10.5918      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3607      1.00000
      2      -3.3479      1.00000
      3      -2.5400      1.00000
      4      -2.5074      1.00000
      5      -1.3137      1.00000
      6      -0.9111      1.00000
      7       0.7101      1.00000
      8       1.4476      1.00000
      9       3.3834      0.47258
     10       3.5300      0.02003
     11       5.7287     -0.00000
     12       6.0597     -0.00000
     13       8.3833     -0.00000
     14       8.8761      0.00000
     15      10.2922      0.00000
     16      10.5744      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3726      1.00000
      2      -7.5494      1.00000
      3      -6.0896      1.00000
      4      -4.1504      1.00000
      5      -1.7530      1.00000
      6       0.9621      1.00000
      7       3.9543     -0.00017
      8       6.0355     -0.00000
      9       6.4940     -0.00000
     10       7.1812     -0.00000
     11       7.3477     -0.00000
     12       7.3989     -0.00000
     13       7.5885     -0.00000
     14       8.3537     -0.00000
     15       8.7384     -0.00000
     16      10.0724      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3726      1.00000
      2      -7.5494      1.00000
      3      -6.0896      1.00000
      4      -4.1504      1.00000
      5      -1.7530      1.00000
      6       0.9621      1.00000
      7       3.9543     -0.00017
      8       6.0355     -0.00000
      9       6.4940     -0.00000
     10       7.1812     -0.00000
     11       7.3478     -0.00000
     12       7.3989     -0.00000
     13       7.5885     -0.00000
     14       8.3537     -0.00000
     15       8.7383     -0.00000
     16      10.0729      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3726      1.00000
      2      -7.5494      1.00000
      3      -6.0896      1.00000
      4      -4.1504      1.00000
      5      -1.7530      1.00000
      6       0.9621      1.00000
      7       3.9543     -0.00017
      8       6.0355     -0.00000
      9       6.4940     -0.00000
     10       7.1812     -0.00000
     11       7.3478     -0.00000
     12       7.3989     -0.00000
     13       7.5885     -0.00000
     14       8.3537     -0.00000
     15       8.7385     -0.00000
     16      10.0758      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0195      1.00000
      2      -4.1932      1.00000
      3      -2.7437      1.00000
      4      -0.8319      1.00000
      5      -0.0231      1.00000
      6       0.6616      1.00000
      7       1.6849      1.00000
      8       2.5561      1.00000
      9       4.1221     -0.00000
     10       4.3436     -0.00000
     11       4.9277     -0.00000
     12       5.6948     -0.00000
     13       6.6073     -0.00000
     14       7.3790     -0.00000
     15       7.5080     -0.00000
     16       8.8986      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0195      1.00000
      2      -4.1932      1.00000
      3      -2.7438      1.00000
      4      -0.8319      1.00000
      5      -0.0231      1.00000
      6       0.6616      1.00000
      7       1.6849      1.00000
      8       2.5561      1.00000
      9       4.1221     -0.00000
     10       4.3436     -0.00000
     11       4.9277     -0.00000
     12       5.6948     -0.00000
     13       6.6072     -0.00000
     14       7.3790     -0.00000
     15       7.5080     -0.00000
     16       8.8989      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0195      1.00000
      2      -4.1932      1.00000
      3      -2.7438      1.00000
      4      -0.8319      1.00000
      5      -0.0231      1.00000
      6       0.6616      1.00000
      7       1.6849      1.00000
      8       2.5561      1.00000
      9       4.1221     -0.00000
     10       4.3436     -0.00000
     11       4.9277     -0.00000
     12       5.6948     -0.00000
     13       6.6072     -0.00000
     14       7.3790     -0.00000
     15       7.5080     -0.00000
     16       8.9363      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0195      1.00000
      2      -4.1932      1.00000
      3      -2.7437      1.00000
      4      -0.8319      1.00000
      5      -0.0231      1.00000
      6       0.6616      1.00000
      7       1.6849      1.00000
      8       2.5561      1.00000
      9       4.1221     -0.00000
     10       4.3436     -0.00000
     11       4.9277     -0.00000
     12       5.6948     -0.00000
     13       6.6073     -0.00000
     14       7.3790     -0.00000
     15       7.5081     -0.00000
     16       8.8654      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0195      1.00000
      2      -4.1932      1.00000
      3      -2.7438      1.00000
      4      -0.8319      1.00000
      5      -0.0231      1.00000
      6       0.6616      1.00000
      7       1.6849      1.00000
      8       2.5561      1.00000
      9       4.1221     -0.00000
     10       4.3436     -0.00000
     11       4.9277     -0.00000
     12       5.6948     -0.00000
     13       6.6072     -0.00000
     14       7.3790     -0.00000
     15       7.5080     -0.00000
     16       8.9340      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0195      1.00000
      2      -4.1932      1.00000
      3      -2.7437      1.00000
      4      -0.8319      1.00000
      5      -0.0231      1.00000
      6       0.6616      1.00000
      7       1.6849      1.00000
      8       2.5561      1.00000
      9       4.1221     -0.00000
     10       4.3436     -0.00000
     11       4.9277     -0.00000
     12       5.6948     -0.00000
     13       6.6072     -0.00000
     14       7.3790     -0.00000
     15       7.5080     -0.00000
     16       8.9393      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8174      1.00000
      2      -0.8162      1.00000
      3      -0.7822      1.00000
      4      -0.0514      1.00000
      5      -0.0197      1.00000
      6      -0.0197      1.00000
      7       1.0681      1.00000
      8       1.0686      1.00000
      9       1.7666      1.00000
     10       2.7288      1.00002
     11       4.1567     -0.00000
     12       4.1691     -0.00000
     13       5.9839     -0.00000
     14       5.9950     -0.00000
     15       6.0076     -0.00000
     16       8.0782     -0.00000
 Fermi energy:         3.3771961200

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8761      1.00000
      2     -10.0588      1.00000
      3      -8.6062      1.00000
      4      -6.7018      1.00000
      5      -4.3295      1.00000
      6      -1.5547      1.00000
      7       1.5884      1.00000
      8       4.6661     -0.00000
      9       5.4033     -0.00000
     10       7.9281     -0.00000
     11       7.9988     -0.00000
     12      11.8971      0.00000
     13      12.1916      0.00000
     14      16.0698      0.00000
     15      16.1679      0.00000
     16      16.3801      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0424      1.00000
      2      -9.2233      1.00000
      3      -7.7677      1.00000
      4      -5.8515      1.00000
      5      -3.4648      1.00000
      6      -0.7075      1.00000
      7       2.4362      1.00000
      8       5.3809     -0.00000
      9       6.0965     -0.00000
     10       8.4828     -0.00000
     11       8.6339     -0.00000
     12       9.7170      0.00000
     13      10.2001      0.00000
     14      11.3717      0.00000
     15      12.5129      0.00000
     16      12.8203      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0424      1.00000
      2      -9.2233      1.00000
      3      -7.7677      1.00000
      4      -5.8515      1.00000
      5      -3.4648      1.00000
      6      -0.7075      1.00000
      7       2.4362      1.00000
      8       5.3809     -0.00000
      9       6.0965     -0.00000
     10       8.4828     -0.00000
     11       8.6339     -0.00000
     12       9.7170      0.00000
     13      10.2001      0.00000
     14      11.3717      0.00000
     15      12.5119      0.00000
     16      12.8146      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0424      1.00000
      2      -9.2233      1.00000
      3      -7.7677      1.00000
      4      -5.8515      1.00000
      5      -3.4648      1.00000
      6      -0.7075      1.00000
      7       2.4362      1.00000
      8       5.3809     -0.00000
      9       6.0965     -0.00000
     10       8.4828     -0.00000
     11       8.6339     -0.00000
     12       9.7170      0.00000
     13      10.2001      0.00000
     14      11.3717      0.00000
     15      12.5135      0.00000
     16      12.8202      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5384      1.00000
      2      -6.7121      1.00000
      3      -5.2500      1.00000
      4      -3.3050      1.00000
      5      -0.9242      1.00000
      6       1.6282      1.00000
      7       2.5251      1.00000
      8       3.4384      0.25416
      9       4.7658     -0.00000
     10       5.1187     -0.00000
     11       6.5854     -0.00000
     12       7.6933     -0.00000
     13       8.2040     -0.00000
     14       8.7114     -0.00000
     15      10.5270      0.00000
     16      10.8511      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5384      1.00000
      2      -6.7121      1.00000
      3      -5.2500      1.00000
      4      -3.3050      1.00000
      5      -0.9242      1.00000
      6       1.6282      1.00000
      7       2.5251      1.00000
      8       3.4384      0.25415
      9       4.7658     -0.00000
     10       5.1187     -0.00000
     11       6.5854     -0.00000
     12       7.6933     -0.00000
     13       8.2040     -0.00000
     14       8.7114     -0.00000
     15      10.5251      0.00000
     16      10.8432      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5384      1.00000
      2      -6.7121      1.00000
      3      -5.2500      1.00000
      4      -3.3050      1.00000
      5      -0.9242      1.00000
      6       1.6282      1.00000
      7       2.5251      1.00000
      8       3.4384      0.25413
      9       4.7658     -0.00000
     10       5.1187     -0.00000
     11       6.5854     -0.00000
     12       7.6933     -0.00000
     13       8.2040     -0.00000
     14       8.7114     -0.00000
     15      10.5276      0.00000
     16      10.8536      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3615      1.00000
      2      -3.3485      1.00000
      3      -2.5412      1.00000
      4      -2.5083      1.00000
      5      -1.3144      1.00000
      6      -0.9115      1.00000
      7       0.7097      1.00000
      8       1.4464      1.00000
      9       3.3816      0.47999
     10       3.5293      0.02105
     11       5.7278     -0.00000
     12       6.0593     -0.00000
     13       8.3826     -0.00000
     14       8.8757      0.00000
     15      10.3123      0.00000
     16      10.5795      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3614      1.00000
      2      -3.3485      1.00000
      3      -2.5412      1.00000
      4      -2.5083      1.00000
      5      -1.3144      1.00000
      6      -0.9115      1.00000
      7       0.7097      1.00000
      8       1.4464      1.00000
      9       3.3816      0.47996
     10       3.5293      0.02106
     11       5.7278     -0.00000
     12       6.0593     -0.00000
     13       8.3826     -0.00000
     14       8.8757      0.00000
     15      10.2902      0.00000
     16      10.5745      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3614      1.00000
      2      -3.3485      1.00000
      3      -2.5412      1.00000
      4      -2.5083      1.00000
      5      -1.3144      1.00000
      6      -0.9115      1.00000
      7       0.7097      1.00000
      8       1.4464      1.00000
      9       3.3816      0.47992
     10       3.5293      0.02106
     11       5.7278     -0.00000
     12       6.0593     -0.00000
     13       8.3826     -0.00000
     14       8.8757      0.00000
     15      10.2896      0.00000
     16      10.5752      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3732      1.00000
      2      -7.5502      1.00000
      3      -6.0901      1.00000
      4      -4.1510      1.00000
      5      -1.7540      1.00000
      6       0.9615      1.00000
      7       3.9538     -0.00018
      8       6.0348     -0.00000
      9       6.4934     -0.00000
     10       7.1803     -0.00000
     11       7.3474     -0.00000
     12       7.3981     -0.00000
     13       7.5883     -0.00000
     14       8.3531     -0.00000
     15       8.7379     -0.00000
     16      10.0823      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3732      1.00000
      2      -7.5502      1.00000
      3      -6.0901      1.00000
      4      -4.1510      1.00000
      5      -1.7540      1.00000
      6       0.9615      1.00000
      7       3.9538     -0.00018
      8       6.0348     -0.00000
      9       6.4934     -0.00000
     10       7.1803     -0.00000
     11       7.3474     -0.00000
     12       7.3981     -0.00000
     13       7.5883     -0.00000
     14       8.3531     -0.00000
     15       8.7380     -0.00000
     16      10.0809      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3732      1.00000
      2      -7.5502      1.00000
      3      -6.0901      1.00000
      4      -4.1510      1.00000
      5      -1.7540      1.00000
      6       0.9615      1.00000
      7       3.9538     -0.00018
      8       6.0348     -0.00000
      9       6.4934     -0.00000
     10       7.1803     -0.00000
     11       7.3474     -0.00000
     12       7.3981     -0.00000
     13       7.5883     -0.00000
     14       8.3531     -0.00000
     15       8.7379     -0.00000
     16      10.0753      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0200      1.00000
      2      -4.1941      1.00000
      3      -2.7443      1.00000
      4      -0.8326      1.00000
      5      -0.0237      1.00000
      6       0.6606      1.00000
      7       1.6840      1.00000
      8       2.5553      1.00000
      9       4.1212     -0.00000
     10       4.3431     -0.00000
     11       4.9271     -0.00000
     12       5.6940     -0.00000
     13       6.6064     -0.00000
     14       7.3783     -0.00000
     15       7.5077     -0.00000
     16       8.8810      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0200      1.00000
      2      -4.1941      1.00000
      3      -2.7443      1.00000
      4      -0.8326      1.00000
      5      -0.0237      1.00000
      6       0.6606      1.00000
      7       1.6840      1.00000
      8       2.5553      1.00000
      9       4.1212     -0.00000
     10       4.3431     -0.00000
     11       4.9271     -0.00000
     12       5.6940     -0.00000
     13       6.6064     -0.00000
     14       7.3783     -0.00000
     15       7.5077     -0.00000
     16       8.8578      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0200      1.00000
      2      -4.1941      1.00000
      3      -2.7443      1.00000
      4      -0.8326      1.00000
      5      -0.0237      1.00000
      6       0.6606      1.00000
      7       1.6840      1.00000
      8       2.5553      1.00000
      9       4.1212     -0.00000
     10       4.3431     -0.00000
     11       4.9271     -0.00000
     12       5.6940     -0.00000
     13       6.6064     -0.00000
     14       7.3783     -0.00000
     15       7.5077     -0.00000
     16       8.8829      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0200      1.00000
      2      -4.1941      1.00000
      3      -2.7443      1.00000
      4      -0.8326      1.00000
      5      -0.0237      1.00000
      6       0.6606      1.00000
      7       1.6840      1.00000
      8       2.5553      1.00000
      9       4.1212     -0.00000
     10       4.3431     -0.00000
     11       4.9271     -0.00000
     12       5.6940     -0.00000
     13       6.6064     -0.00000
     14       7.3783     -0.00000
     15       7.5077     -0.00000
     16       8.9155      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0200      1.00000
      2      -4.1941      1.00000
      3      -2.7443      1.00000
      4      -0.8326      1.00000
      5      -0.0237      1.00000
      6       0.6606      1.00000
      7       1.6840      1.00000
      8       2.5553      1.00000
      9       4.1212     -0.00000
     10       4.3431     -0.00000
     11       4.9271     -0.00000
     12       5.6940     -0.00000
     13       6.6064     -0.00000
     14       7.3784     -0.00000
     15       7.5076     -0.00000
     16       8.8674      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0200      1.00000
      2      -4.1941      1.00000
      3      -2.7443      1.00000
      4      -0.8326      1.00000
      5      -0.0237      1.00000
      6       0.6606      1.00000
      7       1.6840      1.00000
      8       2.5553      1.00000
      9       4.1212     -0.00000
     10       4.3431     -0.00000
     11       4.9271     -0.00000
     12       5.6940     -0.00000
     13       6.6064     -0.00000
     14       7.3784     -0.00000
     15       7.5077     -0.00000
     16       8.9091      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8180      1.00000
      2      -0.8168      1.00000
      3      -0.7826      1.00000
      4      -0.0521      1.00000
      5      -0.0207      1.00000
      6      -0.0206      1.00000
      7       1.0675      1.00000
      8       1.0680      1.00000
      9       1.7664      1.00000
     10       2.7286      1.00002
     11       4.1559     -0.00000
     12       4.1684     -0.00000
     13       5.9828     -0.00000
     14       5.9939     -0.00000
     15       6.0071     -0.00000
     16       8.0749     -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   5.470   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
 -0.007  -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  15.760
 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   5.470  -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
 -0.007  -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  15.760
 total augmentation occupancy for first ion, spin component:           1
117.156 -62.568  -0.000  -0.057   0.000   0.000  -0.028  -0.000
-62.568  33.415   0.000   0.021  -0.000  -0.000   0.017   0.000
 -0.000   0.000   2.096   0.000   0.000  -0.325  -0.000  -0.000
 -0.057   0.021   0.000   1.684  -0.000  -0.000  -0.259   0.000
  0.000  -0.000   0.000  -0.000   2.096  -0.000   0.000  -0.325
  0.000  -0.000  -0.325  -0.000  -0.000   0.051   0.000   0.000
 -0.028   0.017  -0.000  -0.259   0.000   0.000   0.040  -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
 -0.014   0.007   0.000   0.002  -0.000  -0.000  -0.000   0.000
  0.007  -0.004  -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
  0.002  -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


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     33.6485: real time     33.8829
    FORNL :  cpu time      0.3803: real time      0.3850
    FORCOR:  cpu time      1.9653: real time      1.9759
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.234E-04 -.183E-04 0.183E+03   0.504E-13 0.298E-13 -.181E+03   -.251E-04 0.208E-04 -.134E+01
   -.418E-05 0.314E-05 0.891E+02   -.132E-13 -.195E-15 -.900E+02   0.627E-05 -.413E-05 0.905E+00
   0.271E-05 -.361E-05 -.287E+00   -.129E-12 -.765E-13 0.259E+00   -.485E-05 0.530E-05 0.296E-01
   0.587E-05 -.305E-05 -.893E+02   0.127E-12 0.741E-13 0.902E+02   -.449E-05 0.352E-05 -.881E+00
   0.335E-04 -.180E-04 -.182E+03   -.458E-13 -.241E-13 0.181E+03   -.384E-04 0.208E-04 0.129E+01
 -----------------------------------------------------------------------------------------------
   0.638E-04 -.424E-04 -.159E-01   -.971E-14 0.313E-14 -.853E-13   -.666E-04 0.464E-04 0.388E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001      0.000001     -0.073004
      0.00000      0.00000      2.31526         0.000003     -0.000002      0.011679
      1.42873      0.82488      4.66788        -0.000001      0.000000      0.003185
      2.85746      1.64976      7.02602         0.000003     -0.000000      0.014170
      0.00000      0.00000      9.35294        -0.000003      0.000002      0.043968
 -----------------------------------------------------------------------------------
    total drift:                               -0.000005      0.000005     -0.011998


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.14631506 eV

  energy  without entropy=      -14.13516843  energy(sigma->0) =      -14.14259952
 
 d Force = 0.4113404E-04[ 0.409E-04, 0.414E-04]  d Energy = 0.4137610E-04-0.242E-06
 d Force = 0.1072329E+00[ 0.107E+00, 0.107E+00]  d Ewald  = 0.1072329E+00-0.749E-10


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


    POTLOK:  cpu time      1.9689: real time      1.9795


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.110E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.4421
 eigenvalue spectrum of G is  0.6460  4.2381


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


    WAVPRE:  cpu time      0.0060: real time      0.0740
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0342: real time      0.0344
    POTLOK:  cpu time      1.9681: real time      1.9789
    EDDIAG:  cpu time     40.5859: real time     40.9058
    CHARGE:  cpu time      0.1141: real time      0.1153
 writing wavefunctions
     LOOP+:  cpu time    548.4431: real time    553.0198


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


    POTLOK:  cpu time      0.7309: real time      0.7363
    SETDIJ:  cpu time      1.2445: real time      1.2497
    TRIAL :  cpu time     40.1479: real time     40.4653
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1152: real time      0.1163
    --------------------------------------------
      LOOP:  cpu time     42.2423: real time     42.5724

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6605383E-03  (-0.1410238E-02)
 number of electron      15.0000000 magnetization      -0.0015884
 augmentation part       -0.0025500 magnetization       0.0000027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.19136184
  -Hartree energ DENC   =      -696.97185133
  -exchange      EXHF   =        33.33867774
  -V(xc)+E(xc)   XCENC  =       -83.54709562
  PAW double counting   =    103575.85515375  -103474.90616815
  entropy T*S    EENTRO =        -0.01118952
  eigenvalues    EBANDS =       -35.67593312
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14564764 eV

  energy without entropy =      -14.13445812  energy(sigma->0) =      -14.14191780
  exchange ACFDT corr.  =        -0.01138391  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7236: real time      0.7290
    SETDIJ:  cpu time      1.2441: real time      1.2493
    TRIAL :  cpu time     40.8921: real time     41.2196
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1149: real time      0.1161
    --------------------------------------------
      LOOP:  cpu time     42.9764: real time     43.3157

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6372169E-04  (-0.7398122E-03)
 number of electron      15.0000000 magnetization      -0.0016020
 augmentation part       -0.0025452 magnetization       0.0000027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.19136184
  -Hartree energ DENC   =      -697.07288149
  -exchange      EXHF   =        33.33937803
  -V(xc)+E(xc)   XCENC  =       -83.54682307
  PAW double counting   =    103577.95936323  -103477.01039131
  entropy T*S    EENTRO =        -0.01120059
  eigenvalues    EBANDS =       -35.57591332
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14571136 eV

  energy without entropy =      -14.13451077  energy(sigma->0) =      -14.14197783
  exchange ACFDT corr.  =        -0.01140206  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7289
    SETDIJ:  cpu time      1.2435: real time      1.2486
    TRIAL :  cpu time     40.4520: real time     40.7742
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1150: real time      0.1161
    --------------------------------------------
      LOOP:  cpu time     42.5357: real time     42.8695

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3929985E-03  (-0.4094015E-04)
 number of electron      15.0000000 magnetization      -0.0016171
 augmentation part       -0.0025404 magnetization       0.0000028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.19136184
  -Hartree energ DENC   =      -697.14352001
  -exchange      EXHF   =        33.33998838
  -V(xc)+E(xc)   XCENC  =       -83.54657921
  PAW double counting   =    103579.78787662  -103478.83886973
  entropy T*S    EENTRO =        -0.01120603
  eigenvalues    EBANDS =       -35.50654590
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14610436 eV

  energy without entropy =      -14.13489833  energy(sigma->0) =      -14.14236902
  exchange ACFDT corr.  =        -0.01141954  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7233: real time      0.7287
    SETDIJ:  cpu time      1.2440: real time      1.2492
    TRIAL :  cpu time     40.6404: real time     40.9599
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1149: real time      0.1160
    --------------------------------------------
      LOOP:  cpu time     42.7243: real time     43.0554

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6628002E-04  (-0.2960624E-03)
 number of electron      15.0000000 magnetization      -0.0016325
 augmentation part       -0.0025359 magnetization       0.0000028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.19136184
  -Hartree energ DENC   =      -697.14867337
  -exchange      EXHF   =        33.34024837
  -V(xc)+E(xc)   XCENC  =       -83.54647411
  PAW double counting   =    103582.08443195  -103481.13540718
  entropy T*S    EENTRO =        -0.01120891
  eigenvalues    EBANDS =       -35.50170379
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14603808 eV

  energy without entropy =      -14.13482917  energy(sigma->0) =      -14.14230178
  exchange ACFDT corr.  =        -0.01142892  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7232: real time      0.7286
    SETDIJ:  cpu time      1.2433: real time      1.2485
    TRIAL :  cpu time     40.6748: real time     41.0017
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1144: real time      0.1156
    --------------------------------------------
      LOOP:  cpu time     42.7573: real time     43.0960

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8636340E-04  (-0.2982502E-04)
 number of electron      15.0000000 magnetization      -0.0016485
 augmentation part       -0.0025319 magnetization       0.0000028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.19136184
  -Hartree energ DENC   =      -697.12920940
  -exchange      EXHF   =        33.34024809
  -V(xc)+E(xc)   XCENC  =       -83.54646935
  PAW double counting   =    103584.95130155  -103484.00226017
  entropy T*S    EENTRO =        -0.01121200
  eigenvalues    EBANDS =       -35.52127235
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14612444 eV

  energy without entropy =      -14.13491244  energy(sigma->0) =      -14.14238711
  exchange ACFDT corr.  =        -0.01143318  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7230: real time      0.7284
    SETDIJ:  cpu time      1.2448: real time      1.2500
    TRIAL :  cpu time     40.5333: real time     40.8525
    CORREC:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.1146: real time      0.1157
    --------------------------------------------
      LOOP:  cpu time     42.6174: real time     42.9483

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2376197E-04  (-0.4191107E-04)
 number of electron      15.0000000 magnetization      -0.0016647
 augmentation part       -0.0025286 magnetization       0.0000028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.19136184
  -Hartree energ DENC   =      -697.12084165
  -exchange      EXHF   =        33.34013503
  -V(xc)+E(xc)   XCENC  =       -83.54650423
  PAW double counting   =    103587.36270370  -103486.41365334
  entropy T*S    EENTRO =        -0.01121542
  eigenvalues    EBANDS =       -35.52952181
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14614821 eV

  energy without entropy =      -14.13493278  energy(sigma->0) =      -14.14240973
  exchange ACFDT corr.  =        -0.01143670  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7226: real time      0.7279
    SETDIJ:  cpu time      1.2452: real time      1.2504
    TRIAL :  cpu time     40.8382: real time     41.1645
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1150: real time      0.1161
    --------------------------------------------
      LOOP:  cpu time     42.9227: real time     43.2606

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1537483E-05  (-0.3589230E-04)
 number of electron      15.0000000 magnetization      -0.0016811
 augmentation part       -0.0025261 magnetization       0.0000029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.19136184
  -Hartree energ DENC   =      -697.12138332
  -exchange      EXHF   =        33.34000406
  -V(xc)+E(xc)   XCENC  =       -83.54654428
  PAW double counting   =    103589.09313707  -103488.14405204
  entropy T*S    EENTRO =        -0.01121838
  eigenvalues    EBANDS =       -35.52883883
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14614667 eV

  energy without entropy =      -14.13492828  energy(sigma->0) =      -14.14240721
  exchange ACFDT corr.  =        -0.01144043  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7230: real time      0.7283
    SETDIJ:  cpu time      1.2444: real time      1.2496
    TRIAL :  cpu time     40.9208: real time     41.2473
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1149: real time      0.1161
    --------------------------------------------
      LOOP:  cpu time     43.0048: real time     43.3430

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1693124E-04  (-0.1112612E-05)
 number of electron      15.0000000 magnetization      -0.0016978
 augmentation part       -0.0025242 magnetization       0.0000030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.19136184
  -Hartree energ DENC   =      -697.11811963
  -exchange      EXHF   =        33.33990036
  -V(xc)+E(xc)   XCENC  =       -83.54657614
  PAW double counting   =    103590.41629267  -103489.46718744
  entropy T*S    EENTRO =        -0.01122092
  eigenvalues    EBANDS =       -35.53200112
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14616360 eV

  energy without entropy =      -14.13494268  energy(sigma->0) =      -14.14242329
  exchange ACFDT corr.  =        -0.01144389  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7240: real time      0.7294
    SETDIJ:  cpu time      1.2443: real time      1.2494
    TRIAL :  cpu time     40.8140: real time     41.1411
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1144: real time      0.1156
    --------------------------------------------
      LOOP:  cpu time     42.8984: real time     43.2372

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7306517E-06  (-0.1128813E-04)
 number of electron      15.0000000 magnetization      -0.0017148
 augmentation part       -0.0025227 magnetization       0.0000030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.19136184
  -Hartree energ DENC   =      -697.11129749
  -exchange      EXHF   =        33.33983893
  -V(xc)+E(xc)   XCENC  =       -83.54659417
  PAW double counting   =    103591.25768883  -103490.30860101
  entropy T*S    EENTRO =        -0.01122361
  eigenvalues    EBANDS =       -35.53872311
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14616287 eV

  energy without entropy =      -14.13493926  energy(sigma->0) =      -14.14242167
  exchange ACFDT corr.  =        -0.01144737  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7231: real time      0.7286
    SETDIJ:  cpu time      1.2431: real time      1.2483
    TRIAL :  cpu time     40.8017: real time     41.1260
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.5050: real time     40.8265
    CHARGE:  cpu time      0.1145: real time      0.1156
    --------------------------------------------
      LOOP:  cpu time     83.3895: real time     84.0469

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3095585E-05  (-0.2757296E-05)
 number of electron      15.0000000 magnetization      -0.0017320
 augmentation part       -0.0025217 magnetization       0.0000030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.19136184
  -Hartree energ DENC   =      -697.10799871
  -exchange      EXHF   =        33.33983587
  -V(xc)+E(xc)   XCENC  =       -83.54659645
  PAW double counting   =    103591.60274613  -103490.65366198
  entropy T*S    EENTRO =        -0.01122661
  eigenvalues    EBANDS =       -35.54199945
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14616596 eV

  energy without entropy =      -14.13493935  energy(sigma->0) =      -14.14242376
  exchange ACFDT corr.  =        -0.01145136  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9201


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7941       2 -69.8708       3 -69.6657       4 -69.8628       5 -69.7835
 
 
 
 E-fermi :   3.3754     XC(G=0):  -5.1153     alpha+bet : -8.9779

 Fermi energy:         3.3753736952

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8770      1.00000
      2     -10.0623      1.00000
      3      -8.6082      1.00000
      4      -6.6994      1.00000
      5      -4.3277      1.00000
      6      -1.5540      1.00000
      7       1.5892      1.00000
      8       4.6693     -0.00000
      9       5.4046     -0.00000
     10       7.9289     -0.00000
     11       8.0007     -0.00000
     12      11.8983      0.00000
     13      12.1926      0.00000
     14      16.0797      0.00000
     15      16.1276      0.00000
     16      16.1936      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0434      1.00000
      2      -9.2268      1.00000
      3      -7.7697      1.00000
      4      -5.8490      1.00000
      5      -3.4628      1.00000
      6      -0.7068      1.00000
      7       2.4370      1.00000
      8       5.3839     -0.00000
      9       6.0978     -0.00000
     10       8.4834     -0.00000
     11       8.6352     -0.00000
     12       9.7160      0.00000
     13      10.1968      0.00000
     14      11.3695      0.00000
     15      12.5118      0.00000
     16      12.7844      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0434      1.00000
      2      -9.2268      1.00000
      3      -7.7697      1.00000
      4      -5.8490      1.00000
      5      -3.4628      1.00000
      6      -0.7068      1.00000
      7       2.4370      1.00000
      8       5.3839     -0.00000
      9       6.0978     -0.00000
     10       8.4834     -0.00000
     11       8.6352     -0.00000
     12       9.7160      0.00000
     13      10.1968      0.00000
     14      11.3695      0.00000
     15      12.6237      0.00000
     16      12.8477      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0434      1.00000
      2      -9.2268      1.00000
      3      -7.7697      1.00000
      4      -5.8490      1.00000
      5      -3.4628      1.00000
      6      -0.7068      1.00000
      7       2.4370      1.00000
      8       5.3839     -0.00000
      9       6.0978     -0.00000
     10       8.4834     -0.00000
     11       8.6352     -0.00000
     12       9.7160      0.00000
     13      10.1968      0.00000
     14      11.3695      0.00000
     15      12.5128      0.00000
     16      12.8040      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5394      1.00000
      2      -6.7158      1.00000
      3      -5.2520      1.00000
      4      -3.3024      1.00000
      5      -0.9218      1.00000
      6       1.6286      1.00000
      7       2.5242      1.00000
      8       3.4345      0.25944
      9       4.7637     -0.00000
     10       5.1194     -0.00000
     11       6.5879     -0.00000
     12       7.6964     -0.00000
     13       8.2052     -0.00000
     14       8.7134     -0.00000
     15      10.5267      0.00000
     16      10.8507      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5394      1.00000
      2      -6.7158      1.00000
      3      -5.2520      1.00000
      4      -3.3024      1.00000
      5      -0.9218      1.00000
      6       1.6286      1.00000
      7       2.5242      1.00000
      8       3.4345      0.25943
      9       4.7637     -0.00000
     10       5.1194     -0.00000
     11       6.5880     -0.00000
     12       7.6964     -0.00000
     13       8.2052     -0.00000
     14       8.7134     -0.00000
     15      10.5253      0.00000
     16      10.8433      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5394      1.00000
      2      -6.7158      1.00000
      3      -5.2520      1.00000
      4      -3.3024      1.00000
      5      -0.9218      1.00000
      6       1.6286      1.00000
      7       2.5242      1.00000
      8       3.4345      0.25943
      9       4.7637     -0.00000
     10       5.1194     -0.00000
     11       6.5879     -0.00000
     12       7.6964     -0.00000
     13       8.2052     -0.00000
     14       8.7134     -0.00000
     15      10.5280      0.00000
     16      10.8537      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3629      1.00000
      2      -3.3493      1.00000
      3      -2.5456      1.00000
      4      -2.5118      1.00000
      5      -1.3164      1.00000
      6      -0.9136      1.00000
      7       0.7118      1.00000
      8       1.4499      1.00000
      9       3.3863      0.45538
     10       3.5308      0.01566
     11       5.7299     -0.00000
     12       6.0599     -0.00000
     13       8.3841     -0.00000
     14       8.8766      0.00000
     15      10.3068      0.00000
     16      10.5761      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3629      1.00000
      2      -3.3493      1.00000
      3      -2.5456      1.00000
      4      -2.5118      1.00000
      5      -1.3164      1.00000
      6      -0.9136      1.00000
      7       0.7118      1.00000
      8       1.4499      1.00000
      9       3.3863      0.45539
     10       3.5308      0.01566
     11       5.7299     -0.00000
     12       6.0599     -0.00000
     13       8.3841     -0.00000
     14       8.8766      0.00000
     15      10.3742      0.00000
     16      10.5808      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3629      1.00000
      2      -3.3493      1.00000
      3      -2.5456      1.00000
      4      -2.5118      1.00000
      5      -1.3164      1.00000
      6      -0.9136      1.00000
      7       0.7118      1.00000
      8       1.4499      1.00000
      9       3.3863      0.45542
     10       3.5308      0.01565
     11       5.7299     -0.00000
     12       6.0599     -0.00000
     13       8.3841     -0.00000
     14       8.8766      0.00000
     15      10.2876      0.00000
     16      10.5747      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3741      1.00000
      2      -7.5538      1.00000
      3      -6.0921      1.00000
      4      -4.1484      1.00000
      5      -1.7518      1.00000
      6       0.9624      1.00000
      7       3.9546     -0.00016
      8       6.0343     -0.00000
      9       6.4920     -0.00000
     10       7.1770     -0.00000
     11       7.3496     -0.00000
     12       7.3939     -0.00000
     13       7.5894     -0.00000
     14       8.3509     -0.00000
     15       8.7364     -0.00000
     16      10.0727      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3741      1.00000
      2      -7.5538      1.00000
      3      -6.0921      1.00000
      4      -4.1484      1.00000
      5      -1.7518      1.00000
      6       0.9624      1.00000
      7       3.9546     -0.00016
      8       6.0343     -0.00000
      9       6.4920     -0.00000
     10       7.1770     -0.00000
     11       7.3496     -0.00000
     12       7.3939     -0.00000
     13       7.5894     -0.00000
     14       8.3509     -0.00000
     15       8.7363     -0.00000
     16      10.0741      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3741      1.00000
      2      -7.5538      1.00000
      3      -6.0921      1.00000
      4      -4.1484      1.00000
      5      -1.7518      1.00000
      6       0.9624      1.00000
      7       3.9546     -0.00016
      8       6.0343     -0.00000
      9       6.4920     -0.00000
     10       7.1770     -0.00000
     11       7.3496     -0.00000
     12       7.3939     -0.00000
     13       7.5894     -0.00000
     14       8.3509     -0.00000
     15       8.7363     -0.00000
     16      10.0768      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0211      1.00000
      2      -4.1979      1.00000
      3      -2.7464      1.00000
      4      -0.8303      1.00000
      5      -0.0246      1.00000
      6       0.6575      1.00000
      7       1.6846      1.00000
      8       2.5541      1.00000
      9       4.1221     -0.00000
     10       4.3448     -0.00000
     11       4.9266     -0.00000
     12       5.6917     -0.00000
     13       6.6068     -0.00000
     14       7.3777     -0.00000
     15       7.5085     -0.00000
     16       8.8972      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0211      1.00000
      2      -4.1979      1.00000
      3      -2.7464      1.00000
      4      -0.8303      1.00000
      5      -0.0246      1.00000
      6       0.6575      1.00000
      7       1.6846      1.00000
      8       2.5541      1.00000
      9       4.1221     -0.00000
     10       4.3448     -0.00000
     11       4.9266     -0.00000
     12       5.6917     -0.00000
     13       6.6068     -0.00000
     14       7.3777     -0.00000
     15       7.5085     -0.00000
     16       8.8974      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0211      1.00000
      2      -4.1979      1.00000
      3      -2.7464      1.00000
      4      -0.8303      1.00000
      5      -0.0246      1.00000
      6       0.6575      1.00000
      7       1.6846      1.00000
      8       2.5541      1.00000
      9       4.1221     -0.00000
     10       4.3448     -0.00000
     11       4.9266     -0.00000
     12       5.6917     -0.00000
     13       6.6068     -0.00000
     14       7.3777     -0.00000
     15       7.5085     -0.00000
     16       8.9369      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0211      1.00000
      2      -4.1979      1.00000
      3      -2.7464      1.00000
      4      -0.8303      1.00000
      5      -0.0246      1.00000
      6       0.6575      1.00000
      7       1.6846      1.00000
      8       2.5541      1.00000
      9       4.1221     -0.00000
     10       4.3448     -0.00000
     11       4.9266     -0.00000
     12       5.6917     -0.00000
     13       6.6068     -0.00000
     14       7.3777     -0.00000
     15       7.5085     -0.00000
     16       8.8652      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0211      1.00000
      2      -4.1979      1.00000
      3      -2.7464      1.00000
      4      -0.8303      1.00000
      5      -0.0246      1.00000
      6       0.6575      1.00000
      7       1.6846      1.00000
      8       2.5541      1.00000
      9       4.1221     -0.00000
     10       4.3448     -0.00000
     11       4.9266     -0.00000
     12       5.6917     -0.00000
     13       6.6068     -0.00000
     14       7.3777     -0.00000
     15       7.5085     -0.00000
     16       8.9355      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0211      1.00000
      2      -4.1979      1.00000
      3      -2.7464      1.00000
      4      -0.8303      1.00000
      5      -0.0246      1.00000
      6       0.6575      1.00000
      7       1.6846      1.00000
      8       2.5541      1.00000
      9       4.1221     -0.00000
     10       4.3448     -0.00000
     11       4.9266     -0.00000
     12       5.6917     -0.00000
     13       6.6068     -0.00000
     14       7.3777     -0.00000
     15       7.5085     -0.00000
     16       8.9410      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8220      1.00000
      2      -0.8154      1.00000
      3      -0.7834      1.00000
      4      -0.0545      1.00000
      5      -0.0290      1.00000
      6      -0.0212      1.00000
      7       1.0616      1.00000
      8       1.0694      1.00000
      9       1.7646      1.00000
     10       2.7303      1.00003
     11       4.1626     -0.00000
     12       4.1670     -0.00000
     13       5.9867     -0.00000
     14       5.9952     -0.00000
     15       6.0075     -0.00000
     16       8.0792     -0.00000
 Fermi energy:         3.3753736952

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8776      1.00000
      2     -10.0632      1.00000
      3      -8.6088      1.00000
      4      -6.7000      1.00000
      5      -4.3287      1.00000
      6      -1.5546      1.00000
      7       1.5886      1.00000
      8       4.6689     -0.00000
      9       5.4045     -0.00000
     10       7.9287     -0.00000
     11       8.0005     -0.00000
     12      11.8981      0.00000
     13      12.1923      0.00000
     14      16.0679      0.00000
     15      16.1423      0.00000
     16      16.3045      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0439      1.00000
      2      -9.2277      1.00000
      3      -7.7703      1.00000
      4      -5.8496      1.00000
      5      -3.4639      1.00000
      6      -0.7074      1.00000
      7       2.4364      1.00000
      8       5.3835     -0.00000
      9       6.0977     -0.00000
     10       8.4831     -0.00000
     11       8.6350     -0.00000
     12       9.7154      0.00000
     13      10.1959      0.00000
     14      11.3689      0.00000
     15      12.5133      0.00000
     16      12.8178      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0439      1.00000
      2      -9.2277      1.00000
      3      -7.7703      1.00000
      4      -5.8496      1.00000
      5      -3.4639      1.00000
      6      -0.7074      1.00000
      7       2.4364      1.00000
      8       5.3835     -0.00000
      9       6.0977     -0.00000
     10       8.4831     -0.00000
     11       8.6350     -0.00000
     12       9.7154      0.00000
     13      10.1959      0.00000
     14      11.3689      0.00000
     15      12.5123      0.00000
     16      12.8125      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0439      1.00000
      2      -9.2277      1.00000
      3      -7.7703      1.00000
      4      -5.8496      1.00000
      5      -3.4639      1.00000
      6      -0.7074      1.00000
      7       2.4364      1.00000
      8       5.3835     -0.00000
      9       6.0977     -0.00000
     10       8.4831     -0.00000
     11       8.6350     -0.00000
     12       9.7154      0.00000
     13      10.1959      0.00000
     14      11.3689      0.00000
     15      12.5139      0.00000
     16      12.8174      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5400      1.00000
      2      -6.7167      1.00000
      3      -5.2526      1.00000
      4      -3.3031      1.00000
      5      -0.9230      1.00000
      6       1.6280      1.00000
      7       2.5234      1.00000
      8       3.4329      0.26500
      9       4.7627     -0.00000
     10       5.1189     -0.00000
     11       6.5872     -0.00000
     12       7.6959     -0.00000
     13       8.2051     -0.00000
     14       8.7123     -0.00000
     15      10.5270      0.00000
     16      10.8508      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5400      1.00000
      2      -6.7167      1.00000
      3      -5.2526      1.00000
      4      -3.3031      1.00000
      5      -0.9230      1.00000
      6       1.6280      1.00000
      7       2.5234      1.00000
      8       3.4329      0.26501
      9       4.7627     -0.00000
     10       5.1189     -0.00000
     11       6.5872     -0.00000
     12       7.6959     -0.00000
     13       8.2051     -0.00000
     14       8.7123     -0.00000
     15      10.5255      0.00000
     16      10.8440      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5400      1.00000
      2      -6.7167      1.00000
      3      -5.2526      1.00000
      4      -3.3031      1.00000
      5      -0.9230      1.00000
      6       1.6280      1.00000
      7       2.5234      1.00000
      8       3.4329      0.26501
      9       4.7627     -0.00000
     10       5.1189     -0.00000
     11       6.5872     -0.00000
     12       7.6959     -0.00000
     13       8.2051     -0.00000
     14       8.7123     -0.00000
     15      10.5275      0.00000
     16      10.8529      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3637      1.00000
      2      -3.3499      1.00000
      3      -2.5470      1.00000
      4      -2.5129      1.00000
      5      -1.3173      1.00000
      6      -0.9141      1.00000
      7       0.7114      1.00000
      8       1.4486      1.00000
      9       3.3841      0.46395
     10       3.5300      0.01676
     11       5.7288     -0.00000
     12       6.0594     -0.00000
     13       8.3832     -0.00000
     14       8.8762      0.00000
     15      10.2942      0.00000
     16      10.5768      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3637      1.00000
      2      -3.3499      1.00000
      3      -2.5470      1.00000
      4      -2.5129      1.00000
      5      -1.3173      1.00000
      6      -0.9141      1.00000
      7       0.7114      1.00000
      8       1.4486      1.00000
      9       3.3841      0.46393
     10       3.5300      0.01676
     11       5.7288     -0.00000
     12       6.0594     -0.00000
     13       8.3832     -0.00000
     14       8.8762      0.00000
     15      10.2867      0.00000
     16      10.5744      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3637      1.00000
      2      -3.3499      1.00000
      3      -2.5470      1.00000
      4      -2.5129      1.00000
      5      -1.3173      1.00000
      6      -0.9141      1.00000
      7       0.7114      1.00000
      8       1.4486      1.00000
      9       3.3841      0.46392
     10       3.5300      0.01676
     11       5.7288     -0.00000
     12       6.0594     -0.00000
     13       8.3832     -0.00000
     14       8.8762      0.00000
     15      10.2866      0.00000
     16      10.5748      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3747      1.00000
      2      -7.5547      1.00000
      3      -6.0927      1.00000
      4      -4.1491      1.00000
      5      -1.7530      1.00000
      6       0.9617      1.00000
      7       3.9540     -0.00017
      8       6.0335     -0.00000
      9       6.4913     -0.00000
     10       7.1759     -0.00000
     11       7.3492     -0.00000
     12       7.3929     -0.00000
     13       7.5892     -0.00000
     14       8.3503     -0.00000
     15       8.7359     -0.00000
     16      10.0840      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3747      1.00000
      2      -7.5547      1.00000
      3      -6.0927      1.00000
      4      -4.1491      1.00000
      5      -1.7530      1.00000
      6       0.9617      1.00000
      7       3.9540     -0.00017
      8       6.0335     -0.00000
      9       6.4913     -0.00000
     10       7.1759     -0.00000
     11       7.3492     -0.00000
     12       7.3929     -0.00000
     13       7.5892     -0.00000
     14       8.3503     -0.00000
     15       8.7359     -0.00000
     16      10.0834      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3747      1.00000
      2      -7.5547      1.00000
      3      -6.0927      1.00000
      4      -4.1491      1.00000
      5      -1.7530      1.00000
      6       0.9617      1.00000
      7       3.9540     -0.00017
      8       6.0335     -0.00000
      9       6.4913     -0.00000
     10       7.1759     -0.00000
     11       7.3492     -0.00000
     12       7.3929     -0.00000
     13       7.5892     -0.00000
     14       8.3503     -0.00000
     15       8.7359     -0.00000
     16      10.0762      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0217      1.00000
      2      -4.1989      1.00000
      3      -2.7471      1.00000
      4      -0.8311      1.00000
      5      -0.0253      1.00000
      6       0.6564      1.00000
      7       1.6835      1.00000
      8       2.5532      1.00000
      9       4.1212     -0.00000
     10       4.3443     -0.00000
     11       4.9260     -0.00000
     12       5.6907     -0.00000
     13       6.6058     -0.00000
     14       7.3769     -0.00000
     15       7.5080     -0.00000
     16       8.8811      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0217      1.00000
      2      -4.1989      1.00000
      3      -2.7471      1.00000
      4      -0.8310      1.00000
      5      -0.0253      1.00000
      6       0.6564      1.00000
      7       1.6835      1.00000
      8       2.5532      1.00000
      9       4.1212     -0.00000
     10       4.3443     -0.00000
     11       4.9260     -0.00000
     12       5.6907     -0.00000
     13       6.6058     -0.00000
     14       7.3769     -0.00000
     15       7.5080     -0.00000
     16       8.8583      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0217      1.00000
      2      -4.1989      1.00000
      3      -2.7471      1.00000
      4      -0.8310      1.00000
      5      -0.0253      1.00000
      6       0.6564      1.00000
      7       1.6835      1.00000
      8       2.5532      1.00000
      9       4.1212     -0.00000
     10       4.3443     -0.00000
     11       4.9260     -0.00000
     12       5.6907     -0.00000
     13       6.6058     -0.00000
     14       7.3769     -0.00000
     15       7.5080     -0.00000
     16       8.8811      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0217      1.00000
      2      -4.1989      1.00000
      3      -2.7471      1.00000
      4      -0.8311      1.00000
      5      -0.0253      1.00000
      6       0.6564      1.00000
      7       1.6835      1.00000
      8       2.5532      1.00000
      9       4.1212     -0.00000
     10       4.3443     -0.00000
     11       4.9260     -0.00000
     12       5.6907     -0.00000
     13       6.6058     -0.00000
     14       7.3769     -0.00000
     15       7.5080     -0.00000
     16       8.9159      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0217      1.00000
      2      -4.1989      1.00000
      3      -2.7471      1.00000
      4      -0.8310      1.00000
      5      -0.0253      1.00000
      6       0.6564      1.00000
      7       1.6835      1.00000
      8       2.5532      1.00000
      9       4.1212     -0.00000
     10       4.3443     -0.00000
     11       4.9260     -0.00000
     12       5.6907     -0.00000
     13       6.6058     -0.00000
     14       7.3769     -0.00000
     15       7.5080     -0.00000
     16       8.8666      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0217      1.00000
      2      -4.1989      1.00000
      3      -2.7471      1.00000
      4      -0.8310      1.00000
      5      -0.0253      1.00000
      6       0.6564      1.00000
      7       1.6835      1.00000
      8       2.5532      1.00000
      9       4.1212     -0.00000
     10       4.3443     -0.00000
     11       4.9260     -0.00000
     12       5.6907     -0.00000
     13       6.6058     -0.00000
     14       7.3769     -0.00000
     15       7.5080     -0.00000
     16       8.9071      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8228      1.00000
      2      -0.8161      1.00000
      3      -0.7839      1.00000
      4      -0.0553      1.00000
      5      -0.0301      1.00000
      6      -0.0223      1.00000
      7       1.0609      1.00000
      8       1.0687      1.00000
      9       1.7643      1.00000
     10       2.7301      1.00003
     11       4.1617     -0.00000
     12       4.1662     -0.00000
     13       5.9854     -0.00000
     14       5.9940     -0.00000
     15       6.0069     -0.00000
     16       8.0765     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.063  13.764   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.764  23.490   0.000  -0.004   0.000   0.000  -0.011   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  15.760  -0.000   0.000
 -0.007  -0.011  -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  13.765  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.765  23.490  -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  15.760  -0.000   0.000
 -0.007  -0.011  -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
117.159 -62.570   0.000  -0.049  -0.000  -0.000  -0.030   0.000
-62.570  33.416  -0.000   0.017   0.000   0.000   0.017  -0.000
  0.000  -0.000   2.097   0.000  -0.000  -0.326   0.000   0.000
 -0.049   0.017   0.000   1.686  -0.000   0.000  -0.259   0.000
 -0.000   0.000  -0.000  -0.000   2.097   0.000   0.000  -0.326
 -0.000   0.000  -0.326   0.000   0.000   0.051  -0.000  -0.000
 -0.030   0.017   0.000  -0.259   0.000  -0.000   0.040  -0.000
  0.000  -0.000   0.000   0.000  -0.326  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.016   0.009  -0.000   0.003   0.000   0.000  -0.000  -0.000
  0.009  -0.005   0.000  -0.001  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.003  -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     33.7348: real time     33.9715
    FORNL :  cpu time      0.3815: real time      0.3862
    FORCOR:  cpu time      1.9652: real time      1.9757
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.269E-05 0.231E-05 0.183E+03   0.486E-13 0.283E-13 -.181E+03   0.363E-05 -.246E-05 -.136E+01
   0.405E-05 -.921E-05 0.891E+02   -.741E-14 -.395E-14 -.899E+02   -.575E-05 0.112E-04 0.921E+00
   -.145E-05 0.506E-05 -.253E+00   -.133E-12 -.736E-13 0.235E+00   0.262E-05 -.594E-05 0.265E-01
   -.161E-04 0.239E-06 -.893E+02   0.132E-12 0.819E-13 0.901E+02   0.153E-04 -.169E-05 -.889E+00
   -.421E-04 0.110E-04 -.182E+03   -.495E-13 -.296E-13 0.181E+03   0.475E-04 -.119E-04 0.131E+01
 -----------------------------------------------------------------------------------------------
   -.620E-04 0.946E-05 -.319E-02   -.971E-14 0.313E-14 0.000E+00   0.633E-04 -.107E-04 0.134E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000000     -0.080917
      0.00000      0.00000      2.31335        -0.000003      0.000002      0.020409
      1.42873      0.82488      4.66718         0.000001     -0.000000      0.005865
      2.85746      1.64976      7.02557        -0.000002     -0.000001      0.009207
      0.00000      0.00000      9.35036         0.000004     -0.000000      0.045436
 -----------------------------------------------------------------------------------
    total drift:                                0.000003     -0.000002      0.011345


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.14616596 eV

  energy  without entropy=      -14.13493935  energy(sigma->0) =      -14.14242376
 
 d Force =-0.1542056E-03[-0.164E-03,-0.144E-03]  d Energy =-0.1490978E-03-0.511E-05
 d Force =-0.3351297E+00[-0.335E+00,-0.335E+00]  d Ewald  =-0.3351297E+00 0.717E-08


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


    POTLOK:  cpu time      1.9675: real time      1.9781


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.125E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.9788
 eigenvalue spectrum of G is  0.2048  3.7528


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


    WAVPRE:  cpu time      0.0060: real time      0.0644
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0342: real time      0.0344
    POTLOK:  cpu time      1.9668: real time      1.9779
    EDDIAG:  cpu time     40.3272: real time     40.6466
    CHARGE:  cpu time      0.1143: real time      0.1154
 writing wavefunctions
     LOOP+:  cpu time    548.8191: real time    553.3888


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


    POTLOK:  cpu time      0.7251: real time      0.7304
    SETDIJ:  cpu time      1.2448: real time      1.2500
    TRIAL :  cpu time     40.7748: real time     41.1011
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1149: real time      0.1160
    --------------------------------------------
      LOOP:  cpu time     42.8636: real time     43.2023

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9316781E-03  (-0.1387682E-02)
 number of electron      15.0000000 magnetization      -0.0018261
 augmentation part       -0.0025744 magnetization       0.0000032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.22332415
  -Hartree energ DENC   =      -696.53443072
  -exchange      EXHF   =        33.33539439
  -V(xc)+E(xc)   XCENC  =       -83.54821293
  PAW double counting   =    103589.17599130  -103488.22645646
  entropy T*S    EENTRO =        -0.01110530
  eigenvalues    EBANDS =       -35.14108308
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14523119 eV

  energy without entropy =      -14.13412589  energy(sigma->0) =      -14.14152942
  exchange ACFDT corr.  =        -0.01129137  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7236: real time      0.7289
    SETDIJ:  cpu time      1.2468: real time      1.2520
    TRIAL :  cpu time     40.9824: real time     41.3109
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1149: real time      0.1160
    --------------------------------------------
      LOOP:  cpu time     43.0694: real time     43.4096

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4419780E-03  (-0.8753659E-03)
 number of electron      15.0000000 magnetization      -0.0018307
 augmentation part       -0.0025787 magnetization       0.0000034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.22332415
  -Hartree energ DENC   =      -696.25682377
  -exchange      EXHF   =        33.33354289
  -V(xc)+E(xc)   XCENC  =       -83.54891213
  PAW double counting   =    103587.45108095  -103486.50154644
  entropy T*S    EENTRO =        -0.01107147
  eigenvalues    EBANDS =       -35.41661777
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14567317 eV

  energy without entropy =      -14.13460170  energy(sigma->0) =      -14.14198268
  exchange ACFDT corr.  =        -0.01124380  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7229: real time      0.7283
    SETDIJ:  cpu time      1.2435: real time      1.2486
    TRIAL :  cpu time     41.0810: real time     41.4088
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1148: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     43.1640: real time     43.5033

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5346282E-03  (-0.2184881E-03)
 number of electron      15.0000000 magnetization      -0.0018395
 augmentation part       -0.0025862 magnetization       0.0000036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.22332415
  -Hartree energ DENC   =      -696.06964242
  -exchange      EXHF   =        33.33188332
  -V(xc)+E(xc)   XCENC  =       -83.54954306
  PAW double counting   =    103587.11782378  -103486.16828329
  entropy T*S    EENTRO =        -0.01105641
  eigenvalues    EBANDS =       -35.60208306
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14620780 eV

  energy without entropy =      -14.13515139  energy(sigma->0) =      -14.14252233
  exchange ACFDT corr.  =        -0.01119925  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7231: real time      0.7285
    SETDIJ:  cpu time      1.2443: real time      1.2493
    TRIAL :  cpu time     41.1823: real time     41.5126
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1150: real time      0.1161
    --------------------------------------------
      LOOP:  cpu time     43.2663: real time     43.6082

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1007837E-03  (-0.2831041E-03)
 number of electron      15.0000000 magnetization      -0.0018515
 augmentation part       -0.0025947 magnetization       0.0000036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.22332415
  -Hartree energ DENC   =      -696.07346209
  -exchange      EXHF   =        33.33131746
  -V(xc)+E(xc)   XCENC  =       -83.54977683
  PAW double counting   =    103586.58870374  -103485.63922730
  entropy T*S    EENTRO =        -0.01105098
  eigenvalues    EBANDS =       -35.59751555
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14630858 eV

  energy without entropy =      -14.13525760  energy(sigma->0) =      -14.14262492
  exchange ACFDT corr.  =        -0.01117865  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7237: real time      0.7290
    SETDIJ:  cpu time      1.2445: real time      1.2495
    TRIAL :  cpu time     40.8535: real time     41.1795
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1148: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     42.9381: real time     43.2757

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1211465E-03  (-0.7510273E-04)
 number of electron      15.0000000 magnetization      -0.0018649
 augmentation part       -0.0026013 magnetization       0.0000035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.22332415
  -Hartree energ DENC   =      -696.14213716
  -exchange      EXHF   =        33.33153308
  -V(xc)+E(xc)   XCENC  =       -83.54972782
  PAW double counting   =    103586.53544540  -103485.58600610
  entropy T*S    EENTRO =        -0.01104360
  eigenvalues    EBANDS =       -35.52919454
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14642973 eV

  energy without entropy =      -14.13538613  energy(sigma->0) =      -14.14274853
  exchange ACFDT corr.  =        -0.01117172  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7289
    SETDIJ:  cpu time      1.2457: real time      1.2508
    TRIAL :  cpu time     40.9033: real time     41.2296
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1150: real time      0.1161
    --------------------------------------------
      LOOP:  cpu time     42.9892: real time     43.3272

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5467076E-04  (-0.4722714E-04)
 number of electron      15.0000000 magnetization      -0.0018787
 augmentation part       -0.0026052 magnetization       0.0000033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.22332415
  -Hartree energ DENC   =      -696.17155771
  -exchange      EXHF   =        33.33195625
  -V(xc)+E(xc)   XCENC  =       -83.54960518
  PAW double counting   =    103589.28873824  -103488.33937958
  entropy T*S    EENTRO =        -0.01103358
  eigenvalues    EBANDS =       -35.50030122
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14648440 eV

  energy without entropy =      -14.13545082  energy(sigma->0) =      -14.14280654
  exchange ACFDT corr.  =        -0.01116394  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7232: real time      0.7286
    SETDIJ:  cpu time      1.2455: real time      1.2506
    TRIAL :  cpu time     40.9649: real time     41.2903
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1148: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     43.0501: real time     43.3873

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1450820E-04  (-0.3524891E-04)
 number of electron      15.0000000 magnetization      -0.0018926
 augmentation part       -0.0026069 magnetization       0.0000031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.22332415
  -Hartree energ DENC   =      -696.16795224
  -exchange      EXHF   =        33.33229824
  -V(xc)+E(xc)   XCENC  =       -83.54950732
  PAW double counting   =    103594.24201636  -103493.29273836
  entropy T*S    EENTRO =        -0.01102396
  eigenvalues    EBANDS =       -35.50429040
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14649891 eV

  energy without entropy =      -14.13547495  energy(sigma->0) =      -14.14282425
  exchange ACFDT corr.  =        -0.01115313  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7292
    SETDIJ:  cpu time      1.2442: real time      1.2493
    TRIAL :  cpu time     40.8642: real time     41.1907
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1147: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     42.9486: real time     43.2869

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1951787E-04  (-0.9247746E-05)
 number of electron      15.0000000 magnetization      -0.0019064
 augmentation part       -0.0026068 magnetization       0.0000031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.22332415
  -Hartree energ DENC   =      -696.17012508
  -exchange      EXHF   =        33.33251283
  -V(xc)+E(xc)   XCENC  =       -83.54944651
  PAW double counting   =    103600.08253514  -103499.13329509
  entropy T*S    EENTRO =        -0.01101485
  eigenvalues    EBANDS =       -35.50238415
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14651842 eV

  energy without entropy =      -14.13550358  energy(sigma->0) =      -14.14284681
  exchange ACFDT corr.  =        -0.01114205  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7230: real time      0.7284
    SETDIJ:  cpu time      1.2463: real time      1.2514
    TRIAL :  cpu time     40.8758: real time     41.2033
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1148: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     42.9616: real time     43.3007

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6819377E-05  (-0.1245071E-04)
 number of electron      15.0000000 magnetization      -0.0019201
 augmentation part       -0.0026055 magnetization       0.0000031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.22332415
  -Hartree energ DENC   =      -696.18241441
  -exchange      EXHF   =        33.33260119
  -V(xc)+E(xc)   XCENC  =       -83.54942585
  PAW double counting   =    103606.37080014  -103505.42154620
  entropy T*S    EENTRO =        -0.01100507
  eigenvalues    EBANDS =       -35.49023366
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14652524 eV

  energy without entropy =      -14.13552017  energy(sigma->0) =      -14.14285689
  exchange ACFDT corr.  =        -0.01113092  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7290
    SETDIJ:  cpu time      1.2468: real time      1.2520
    TRIAL :  cpu time     40.8104: real time     41.1343
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.6553: real time     40.9801
    CHARGE:  cpu time      0.1145: real time      0.1156
    --------------------------------------------
      LOOP:  cpu time     83.5525: real time     84.2129

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6042115E-05  (-0.5091107E-05)
 number of electron      15.0000000 magnetization      -0.0019340
 augmentation part       -0.0026040 magnetization       0.0000031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.22332415
  -Hartree energ DENC   =      -696.18743345
  -exchange      EXHF   =        33.33252395
  -V(xc)+E(xc)   XCENC  =       -83.54944139
  PAW double counting   =    103612.60553935  -103511.65628561
  entropy T*S    EENTRO =        -0.01099473
  eigenvalues    EBANDS =       -35.48519756
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14653129 eV

  energy without entropy =      -14.13553656  energy(sigma->0) =      -14.14286638
  exchange ACFDT corr.  =        -0.01111886  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0686


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7778       2 -69.8584       3 -69.6601       4 -69.8739       5 -69.7971
 
 
 
 E-fermi :   3.3792     XC(G=0):  -5.1162     alpha+bet : -8.9779

 Fermi energy:         3.3792366552

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8727      1.00000
      2     -10.0523      1.00000
      3      -8.6020      1.00000
      4      -6.7025      1.00000
      5      -4.3300      1.00000
      6      -1.5541      1.00000
      7       1.5879      1.00000
      8       4.6628     -0.00000
      9       5.4016     -0.00000
     10       7.9272     -0.00000
     11       7.9970     -0.00000
     12      11.8963      0.00000
     13      12.1905      0.00000
     14      16.0830      0.00000
     15      16.1209      0.00000
     16      16.1670      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0390      1.00000
      2      -9.2167      1.00000
      3      -7.7635      1.00000
      4      -5.8522      1.00000
      5      -3.4653      1.00000
      6      -0.7070      1.00000
      7       2.4357      1.00000
      8       5.3778     -0.00000
      9       6.0949     -0.00000
     10       8.4825     -0.00000
     11       8.6326     -0.00000
     12       9.7198      0.00000
     13      10.2071      0.00000
     14      11.3762      0.00000
     15      12.5096      0.00000
     16      12.7823      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0390      1.00000
      2      -9.2167      1.00000
      3      -7.7635      1.00000
      4      -5.8522      1.00000
      5      -3.4653      1.00000
      6      -0.7070      1.00000
      7       2.4357      1.00000
      8       5.3778     -0.00000
      9       6.0949     -0.00000
     10       8.4825     -0.00000
     11       8.6326     -0.00000
     12       9.7198      0.00000
     13      10.2070      0.00000
     14      11.3762      0.00000
     15      12.5980      0.00000
     16      12.8355      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0390      1.00000
      2      -9.2167      1.00000
      3      -7.7635      1.00000
      4      -5.8522      1.00000
      5      -3.4653      1.00000
      6      -0.7070      1.00000
      7       2.4357      1.00000
      8       5.3778     -0.00000
      9       6.0949     -0.00000
     10       8.4825     -0.00000
     11       8.6326     -0.00000
     12       9.7198      0.00000
     13      10.2070      0.00000
     14      11.3762      0.00000
     15      12.5105      0.00000
     16      12.8006      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5349      1.00000
      2      -6.7052      1.00000
      3      -5.2456      1.00000
      4      -3.3057      1.00000
      5      -0.9250      1.00000
      6       1.6292      1.00000
      7       2.5288      1.00000
      8       3.4472      0.23471
      9       4.7707     -0.00000
     10       5.1184     -0.00000
     11       6.5850     -0.00000
     12       7.6900     -0.00000
     13       8.2026     -0.00000
     14       8.7109     -0.00000
     15      10.5247      0.00000
     16      10.8466      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5349      1.00000
      2      -6.7052      1.00000
      3      -5.2456      1.00000
      4      -3.3057      1.00000
      5      -0.9250      1.00000
      6       1.6292      1.00000
      7       2.5288      1.00000
      8       3.4472      0.23474
      9       4.7707     -0.00000
     10       5.1184     -0.00000
     11       6.5850     -0.00000
     12       7.6900     -0.00000
     13       8.2026     -0.00000
     14       8.7109     -0.00000
     15      10.5235      0.00000
     16      10.8396      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5349      1.00000
      2      -6.7052      1.00000
      3      -5.2456      1.00000
      4      -3.3057      1.00000
      5      -0.9250      1.00000
      6       1.6292      1.00000
      7       2.5288      1.00000
      8       3.4472      0.23472
      9       4.7707     -0.00000
     10       5.1184     -0.00000
     11       6.5850     -0.00000
     12       7.6900     -0.00000
     13       8.2026     -0.00000
     14       8.7109     -0.00000
     15      10.5258      0.00000
     16      10.8491      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3572      1.00000
      2      -3.3448      1.00000
      3      -2.5327      1.00000
      4      -2.5009      1.00000
      5      -1.3094      1.00000
      6      -0.9072      1.00000
      7       0.7090      1.00000
      8       1.4458      1.00000
      9       3.3798      0.49391
     10       3.5287      0.02539
     11       5.7278     -0.00000
     12       6.0595     -0.00000
     13       8.3817     -0.00000
     14       8.8752      0.00000
     15      10.2972      0.00000
     16      10.5743      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3572      1.00000
      2      -3.3448      1.00000
      3      -2.5327      1.00000
      4      -2.5009      1.00000
      5      -1.3094      1.00000
      6      -0.9072      1.00000
      7       0.7090      1.00000
      8       1.4458      1.00000
      9       3.3798      0.49393
     10       3.5287      0.02540
     11       5.7278     -0.00000
     12       6.0595     -0.00000
     13       8.3817     -0.00000
     14       8.8752      0.00000
     15      10.3430      0.00000
     16      10.5771      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3572      1.00000
      2      -3.3448      1.00000
      3      -2.5327      1.00000
      4      -2.5009      1.00000
      5      -1.3094      1.00000
      6      -0.9072      1.00000
      7       0.7090      1.00000
      8       1.4458      1.00000
      9       3.3798      0.49392
     10       3.5287      0.02540
     11       5.7278     -0.00000
     12       6.0595     -0.00000
     13       8.3817     -0.00000
     14       8.8752      0.00000
     15      10.2921      0.00000
     16      10.5733      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3697      1.00000
      2      -7.5435      1.00000
      3      -6.0857      1.00000
      4      -4.1517      1.00000
      5      -1.7547      1.00000
      6       0.9620      1.00000
      7       3.9537     -0.00019
      8       6.0374     -0.00000
      9       6.4969     -0.00000
     10       7.1871     -0.00000
     11       7.3457     -0.00000
     12       7.4059     -0.00000
     13       7.5874     -0.00000
     14       8.3580     -0.00000
     15       8.7415     -0.00000
     16      10.0713      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3697      1.00000
      2      -7.5435      1.00000
      3      -6.0857      1.00000
      4      -4.1517      1.00000
      5      -1.7547      1.00000
      6       0.9620      1.00000
      7       3.9537     -0.00019
      8       6.0374     -0.00000
      9       6.4969     -0.00000
     10       7.1871     -0.00000
     11       7.3457     -0.00000
     12       7.4059     -0.00000
     13       7.5874     -0.00000
     14       8.3580     -0.00000
     15       8.7415     -0.00000
     16      10.0718      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3697      1.00000
      2      -7.5435      1.00000
      3      -6.0857      1.00000
      4      -4.1517      1.00000
      5      -1.7547      1.00000
      6       0.9620      1.00000
      7       3.9537     -0.00019
      8       6.0374     -0.00000
      9       6.4969     -0.00000
     10       7.1871     -0.00000
     11       7.3457     -0.00000
     12       7.4059     -0.00000
     13       7.5874     -0.00000
     14       8.3580     -0.00000
     15       8.7415     -0.00000
     16      10.0741      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0163      1.00000
      2      -4.1869      1.00000
      3      -2.7397      1.00000
      4      -0.8328      1.00000
      5      -0.0202      1.00000
      6       0.6672      1.00000
      7       1.6855      1.00000
      8       2.5589      1.00000
      9       4.1224     -0.00000
     10       4.3430     -0.00000
     11       4.9300     -0.00000
     12       5.6991     -0.00000
     13       6.6079     -0.00000
     14       7.3809     -0.00000
     15       7.5072     -0.00000
     16       8.8929      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0163      1.00000
      2      -4.1869      1.00000
      3      -2.7397      1.00000
      4      -0.8328      1.00000
      5      -0.0202      1.00000
      6       0.6672      1.00000
      7       1.6855      1.00000
      8       2.5589      1.00000
      9       4.1224     -0.00000
     10       4.3430     -0.00000
     11       4.9300     -0.00000
     12       5.6991     -0.00000
     13       6.6079     -0.00000
     14       7.3809     -0.00000
     15       7.5072     -0.00000
     16       8.8934      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0163      1.00000
      2      -4.1869      1.00000
      3      -2.7397      1.00000
      4      -0.8328      1.00000
      5      -0.0202      1.00000
      6       0.6672      1.00000
      7       1.6855      1.00000
      8       2.5589      1.00000
      9       4.1224     -0.00000
     10       4.3430     -0.00000
     11       4.9300     -0.00000
     12       5.6991     -0.00000
     13       6.6079     -0.00000
     14       7.3809     -0.00000
     15       7.5072     -0.00000
     16       8.9340      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0163      1.00000
      2      -4.1869      1.00000
      3      -2.7397      1.00000
      4      -0.8328      1.00000
      5      -0.0202      1.00000
      6       0.6672      1.00000
      7       1.6855      1.00000
      8       2.5589      1.00000
      9       4.1224     -0.00000
     10       4.3430     -0.00000
     11       4.9300     -0.00000
     12       5.6991     -0.00000
     13       6.6079     -0.00000
     14       7.3809     -0.00000
     15       7.5072     -0.00000
     16       8.8639      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0163      1.00000
      2      -4.1869      1.00000
      3      -2.7397      1.00000
      4      -0.8328      1.00000
      5      -0.0202      1.00000
      6       0.6672      1.00000
      7       1.6855      1.00000
      8       2.5589      1.00000
      9       4.1224     -0.00000
     10       4.3430     -0.00000
     11       4.9300     -0.00000
     12       5.6991     -0.00000
     13       6.6079     -0.00000
     14       7.3809     -0.00000
     15       7.5072     -0.00000
     16       8.9318      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0163      1.00000
      2      -4.1869      1.00000
      3      -2.7397      1.00000
      4      -0.8328      1.00000
      5      -0.0202      1.00000
      6       0.6672      1.00000
      7       1.6855      1.00000
      8       2.5589      1.00000
      9       4.1224     -0.00000
     10       4.3430     -0.00000
     11       4.9300     -0.00000
     12       5.6991     -0.00000
     13       6.6079     -0.00000
     14       7.3809     -0.00000
     15       7.5072     -0.00000
     16       8.9378      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8149      1.00000
      2      -0.8117      1.00000
      3      -0.7796      1.00000
      4      -0.0465      1.00000
      5      -0.0144      1.00000
      6      -0.0110      1.00000
      7       1.0706      1.00000
      8       1.0749      1.00000
      9       1.7694      1.00000
     10       2.7280      1.00002
     11       4.1589     -0.00000
     12       4.1643     -0.00000
     13       5.9819     -0.00000
     14       5.9929     -0.00000
     15       6.0075     -0.00000
     16       8.0766     -0.00000
 Fermi energy:         3.3792366552

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8733      1.00000
      2     -10.0533      1.00000
      3      -8.6026      1.00000
      4      -6.7032      1.00000
      5      -4.3311      1.00000
      6      -1.5548      1.00000
      7       1.5873      1.00000
      8       4.6623     -0.00000
      9       5.4015     -0.00000
     10       7.9269     -0.00000
     11       7.9967     -0.00000
     12      11.8960      0.00000
     13      12.1902      0.00000
     14      16.0726      0.00000
     15      16.1303      0.00000
     16      16.2441      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0396      1.00000
      2      -9.2176      1.00000
      3      -7.7641      1.00000
      4      -5.8529      1.00000
      5      -3.4666      1.00000
      6      -0.7077      1.00000
      7       2.4351      1.00000
      8       5.3773     -0.00000
      9       6.0948     -0.00000
     10       8.4822     -0.00000
     11       8.6323     -0.00000
     12       9.7191      0.00000
     13      10.2060      0.00000
     14      11.3756      0.00000
     15      12.5109      0.00000
     16      12.8128      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0396      1.00000
      2      -9.2176      1.00000
      3      -7.7641      1.00000
      4      -5.8529      1.00000
      5      -3.4666      1.00000
      6      -0.7077      1.00000
      7       2.4351      1.00000
      8       5.3773     -0.00000
      9       6.0948     -0.00000
     10       8.4822     -0.00000
     11       8.6323     -0.00000
     12       9.7191      0.00000
     13      10.2060      0.00000
     14      11.3756      0.00000
     15      12.5099      0.00000
     16      12.8072      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0396      1.00000
      2      -9.2176      1.00000
      3      -7.7641      1.00000
      4      -5.8529      1.00000
      5      -3.4666      1.00000
      6      -0.7077      1.00000
      7       2.4351      1.00000
      8       5.3773     -0.00000
      9       6.0948     -0.00000
     10       8.4822     -0.00000
     11       8.6323     -0.00000
     12       9.7191      0.00000
     13      10.2060      0.00000
     14      11.3756      0.00000
     15      12.5113      0.00000
     16      12.8119      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5356      1.00000
      2      -6.7063      1.00000
      3      -5.2463      1.00000
      4      -3.3066      1.00000
      5      -0.9265      1.00000
      6       1.6285      1.00000
      7       2.5278      1.00000
      8       3.4454      0.24068
      9       4.7697     -0.00000
     10       5.1179     -0.00000
     11       6.5842     -0.00000
     12       7.6896     -0.00000
     13       8.2024     -0.00000
     14       8.7096     -0.00000
     15      10.5249      0.00000
     16      10.8465      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5356      1.00000
      2      -6.7063      1.00000
      3      -5.2463      1.00000
      4      -3.3066      1.00000
      5      -0.9265      1.00000
      6       1.6285      1.00000
      7       2.5278      1.00000
      8       3.4454      0.24067
      9       4.7697     -0.00000
     10       5.1179     -0.00000
     11       6.5842     -0.00000
     12       7.6896     -0.00000
     13       8.2024     -0.00000
     14       8.7096     -0.00000
     15      10.5236      0.00000
     16      10.8401      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5356      1.00000
      2      -6.7063      1.00000
      3      -5.2463      1.00000
      4      -3.3066      1.00000
      5      -0.9265      1.00000
      6       1.6285      1.00000
      7       2.5278      1.00000
      8       3.4454      0.24065
      9       4.7697     -0.00000
     10       5.1179     -0.00000
     11       6.5842     -0.00000
     12       7.6896     -0.00000
     13       8.2024     -0.00000
     14       8.7096     -0.00000
     15      10.5252      0.00000
     16      10.8480      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3581      1.00000
      2      -3.3455      1.00000
      3      -2.5341      1.00000
      4      -2.5022      1.00000
      5      -1.3104      1.00000
      6      -0.9078      1.00000
      7       0.7085      1.00000
      8       1.4443      1.00000
      9       3.3774      0.50383
     10       3.5277      0.02682
     11       5.7266     -0.00000
     12       6.0590     -0.00000
     13       8.3807     -0.00000
     14       8.8748      0.00000
     15      10.2937      0.00000
     16      10.5742      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3581      1.00000
      2      -3.3455      1.00000
      3      -2.5341      1.00000
      4      -2.5022      1.00000
      5      -1.3104      1.00000
      6      -0.9078      1.00000
      7       0.7085      1.00000
      8       1.4443      1.00000
      9       3.3774      0.50383
     10       3.5277      0.02682
     11       5.7266     -0.00000
     12       6.0590     -0.00000
     13       8.3807     -0.00000
     14       8.8748      0.00000
     15      10.2914      0.00000
     16      10.5729      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3581      1.00000
      2      -3.3455      1.00000
      3      -2.5341      1.00000
      4      -2.5022      1.00000
      5      -1.3104      1.00000
      6      -0.9078      1.00000
      7       0.7085      1.00000
      8       1.4443      1.00000
      9       3.3774      0.50381
     10       3.5277      0.02682
     11       5.7266     -0.00000
     12       6.0590     -0.00000
     13       8.3807     -0.00000
     14       8.8748      0.00000
     15      10.2913      0.00000
     16      10.5732      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3703      1.00000
      2      -7.5445      1.00000
      3      -6.0864      1.00000
      4      -4.1524      1.00000
      5      -1.7561      1.00000
      6       0.9613      1.00000
      7       3.9530     -0.00019
      8       6.0366     -0.00000
      9       6.4961     -0.00000
     10       7.1860     -0.00000
     11       7.3453     -0.00000
     12       7.4047     -0.00000
     13       7.5872     -0.00000
     14       8.3573     -0.00000
     15       8.7410     -0.00000
     16      10.0787      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3703      1.00000
      2      -7.5445      1.00000
      3      -6.0864      1.00000
      4      -4.1524      1.00000
      5      -1.7561      1.00000
      6       0.9613      1.00000
      7       3.9530     -0.00019
      8       6.0366     -0.00000
      9       6.4962     -0.00000
     10       7.1860     -0.00000
     11       7.3453     -0.00000
     12       7.4048     -0.00000
     13       7.5872     -0.00000
     14       8.3573     -0.00000
     15       8.7410     -0.00000
     16      10.0778      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3703      1.00000
      2      -7.5445      1.00000
      3      -6.0864      1.00000
      4      -4.1524      1.00000
      5      -1.7561      1.00000
      6       0.9613      1.00000
      7       3.9530     -0.00019
      8       6.0366     -0.00000
      9       6.4961     -0.00000
     10       7.1860     -0.00000
     11       7.3453     -0.00000
     12       7.4047     -0.00000
     13       7.5872     -0.00000
     14       8.3573     -0.00000
     15       8.7410     -0.00000
     16      10.0734      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0171      1.00000
      2      -4.1880      1.00000
      3      -2.7405      1.00000
      4      -0.8336      1.00000
      5      -0.0209      1.00000
      6       0.6659      1.00000
      7       1.6844      1.00000
      8       2.5579      1.00000
      9       4.1213     -0.00000
     10       4.3425     -0.00000
     11       4.9293     -0.00000
     12       5.6980     -0.00000
     13       6.6068     -0.00000
     14       7.3801     -0.00000
     15       7.5067     -0.00000
     16       8.8767      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0171      1.00000
      2      -4.1880      1.00000
      3      -2.7405      1.00000
      4      -0.8336      1.00000
      5      -0.0209      1.00000
      6       0.6659      1.00000
      7       1.6844      1.00000
      8       2.5579      1.00000
      9       4.1213     -0.00000
     10       4.3425     -0.00000
     11       4.9293     -0.00000
     12       5.6980     -0.00000
     13       6.6068     -0.00000
     14       7.3801     -0.00000
     15       7.5067     -0.00000
     16       8.8562      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0171      1.00000
      2      -4.1880      1.00000
      3      -2.7405      1.00000
      4      -0.8336      1.00000
      5      -0.0209      1.00000
      6       0.6659      1.00000
      7       1.6844      1.00000
      8       2.5579      1.00000
      9       4.1213     -0.00000
     10       4.3425     -0.00000
     11       4.9293     -0.00000
     12       5.6980     -0.00000
     13       6.6068     -0.00000
     14       7.3801     -0.00000
     15       7.5067     -0.00000
     16       8.8787      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0171      1.00000
      2      -4.1880      1.00000
      3      -2.7405      1.00000
      4      -0.8336      1.00000
      5      -0.0209      1.00000
      6       0.6659      1.00000
      7       1.6844      1.00000
      8       2.5579      1.00000
      9       4.1213     -0.00000
     10       4.3425     -0.00000
     11       4.9293     -0.00000
     12       5.6980     -0.00000
     13       6.6068     -0.00000
     14       7.3801     -0.00000
     15       7.5067     -0.00000
     16       8.9113      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0171      1.00000
      2      -4.1880      1.00000
      3      -2.7405      1.00000
      4      -0.8336      1.00000
      5      -0.0209      1.00000
      6       0.6659      1.00000
      7       1.6844      1.00000
      8       2.5579      1.00000
      9       4.1214     -0.00000
     10       4.3425     -0.00000
     11       4.9293     -0.00000
     12       5.6980     -0.00000
     13       6.6068     -0.00000
     14       7.3801     -0.00000
     15       7.5067     -0.00000
     16       8.8647      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0171      1.00000
      2      -4.1880      1.00000
      3      -2.7405      1.00000
      4      -0.8336      1.00000
      5      -0.0209      1.00000
      6       0.6659      1.00000
      7       1.6844      1.00000
      8       2.5579      1.00000
      9       4.1213     -0.00000
     10       4.3425     -0.00000
     11       4.9293     -0.00000
     12       5.6980     -0.00000
     13       6.6068     -0.00000
     14       7.3801     -0.00000
     15       7.5067     -0.00000
     16       8.9038      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8157      1.00000
      2      -0.8125      1.00000
      3      -0.7802      1.00000
      4      -0.0473      1.00000
      5      -0.0156      1.00000
      6      -0.0122      1.00000
      7       1.0698      1.00000
      8       1.0741      1.00000
      9       1.7691      1.00000
     10       2.7278      1.00002
     11       4.1579     -0.00000
     12       4.1633     -0.00000
     13       5.9804     -0.00000
     14       5.9915     -0.00000
     15       6.0068     -0.00000
     16       8.0737     -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   5.470   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
 -0.007  -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  15.760
 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   5.470  -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
 -0.007  -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  15.760
 total augmentation occupancy for first ion, spin component:           1
117.163 -62.571  -0.000  -0.066   0.000   0.000  -0.027  -0.000
-62.571  33.417   0.000   0.026  -0.000  -0.000   0.016   0.000
 -0.000   0.000   2.095  -0.000   0.000  -0.325   0.000  -0.000
 -0.066   0.026  -0.000   1.682  -0.000   0.000  -0.259   0.000
  0.000  -0.000   0.000  -0.000   2.095   0.000   0.000  -0.325
  0.000  -0.000  -0.325   0.000   0.000   0.051  -0.000  -0.000
 -0.027   0.016   0.000  -0.259   0.000  -0.000   0.040  -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
 -0.018   0.010   0.000   0.003  -0.000  -0.000  -0.000   0.000
  0.010  -0.005  -0.000  -0.002   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.003  -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
 -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -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     33.7765: real time     34.0143
    FORNL :  cpu time      0.3811: real time      0.3857
    FORCOR:  cpu time      1.9673: real time      1.9781
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.737E-05 0.226E-05 0.182E+03   0.451E-13 0.269E-13 -.181E+03   -.781E-05 0.438E-06 -.132E+01
   -.320E-05 0.485E-05 0.891E+02   -.529E-14 0.368E-15 -.900E+02   0.763E-05 -.588E-05 0.892E+00
   0.794E-05 -.102E-05 -.319E+00   -.135E-12 -.786E-13 0.291E+00   -.106E-04 0.260E-05 0.352E-01
   0.300E-04 -.617E-05 -.893E+02   0.135E-12 0.853E-13 0.902E+02   -.290E-04 0.908E-05 -.872E+00
   0.758E-04 -.290E-04 -.182E+03   -.491E-13 -.309E-13 0.181E+03   -.865E-04 0.317E-04 0.127E+01
 -----------------------------------------------------------------------------------------------
   0.124E-03 -.312E-04 -.103E-01   -.971E-14 0.313E-14 0.000E+00   -.126E-03 0.380E-04 0.587E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000      0.000001     -0.073208
      0.00000      0.00000      2.31742         0.000005     -0.000003      0.007371
      1.42873      0.82488      4.66900        -0.000001     -0.000000      0.007051
      2.85746      1.64976      7.02741         0.000004      0.000002      0.018631
      0.00000      0.00000      9.35682        -0.000008      0.000001      0.040155
 -----------------------------------------------------------------------------------
    total drift:                               -0.000006      0.000009     -0.004511


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.14653129 eV

  energy  without entropy=      -14.13553656  energy(sigma->0) =      -14.14286638
 
 d Force = 0.3703427E-03[ 0.336E-03, 0.404E-03]  d Energy = 0.3653210E-03 0.502E-05
 d Force = 0.9680376E+00[ 0.967E+00, 0.969E+00]  d Ewald  = 0.9680377E+00-0.743E-07


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


    POTLOK:  cpu time      1.9706: real time      1.9813


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.996E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.8770
 eigenvalue spectrum of G is  4.8770


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


    WAVPRE:  cpu time      1.2474: real time      1.3019
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0341: real time      0.0342
    POTLOK:  cpu time      1.9701: real time      1.9812
    EDDIAG:  cpu time     40.5299: real time     40.8585
    CHARGE:  cpu time      0.1136: real time      0.1147
 writing wavefunctions
     LOOP+:  cpu time    553.0461: real time    557.6601


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


    POTLOK:  cpu time      0.7241: real time      0.7296
    SETDIJ:  cpu time      1.2475: real time      1.2529
    TRIAL :  cpu time     41.2055: real time     41.5319
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1150: real time      0.1162
    --------------------------------------------
      LOOP:  cpu time     43.2964: real time     43.6355

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2191661E-03  (-0.2217717E-03)
 number of electron      15.0000000 magnetization      -0.0020093
 augmentation part       -0.0026471 magnetization       0.0000036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.38503879
  -Hartree energ DENC   =      -695.54243805
  -exchange      EXHF   =        33.32916236
  -V(xc)+E(xc)   XCENC  =       -83.55077436
  PAW double counting   =    103621.49978322  -103520.55018826
  entropy T*S    EENTRO =        -0.01080592
  eigenvalues    EBANDS =       -35.28744139
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14630608 eV

  energy without entropy =      -14.13550016  energy(sigma->0) =      -14.14270411
  exchange ACFDT corr.  =        -0.01090864  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7242: real time      0.7296
    SETDIJ:  cpu time      1.2466: real time      1.2518
    TRIAL :  cpu time     40.6928: real time     41.0186
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1149: real time      0.1160
    --------------------------------------------
      LOOP:  cpu time     42.7802: real time     43.1176

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1823641E-03  (-0.1892823E-03)
 number of electron      15.0000000 magnetization      -0.0020139
 augmentation part       -0.0026486 magnetization       0.0000039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.38503879
  -Hartree energ DENC   =      -695.40688886
  -exchange      EXHF   =        33.32814553
  -V(xc)+E(xc)   XCENC  =       -83.55115739
  PAW double counting   =    103623.15382344  -103522.20422973
  entropy T*S    EENTRO =        -0.01077949
  eigenvalues    EBANDS =       -35.42179855
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14648844 eV

  energy without entropy =      -14.13570895  energy(sigma->0) =      -14.14289528
  exchange ACFDT corr.  =        -0.01087825  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7294
    SETDIJ:  cpu time      1.2463: real time      1.2515
    TRIAL :  cpu time     40.5395: real time     40.8674
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1149: real time      0.1161
    --------------------------------------------
      LOOP:  cpu time     42.6263: real time     42.9661

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1419786E-03  (-0.1003759E-03)
 number of electron      15.0000000 magnetization      -0.0020215
 augmentation part       -0.0026525 magnetization       0.0000041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.38503879
  -Hartree energ DENC   =      -695.31121227
  -exchange      EXHF   =        33.32719159
  -V(xc)+E(xc)   XCENC  =       -83.55151703
  PAW double counting   =    103625.78010693  -103524.83056940
  entropy T*S    EENTRO =        -0.01076349
  eigenvalues    EBANDS =       -35.51627378
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14663042 eV

  energy without entropy =      -14.13586693  energy(sigma->0) =      -14.14304259
  exchange ACFDT corr.  =        -0.01084817  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7233: real time      0.7287
    SETDIJ:  cpu time      1.2468: real time      1.2519
    TRIAL :  cpu time     40.9948: real time     41.3164
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1151: real time      0.1162
    --------------------------------------------
      LOOP:  cpu time     43.0818: real time     43.4150

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7391605E-04  (-0.5270277E-04)
 number of electron      15.0000000 magnetization      -0.0020311
 augmentation part       -0.0026574 magnetization       0.0000042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.38503879
  -Hartree energ DENC   =      -695.30559774
  -exchange      EXHF   =        33.32682386
  -V(xc)+E(xc)   XCENC  =       -83.55166635
  PAW double counting   =    103628.07039886  -103527.12088090
  entropy T*S    EENTRO =        -0.01075371
  eigenvalues    EBANDS =       -35.52144162
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14670434 eV

  energy without entropy =      -14.13595062  energy(sigma->0) =      -14.14311977
  exchange ACFDT corr.  =        -0.01083005  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7238: real time      0.7291
    SETDIJ:  cpu time      1.2471: real time      1.2523
    TRIAL :  cpu time     41.0776: real time     41.3993
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1146: real time      0.1157
    --------------------------------------------
      LOOP:  cpu time     43.1649: real time     43.4982

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3951132E-04  (-0.2853249E-04)
 number of electron      15.0000000 magnetization      -0.0020417
 augmentation part       -0.0026614 magnetization       0.0000041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.38503879
  -Hartree energ DENC   =      -695.33565225
  -exchange      EXHF   =        33.32691755
  -V(xc)+E(xc)   XCENC  =       -83.55165457
  PAW double counting   =    103630.76611315  -103529.81664403
  entropy T*S    EENTRO =        -0.01074434
  eigenvalues    EBANDS =       -35.49149302
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14674385 eV

  energy without entropy =      -14.13599951  energy(sigma->0) =      -14.14316240
  exchange ACFDT corr.  =        -0.01081936  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7232: real time      0.7286
    SETDIJ:  cpu time      1.2463: real time      1.2516
    TRIAL :  cpu time     40.5078: real time     40.8251
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1146: real time      0.1157
    --------------------------------------------
      LOOP:  cpu time     42.5937: real time     42.9228

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2158551E-04  (-0.1459914E-04)
 number of electron      15.0000000 magnetization      -0.0020526
 augmentation part       -0.0026638 magnetization       0.0000040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.38503879
  -Hartree energ DENC   =      -695.35286730
  -exchange      EXHF   =        33.32716150
  -V(xc)+E(xc)   XCENC  =       -83.55158919
  PAW double counting   =    103634.65905882  -103533.70964199
  entropy T*S    EENTRO =        -0.01073388
  eigenvalues    EBANDS =       -35.47456597
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14676543 eV

  energy without entropy =      -14.13603155  energy(sigma->0) =      -14.14318747
  exchange ACFDT corr.  =        -0.01080948  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7281
    SETDIJ:  cpu time      1.2490: real time      1.2543
    TRIAL :  cpu time     40.9948: real time     41.3216
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1149: real time      0.1161
    --------------------------------------------
      LOOP:  cpu time     43.0838: real time     43.4224

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1103757E-04  (-0.7792643E-05)
 number of electron      15.0000000 magnetization      -0.0020635
 augmentation part       -0.0026645 magnetization       0.0000040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.38503879
  -Hartree energ DENC   =      -695.35536499
  -exchange      EXHF   =        33.32737525
  -V(xc)+E(xc)   XCENC  =       -83.55153154
  PAW double counting   =    103639.43838292  -103538.48901613
  entropy T*S    EENTRO =        -0.01072319
  eigenvalues    EBANDS =       -35.47231113
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14677647 eV

  energy without entropy =      -14.13605328  energy(sigma->0) =      -14.14320207
  exchange ACFDT corr.  =        -0.01079844  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7291
    SETDIJ:  cpu time      1.2454: real time      1.2507
    TRIAL :  cpu time     40.6217: real time     40.9390
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.7691: real time     41.0918
    CHARGE:  cpu time      0.1142: real time      0.1153
    --------------------------------------------
      LOOP:  cpu time     83.4760: real time     84.1278

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6257673E-05  (-0.5130202E-05)
 number of electron      15.0000000 magnetization      -0.0020743
 augmentation part       -0.0026638 magnetization       0.0000040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.38503879
  -Hartree energ DENC   =      -695.35793954
  -exchange      EXHF   =        33.32757074
  -V(xc)+E(xc)   XCENC  =       -83.55149663
  PAW double counting   =    103644.78452583  -103543.83515241
  entropy T*S    EENTRO =        -0.01071265
  eigenvalues    EBANDS =       -35.46993293
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14678273 eV

  energy without entropy =      -14.13607007  energy(sigma->0) =      -14.14321184
  exchange ACFDT corr.  =        -0.01078700  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9956


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7814       2 -69.8658       3 -69.6601       4 -69.8700       5 -69.7909
 
 
 
 E-fermi :   3.3809     XC(G=0):  -5.1170     alpha+bet : -8.9779

 Fermi energy:         3.3808892275

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8716      1.00000
      2     -10.0482      1.00000
      3      -8.5996      1.00000
      4      -6.7044      1.00000
      5      -4.3329      1.00000
      6      -1.5550      1.00000
      7       1.5854      1.00000
      8       4.6587     -0.00000
      9       5.4009     -0.00000
     10       7.9271     -0.00000
     11       7.9945     -0.00000
     12      11.8948      0.00000
     13      12.1895      0.00000
     14      16.0833      0.00000
     15      16.1144      0.00000
     16      16.1481      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0378      1.00000
      2      -9.2124      1.00000
      3      -7.7610      1.00000
      4      -5.8541      1.00000
      5      -3.4685      1.00000
      6      -0.7079      1.00000
      7       2.4333      1.00000
      8       5.3741     -0.00000
      9       6.0942     -0.00000
     10       8.4822     -0.00000
     11       8.6313     -0.00000
     12       9.7205      0.00000
     13      10.2121      0.00000
     14      11.3789      0.00000
     15      12.5080      0.00000
     16      12.7809      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0378      1.00000
      2      -9.2124      1.00000
      3      -7.7610      1.00000
      4      -5.8541      1.00000
      5      -3.4685      1.00000
      6      -0.7079      1.00000
      7       2.4333      1.00000
      8       5.3741     -0.00000
      9       6.0942     -0.00000
     10       8.4822     -0.00000
     11       8.6313     -0.00000
     12       9.7205      0.00000
     13      10.2121      0.00000
     14      11.3789      0.00000
     15      12.5774      0.00000
     16      12.8285      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0378      1.00000
      2      -9.2124      1.00000
      3      -7.7610      1.00000
      4      -5.8541      1.00000
      5      -3.4685      1.00000
      6      -0.7079      1.00000
      7       2.4333      1.00000
      8       5.3741     -0.00000
      9       6.0942     -0.00000
     10       8.4822     -0.00000
     11       8.6313     -0.00000
     12       9.7205      0.00000
     13      10.2121      0.00000
     14      11.3789      0.00000
     15      12.5088      0.00000
     16      12.7981      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5335      1.00000
      2      -6.7007      1.00000
      3      -5.2431      1.00000
      4      -3.3079      1.00000
      5      -0.9287      1.00000
      6       1.6285      1.00000
      7       2.5305      1.00000
      8       3.4536      0.21649
      9       4.7738     -0.00000
     10       5.1159     -0.00000
     11       6.5833     -0.00000
     12       7.6861     -0.00000
     13       8.2019     -0.00000
     14       8.7077     -0.00000
     15      10.5238      0.00000
     16      10.8439      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5335      1.00000
      2      -6.7007      1.00000
      3      -5.2431      1.00000
      4      -3.3079      1.00000
      5      -0.9287      1.00000
      6       1.6285      1.00000
      7       2.5305      1.00000
      8       3.4536      0.21652
      9       4.7738     -0.00000
     10       5.1159     -0.00000
     11       6.5833     -0.00000
     12       7.6861     -0.00000
     13       8.2019     -0.00000
     14       8.7077     -0.00000
     15      10.5228      0.00000
     16      10.8374      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5335      1.00000
      2      -6.7007      1.00000
      3      -5.2431      1.00000
      4      -3.3079      1.00000
      5      -0.9287      1.00000
      6       1.6285      1.00000
      7       2.5305      1.00000
      8       3.4536      0.21651
      9       4.7738     -0.00000
     10       5.1159     -0.00000
     11       6.5833     -0.00000
     12       7.6861     -0.00000
     13       8.2019     -0.00000
     14       8.7077     -0.00000
     15      10.5248      0.00000
     16      10.8463      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3553      1.00000
      2      -3.3431      1.00000
      3      -2.5268      1.00000
      4      -2.4958      1.00000
      5      -1.3069      1.00000
      6      -0.9043      1.00000
      7       0.7075      1.00000
      8       1.4430      1.00000
      9       3.3741      0.52348
     10       3.5255      0.03145
     11       5.7258     -0.00000
     12       6.0583     -0.00000
     13       8.3783     -0.00000
     14       8.8730      0.00000
     15      10.2957      0.00000
     16      10.5726      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3553      1.00000
      2      -3.3431      1.00000
      3      -2.5268      1.00000
      4      -2.4958      1.00000
      5      -1.3069      1.00000
      6      -0.9043      1.00000
      7       0.7075      1.00000
      8       1.4430      1.00000
      9       3.3741      0.52351
     10       3.5255      0.03145
     11       5.7258     -0.00000
     12       6.0583     -0.00000
     13       8.3783     -0.00000
     14       8.8730      0.00000
     15      10.3261      0.00000
     16      10.5745      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3553      1.00000
      2      -3.3431      1.00000
      3      -2.5268      1.00000
      4      -2.4958      1.00000
      5      -1.3069      1.00000
      6      -0.9043      1.00000
      7       0.7075      1.00000
      8       1.4430      1.00000
      9       3.3741      0.52349
     10       3.5255      0.03145
     11       5.7258     -0.00000
     12       6.0583     -0.00000
     13       8.3783     -0.00000
     14       8.8730      0.00000
     15      10.2930      0.00000
     16      10.5719      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3684      1.00000
      2      -7.5391      1.00000
      3      -6.0833      1.00000
      4      -4.1537      1.00000
      5      -1.7582      1.00000
      6       0.9610      1.00000
      7       3.9515     -0.00021
      8       6.0384     -0.00000
      9       6.4987     -0.00000
     10       7.1918     -0.00000
     11       7.3430     -0.00000
     12       7.4113     -0.00000
     13       7.5870     -0.00000
     14       8.3610     -0.00000
     15       8.7435     -0.00000
     16      10.0714      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3684      1.00000
      2      -7.5391      1.00000
      3      -6.0833      1.00000
      4      -4.1537      1.00000
      5      -1.7582      1.00000
      6       0.9610      1.00000
      7       3.9515     -0.00021
      8       6.0384     -0.00000
      9       6.4987     -0.00000
     10       7.1918     -0.00000
     11       7.3430     -0.00000
     12       7.4113     -0.00000
     13       7.5870     -0.00000
     14       8.3610     -0.00000
     15       8.7434     -0.00000
     16      10.0714      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3684      1.00000
      2      -7.5391      1.00000
      3      -6.0833      1.00000
      4      -4.1537      1.00000
      5      -1.7582      1.00000
      6       0.9610      1.00000
      7       3.9515     -0.00021
      8       6.0384     -0.00000
      9       6.4987     -0.00000
     10       7.1918     -0.00000
     11       7.3430     -0.00000
     12       7.4113     -0.00000
     13       7.5870     -0.00000
     14       8.3610     -0.00000
     15       8.7435     -0.00000
     16      10.0730      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0149      1.00000
      2      -4.1820      1.00000
      3      -2.7371      1.00000
      4      -0.8344      1.00000
      5      -0.0188      1.00000
      6       0.6713      1.00000
      7       1.6847      1.00000
      8       2.5605      1.00000
      9       4.1218     -0.00000
     10       4.3414     -0.00000
     11       4.9309     -0.00000
     12       5.7021     -0.00000
     13       6.6074     -0.00000
     14       7.3815     -0.00000
     15       7.5043     -0.00000
     16       8.8894      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0149      1.00000
      2      -4.1820      1.00000
      3      -2.7371      1.00000
      4      -0.8344      1.00000
      5      -0.0188      1.00000
      6       0.6713      1.00000
      7       1.6847      1.00000
      8       2.5605      1.00000
      9       4.1218     -0.00000
     10       4.3414     -0.00000
     11       4.9309     -0.00000
     12       5.7021     -0.00000
     13       6.6074     -0.00000
     14       7.3815     -0.00000
     15       7.5043     -0.00000
     16       8.8897      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0149      1.00000
      2      -4.1820      1.00000
      3      -2.7371      1.00000
      4      -0.8344      1.00000
      5      -0.0188      1.00000
      6       0.6713      1.00000
      7       1.6847      1.00000
      8       2.5605      1.00000
      9       4.1218     -0.00000
     10       4.3414     -0.00000
     11       4.9309     -0.00000
     12       5.7021     -0.00000
     13       6.6074     -0.00000
     14       7.3815     -0.00000
     15       7.5043     -0.00000
     16       8.9316      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0149      1.00000
      2      -4.1820      1.00000
      3      -2.7371      1.00000
      4      -0.8344      1.00000
      5      -0.0188      1.00000
      6       0.6713      1.00000
      7       1.6847      1.00000
      8       2.5605      1.00000
      9       4.1218     -0.00000
     10       4.3414     -0.00000
     11       4.9309     -0.00000
     12       5.7021     -0.00000
     13       6.6074     -0.00000
     14       7.3815     -0.00000
     15       7.5043     -0.00000
     16       8.8616      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0149      1.00000
      2      -4.1820      1.00000
      3      -2.7371      1.00000
      4      -0.8344      1.00000
      5      -0.0188      1.00000
      6       0.6713      1.00000
      7       1.6847      1.00000
      8       2.5605      1.00000
      9       4.1218     -0.00000
     10       4.3414     -0.00000
     11       4.9309     -0.00000
     12       5.7021     -0.00000
     13       6.6074     -0.00000
     14       7.3815     -0.00000
     15       7.5043     -0.00000
     16       8.9297      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0149      1.00000
      2      -4.1820      1.00000
      3      -2.7371      1.00000
      4      -0.8344      1.00000
      5      -0.0188      1.00000
      6       0.6713      1.00000
      7       1.6847      1.00000
      8       2.5605      1.00000
      9       4.1218     -0.00000
     10       4.3414     -0.00000
     11       4.9309     -0.00000
     12       5.7021     -0.00000
     13       6.6074     -0.00000
     14       7.3815     -0.00000
     15       7.5043     -0.00000
     16       8.9360      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8141      1.00000
      2      -0.8091      1.00000
      3      -0.7786      1.00000
      4      -0.0427      1.00000
      5      -0.0101      1.00000
      6      -0.0043      1.00000
      7       1.0714      1.00000
      8       1.0796      1.00000
      9       1.7717      1.00000
     10       2.7269      1.00002
     11       4.1592     -0.00000
     12       4.1597     -0.00000
     13       5.9784     -0.00000
     14       5.9896     -0.00000
     15       6.0051     -0.00000
     16       8.0748     -0.00000
 Fermi energy:         3.3808892275

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8722      1.00000
      2     -10.0491      1.00000
      3      -8.6003      1.00000
      4      -6.7051      1.00000
      5      -4.3342      1.00000
      6      -1.5557      1.00000
      7       1.5848      1.00000
      8       4.6582     -0.00000
      9       5.4008     -0.00000
     10       7.9268     -0.00000
     11       7.9941     -0.00000
     12      11.8945      0.00000
     13      12.1892      0.00000
     14      16.0744      0.00000
     15      16.1183      0.00000
     16      16.2080      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0385      1.00000
      2      -9.2135      1.00000
      3      -7.7617      1.00000
      4      -5.8549      1.00000
      5      -3.4698      1.00000
      6      -0.7086      1.00000
      7       2.4326      1.00000
      8       5.3735     -0.00000
      9       6.0941     -0.00000
     10       8.4819     -0.00000
     11       8.6310     -0.00000
     12       9.7198      0.00000
     13      10.2110      0.00000
     14      11.3783      0.00000
     15      12.5091      0.00000
     16      12.8092      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0385      1.00000
      2      -9.2135      1.00000
      3      -7.7617      1.00000
      4      -5.8549      1.00000
      5      -3.4698      1.00000
      6      -0.7086      1.00000
      7       2.4326      1.00000
      8       5.3735     -0.00000
      9       6.0941     -0.00000
     10       8.4819     -0.00000
     11       8.6310     -0.00000
     12       9.7198      0.00000
     13      10.2110      0.00000
     14      11.3783      0.00000
     15      12.5081      0.00000
     16      12.8040      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0385      1.00000
      2      -9.2135      1.00000
      3      -7.7617      1.00000
      4      -5.8549      1.00000
      5      -3.4698      1.00000
      6      -0.7086      1.00000
      7       2.4326      1.00000
      8       5.3735     -0.00000
      9       6.0941     -0.00000
     10       8.4819     -0.00000
     11       8.6310     -0.00000
     12       9.7198      0.00000
     13      10.2110      0.00000
     14      11.3783      0.00000
     15      12.5094      0.00000
     16      12.8080      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5343      1.00000
      2      -6.7018      1.00000
      3      -5.2439      1.00000
      4      -3.3087      1.00000
      5      -0.9303      1.00000
      6       1.6277      1.00000
      7       2.5295      1.00000
      8       3.4518      0.22263
      9       4.7727     -0.00000
     10       5.1153     -0.00000
     11       6.5824     -0.00000
     12       7.6856     -0.00000
     13       8.2017     -0.00000
     14       8.7064     -0.00000
     15      10.5239      0.00000
     16      10.8436      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5343      1.00000
      2      -6.7018      1.00000
      3      -5.2439      1.00000
      4      -3.3087      1.00000
      5      -0.9303      1.00000
      6       1.6277      1.00000
      7       2.5295      1.00000
      8       3.4518      0.22262
      9       4.7727     -0.00000
     10       5.1153     -0.00000
     11       6.5824     -0.00000
     12       7.6856     -0.00000
     13       8.2017     -0.00000
     14       8.7064     -0.00000
     15      10.5228      0.00000
     16      10.8378      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5343      1.00000
      2      -6.7018      1.00000
      3      -5.2439      1.00000
      4      -3.3087      1.00000
      5      -0.9303      1.00000
      6       1.6277      1.00000
      7       2.5295      1.00000
      8       3.4518      0.22259
      9       4.7727     -0.00000
     10       5.1153     -0.00000
     11       6.5824     -0.00000
     12       7.6856     -0.00000
     13       8.2017     -0.00000
     14       8.7064     -0.00000
     15      10.5242      0.00000
     16      10.8449      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3563      1.00000
      2      -3.3439      1.00000
      3      -2.5284      1.00000
      4      -2.4970      1.00000
      5      -1.3079      1.00000
      6      -0.9050      1.00000
      7       0.7070      1.00000
      8       1.4414      1.00000
      9       3.3713      0.53450
     10       3.5244      0.03313
     11       5.7245     -0.00000
     12       6.0577     -0.00000
     13       8.3772     -0.00000
     14       8.8726      0.00000
     15      10.2937      0.00000
     16      10.5722      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3563      1.00000
      2      -3.3439      1.00000
      3      -2.5284      1.00000
      4      -2.4970      1.00000
      5      -1.3079      1.00000
      6      -0.9050      1.00000
      7       0.7070      1.00000
      8       1.4414      1.00000
      9       3.3713      0.53451
     10       3.5244      0.03313
     11       5.7245     -0.00000
     12       6.0577     -0.00000
     13       8.3772     -0.00000
     14       8.8726      0.00000
     15      10.2923      0.00000
     16      10.5714      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3563      1.00000
      2      -3.3439      1.00000
      3      -2.5284      1.00000
      4      -2.4970      1.00000
      5      -1.3079      1.00000
      6      -0.9050      1.00000
      7       0.7070      1.00000
      8       1.4414      1.00000
      9       3.3713      0.53448
     10       3.5244      0.03313
     11       5.7245     -0.00000
     12       6.0577     -0.00000
     13       8.3772     -0.00000
     14       8.8726      0.00000
     15      10.2923      0.00000
     16      10.5716      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3691      1.00000
      2      -7.5401      1.00000
      3      -6.0840      1.00000
      4      -4.1545      1.00000
      5      -1.7596      1.00000
      6       0.9602      1.00000
      7       3.9508     -0.00021
      8       6.0375     -0.00000
      9       6.4979     -0.00000
     10       7.1906     -0.00000
     11       7.3425     -0.00000
     12       7.4101     -0.00000
     13       7.5868     -0.00000
     14       8.3602     -0.00000
     15       8.7429     -0.00000
     16      10.0759      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3691      1.00000
      2      -7.5401      1.00000
      3      -6.0840      1.00000
      4      -4.1545      1.00000
      5      -1.7596      1.00000
      6       0.9602      1.00000
      7       3.9508     -0.00021
      8       6.0375     -0.00000
      9       6.4979     -0.00000
     10       7.1906     -0.00000
     11       7.3425     -0.00000
     12       7.4101     -0.00000
     13       7.5868     -0.00000
     14       8.3602     -0.00000
     15       8.7429     -0.00000
     16      10.0750      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3691      1.00000
      2      -7.5401      1.00000
      3      -6.0840      1.00000
      4      -4.1545      1.00000
      5      -1.7596      1.00000
      6       0.9602      1.00000
      7       3.9508     -0.00021
      8       6.0375     -0.00000
      9       6.4979     -0.00000
     10       7.1906     -0.00000
     11       7.3425     -0.00000
     12       7.4101     -0.00000
     13       7.5868     -0.00000
     14       8.3602     -0.00000
     15       8.7429     -0.00000
     16      10.0726      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0157      1.00000
      2      -4.1832      1.00000
      3      -2.7379      1.00000
      4      -0.8353      1.00000
      5      -0.0196      1.00000
      6       0.6699      1.00000
      7       1.6834      1.00000
      8       2.5594      1.00000
      9       4.1207     -0.00000
     10       4.3408     -0.00000
     11       4.9301     -0.00000
     12       5.7010     -0.00000
     13       6.6062     -0.00000
     14       7.3806     -0.00000
     15       7.5037     -0.00000
     16       8.8737      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0157      1.00000
      2      -4.1832      1.00000
      3      -2.7379      1.00000
      4      -0.8353      1.00000
      5      -0.0196      1.00000
      6       0.6699      1.00000
      7       1.6834      1.00000
      8       2.5594      1.00000
      9       4.1207     -0.00000
     10       4.3408     -0.00000
     11       4.9301     -0.00000
     12       5.7010     -0.00000
     13       6.6062     -0.00000
     14       7.3806     -0.00000
     15       7.5037     -0.00000
     16       8.8540      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0157      1.00000
      2      -4.1832      1.00000
      3      -2.7379      1.00000
      4      -0.8353      1.00000
      5      -0.0196      1.00000
      6       0.6699      1.00000
      7       1.6834      1.00000
      8       2.5594      1.00000
      9       4.1207     -0.00000
     10       4.3408     -0.00000
     11       4.9301     -0.00000
     12       5.7010     -0.00000
     13       6.6062     -0.00000
     14       7.3806     -0.00000
     15       7.5037     -0.00000
     16       8.8755      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0157      1.00000
      2      -4.1832      1.00000
      3      -2.7379      1.00000
      4      -0.8353      1.00000
      5      -0.0196      1.00000
      6       0.6699      1.00000
      7       1.6834      1.00000
      8       2.5594      1.00000
      9       4.1207     -0.00000
     10       4.3408     -0.00000
     11       4.9301     -0.00000
     12       5.7010     -0.00000
     13       6.6062     -0.00000
     14       7.3806     -0.00000
     15       7.5037     -0.00000
     16       8.9085      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0157      1.00000
      2      -4.1832      1.00000
      3      -2.7379      1.00000
      4      -0.8353      1.00000
      5      -0.0196      1.00000
      6       0.6699      1.00000
      7       1.6834      1.00000
      8       2.5594      1.00000
      9       4.1207     -0.00000
     10       4.3408     -0.00000
     11       4.9301     -0.00000
     12       5.7010     -0.00000
     13       6.6062     -0.00000
     14       7.3806     -0.00000
     15       7.5037     -0.00000
     16       8.8620      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0157      1.00000
      2      -4.1832      1.00000
      3      -2.7379      1.00000
      4      -0.8353      1.00000
      5      -0.0196      1.00000
      6       0.6699      1.00000
      7       1.6834      1.00000
      8       2.5594      1.00000
      9       4.1207     -0.00000
     10       4.3408     -0.00000
     11       4.9301     -0.00000
     12       5.7010     -0.00000
     13       6.6062     -0.00000
     14       7.3806     -0.00000
     15       7.5037     -0.00000
     16       8.9004      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8150      1.00000
      2      -0.8099      1.00000
      3      -0.7791      1.00000
      4      -0.0436      1.00000
      5      -0.0113      1.00000
      6      -0.0056      1.00000
      7       1.0706      1.00000
      8       1.0787      1.00000
      9       1.7713      1.00000
     10       2.7267      1.00002
     11       4.1582     -0.00000
     12       4.1587     -0.00000
     13       5.9767     -0.00000
     14       5.9881     -0.00000
     15       6.0044     -0.00000
     16       8.0718     -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   5.470   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
 -0.007  -0.011  -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  13.764   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   5.470  -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
 -0.007  -0.011   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
117.189 -62.584  -0.000  -0.076   0.000   0.000  -0.025  -0.000
-62.584  33.423   0.000   0.031  -0.000  -0.000   0.015   0.000
 -0.000   0.000   2.095   0.000   0.000  -0.325  -0.000  -0.000
 -0.076   0.031   0.000   1.680  -0.000  -0.000  -0.258   0.000
  0.000  -0.000   0.000  -0.000   2.095   0.000  -0.000  -0.325
  0.000  -0.000  -0.325  -0.000   0.000   0.051   0.000  -0.000
 -0.025   0.015  -0.000  -0.258  -0.000   0.000   0.040   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
 -0.018   0.010   0.000   0.003  -0.000  -0.000  -0.000   0.000
  0.010  -0.005  -0.000  -0.002   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.003  -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
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -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     33.7855: real time     34.0228
    FORNL :  cpu time      0.3807: real time      0.3855
    FORCOR:  cpu time      1.9655: real time      1.9762
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.724E-05 -.390E-05 0.182E+03   0.507E-13 0.293E-13 -.181E+03   -.576E-05 0.578E-05 -.131E+01
   -.194E-05 0.112E-04 0.891E+02   -.140E-13 -.483E-14 -.900E+02   0.648E-05 -.121E-04 0.881E+00
   0.962E-05 -.264E-05 -.362E+00   -.127E-12 -.693E-13 0.332E+00   -.123E-04 0.379E-05 0.416E-01
   0.195E-04 0.768E-06 -.893E+02   0.128E-12 0.773E-13 0.902E+02   -.161E-04 0.259E-05 -.866E+00
   0.616E-04 -.329E-04 -.182E+03   -.467E-13 -.293E-13 0.181E+03   -.706E-04 0.373E-04 0.125E+01
 -----------------------------------------------------------------------------------------------
   0.101E-03 -.295E-04 -.114E-01   -.971E-14 0.313E-14 0.568E-13   -.983E-04 0.373E-04 0.642E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000002     -0.000000     -0.075009
      0.00000      0.00000      2.31926         0.000005     -0.000002      0.001230
      1.42873      0.82488      4.67015        -0.000003     -0.000001      0.012122
      2.85746      1.64976      7.02929         0.000004      0.000002      0.024338
      0.00000      0.00000      9.36143        -0.000008      0.000002      0.037318
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000009     -0.005210


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.14678273 eV

  energy  without entropy=      -14.13607007  energy(sigma->0) =      -14.14321184
 
 d Force = 0.2381062E-03[ 0.234E-03, 0.242E-03]  d Energy = 0.2514426E-03-0.133E-04
 d Force = 0.8382854E+00[ 0.838E+00, 0.839E+00]  d Ewald  = 0.8382854E+00-0.125E-07


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


    POTLOK:  cpu time      1.9702: real time      1.9807


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.103E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.5546
 eigenvalue spectrum of G is  1.5546


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


    WAVPRE:  cpu time      0.0060: real time      0.0568
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0341: real time      0.0343
    POTLOK:  cpu time      1.9688: real time      1.9796
    EDDIAG:  cpu time     40.5655: real time     40.8887
    CHARGE:  cpu time      0.1143: real time      0.1154
 writing wavefunctions
     LOOP+:  cpu time    465.1451: real time    468.9929


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


    POTLOK:  cpu time      0.7254: real time      0.7309
    SETDIJ:  cpu time      1.2481: real time      1.2533
    TRIAL :  cpu time     40.9464: real time     41.2677
    CORREC:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.1147: real time      0.1158
    --------------------------------------------
      LOOP:  cpu time     43.0389: real time     43.3727

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2112310E-03  (-0.9837296E-04)
 number of electron      15.0000000 magnetization      -0.0021538
 augmentation part       -0.0026573 magnetization       0.0000041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.68180841
  -Hartree energ DENC   =      -695.54948819
  -exchange      EXHF   =        33.32880752
  -V(xc)+E(xc)   XCENC  =       -83.55108083
  PAW double counting   =    103650.95662325  -103550.00738448
  entropy T*S    EENTRO =        -0.01072104
  eigenvalues    EBANDS =       -35.57652471
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14656524 eV

  energy without entropy =      -14.13584420  energy(sigma->0) =      -14.14299156
  exchange ACFDT corr.  =        -0.01077667  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7288
    SETDIJ:  cpu time      1.2470: real time      1.2521
    TRIAL :  cpu time     40.7208: real time     41.0496
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1140: real time      0.1152
    --------------------------------------------
      LOOP:  cpu time     42.8070: real time     43.1475

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4414296E-04  (-0.6495918E-04)
 number of electron      15.0000000 magnetization      -0.0021650
 augmentation part       -0.0026533 magnetization       0.0000041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.68180841
  -Hartree energ DENC   =      -695.60938576
  -exchange      EXHF   =        33.32929191
  -V(xc)+E(xc)   XCENC  =       -83.55089392
  PAW double counting   =    103653.23809481  -103552.28885252
  entropy T*S    EENTRO =        -0.01073101
  eigenvalues    EBANDS =       -35.51733552
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14660938 eV

  energy without entropy =      -14.13587837  energy(sigma->0) =      -14.14303238
  exchange ACFDT corr.  =        -0.01078899  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7233: real time      0.7288
    SETDIJ:  cpu time      1.2471: real time      1.2523
    TRIAL :  cpu time     40.8142: real time     41.1394
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1146: real time      0.1158
    --------------------------------------------
      LOOP:  cpu time     42.9012: real time     43.2382

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4354138E-04  (-0.2055444E-04)
 number of electron      15.0000000 magnetization      -0.0021771
 augmentation part       -0.0026495 magnetization       0.0000042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.68180841
  -Hartree energ DENC   =      -695.65530960
  -exchange      EXHF   =        33.32975223
  -V(xc)+E(xc)   XCENC  =       -83.55071349
  PAW double counting   =    103656.18860177  -103555.23938289
  entropy T*S    EENTRO =        -0.01073525
  eigenvalues    EBANDS =       -35.47206260
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14665292 eV

  energy without entropy =      -14.13591768  energy(sigma->0) =      -14.14307451
  exchange ACFDT corr.  =        -0.01080062  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7289
    SETDIJ:  cpu time      1.2476: real time      1.2526
    TRIAL :  cpu time     40.6858: real time     41.0103
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1144: real time      0.1156
    --------------------------------------------
      LOOP:  cpu time     42.7731: real time     43.1092

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1212172E-04  (-0.1973440E-04)
 number of electron      15.0000000 magnetization      -0.0021896
 augmentation part       -0.0026458 magnetization       0.0000042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.68180841
  -Hartree energ DENC   =      -695.66546635
  -exchange      EXHF   =        33.32998691
  -V(xc)+E(xc)   XCENC  =       -83.55062108
  PAW double counting   =    103659.26229755  -103558.31305834
  entropy T*S    EENTRO =        -0.01073528
  eigenvalues    EBANDS =       -35.46226114
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14666505 eV

  energy without entropy =      -14.13592976  energy(sigma->0) =      -14.14308662
  exchange ACFDT corr.  =        -0.01080584  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7244: real time      0.7298
    SETDIJ:  cpu time      1.2467: real time      1.2519
    TRIAL :  cpu time     40.7285: real time     41.0539
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1153: real time      0.1164
    --------------------------------------------
      LOOP:  cpu time     42.8166: real time     43.1537

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1041386E-04  (-0.6675188E-05)
 number of electron      15.0000000 magnetization      -0.0022024
 augmentation part       -0.0026425 magnetization       0.0000043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.68180841
  -Hartree energ DENC   =      -695.65833131
  -exchange      EXHF   =        33.33002384
  -V(xc)+E(xc)   XCENC  =       -83.55060596
  PAW double counting   =    103662.42955537  -103561.48029424
  entropy T*S    EENTRO =        -0.01073417
  eigenvalues    EBANDS =       -35.46948053
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14667546 eV

  energy without entropy =      -14.13594129  energy(sigma->0) =      -14.14309740
  exchange ACFDT corr.  =        -0.01080617  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7229: real time      0.7282
    SETDIJ:  cpu time      1.2461: real time      1.2512
    TRIAL :  cpu time     40.7159: real time     41.0424
    CORREC:  cpu time      0.0011: real time      0.0012
    EDDIAG:  cpu time     40.6795: real time     41.0027
    CHARGE:  cpu time      0.1144: real time      0.1155
    --------------------------------------------
      LOOP:  cpu time     83.4805: real time     84.1419

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5157286E-05  (-0.4162036E-05)
 number of electron      15.0000000 magnetization      -0.0022155
 augmentation part       -0.0026398 magnetization       0.0000044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.68180841
  -Hartree energ DENC   =      -695.65238380
  -exchange      EXHF   =        33.32987130
  -V(xc)+E(xc)   XCENC  =       -83.55062750
  PAW double counting   =    103665.39418010  -103564.44491946
  entropy T*S    EENTRO =        -0.01073304
  eigenvalues    EBANDS =       -35.47534690
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14668062 eV

  energy without entropy =      -14.13594757  energy(sigma->0) =      -14.14310294
  exchange ACFDT corr.  =        -0.01080497  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9041


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7784       2 -69.8625       3 -69.6601       4 -69.8722       5 -69.7933
 
 
 
 E-fermi :   3.3791     XC(G=0):  -5.1165     alpha+bet : -8.9779

 Fermi energy:         3.3791367044

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8717      1.00000
      2     -10.0503      1.00000
      3      -8.6006      1.00000
      4      -6.7030      1.00000
      5      -4.3317      1.00000
      6      -1.5544      1.00000
      7       1.5863      1.00000
      8       4.6608     -0.00000
      9       5.4014     -0.00000
     10       7.9272     -0.00000
     11       7.9957     -0.00000
     12      11.8954      0.00000
     13      12.1902      0.00000
     14      16.0824      0.00000
     15      16.1106      0.00000
     16      16.1373      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0380      1.00000
      2      -9.2146      1.00000
      3      -7.7621      1.00000
      4      -5.8527      1.00000
      5      -3.4672      1.00000
      6      -0.7073      1.00000
      7       2.4341      1.00000
      8       5.3760     -0.00000
      9       6.0947     -0.00000
     10       8.4826     -0.00000
     11       8.6320     -0.00000
     12       9.7205      0.00000
     13      10.2100      0.00000
     14      11.3779      0.00000
     15      12.5087      0.00000
     16      12.7815      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0380      1.00000
      2      -9.2146      1.00000
      3      -7.7621      1.00000
      4      -5.8527      1.00000
      5      -3.4672      1.00000
      6      -0.7073      1.00000
      7       2.4341      1.00000
      8       5.3760     -0.00000
      9       6.0947     -0.00000
     10       8.4826     -0.00000
     11       8.6320     -0.00000
     12       9.7205      0.00000
     13      10.2100      0.00000
     14      11.3779      0.00000
     15      12.5674      0.00000
     16      12.8256      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0380      1.00000
      2      -9.2146      1.00000
      3      -7.7621      1.00000
      4      -5.8527      1.00000
      5      -3.4672      1.00000
      6      -0.7073      1.00000
      7       2.4341      1.00000
      8       5.3760     -0.00000
      9       6.0947     -0.00000
     10       8.4826     -0.00000
     11       8.6320     -0.00000
     12       9.7205      0.00000
     13      10.2100      0.00000
     14      11.3779      0.00000
     15      12.5094      0.00000
     16      12.7980      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5338      1.00000
      2      -6.7029      1.00000
      3      -5.2442      1.00000
      4      -3.3064      1.00000
      5      -0.9274      1.00000
      6       1.6289      1.00000
      7       2.5304      1.00000
      8       3.4513      0.21998
      9       4.7726     -0.00000
     10       5.1167     -0.00000
     11       6.5847     -0.00000
     12       7.6881     -0.00000
     13       8.2024     -0.00000
     14       8.7090     -0.00000
     15      10.5241      0.00000
     16      10.8442      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5338      1.00000
      2      -6.7029      1.00000
      3      -5.2442      1.00000
      4      -3.3064      1.00000
      5      -0.9274      1.00000
      6       1.6289      1.00000
      7       2.5304      1.00000
      8       3.4513      0.21998
      9       4.7726     -0.00000
     10       5.1167     -0.00000
     11       6.5847     -0.00000
     12       7.6881     -0.00000
     13       8.2024     -0.00000
     14       8.7090     -0.00000
     15      10.5232      0.00000
     16      10.8382      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5338      1.00000
      2      -6.7029      1.00000
      3      -5.2442      1.00000
      4      -3.3064      1.00000
      5      -0.9274      1.00000
      6       1.6289      1.00000
      7       2.5304      1.00000
      8       3.4513      0.21998
      9       4.7726     -0.00000
     10       5.1167     -0.00000
     11       6.5847     -0.00000
     12       7.6881     -0.00000
     13       8.2024     -0.00000
     14       8.7090     -0.00000
     15      10.5250      0.00000
     16      10.8466      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3557      1.00000
      2      -3.3433      1.00000
      3      -2.5296      1.00000
      4      -2.4978      1.00000
      5      -1.3081      1.00000
      6      -0.9053      1.00000
      7       0.7089      1.00000
      8       1.4445      1.00000
      9       3.3756      0.51867
     10       3.5270      0.02845
     11       5.7266     -0.00000
     12       6.0591     -0.00000
     13       8.3793     -0.00000
     14       8.8739      0.00000
     15      10.2943      0.00000
     16      10.5732      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3557      1.00000
      2      -3.3433      1.00000
      3      -2.5296      1.00000
      4      -2.4978      1.00000
      5      -1.3081      1.00000
      6      -0.9053      1.00000
      7       0.7089      1.00000
      8       1.4445      1.00000
      9       3.3756      0.51867
     10       3.5270      0.02846
     11       5.7266     -0.00000
     12       6.0591     -0.00000
     13       8.3793     -0.00000
     14       8.8739      0.00000
     15      10.3124      0.00000
     16      10.5748      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3557      1.00000
      2      -3.3433      1.00000
      3      -2.5296      1.00000
      4      -2.4978      1.00000
      5      -1.3081      1.00000
      6      -0.9053      1.00000
      7       0.7089      1.00000
      8       1.4445      1.00000
      9       3.3756      0.51868
     10       3.5270      0.02846
     11       5.7266     -0.00000
     12       6.0591     -0.00000
     13       8.3793     -0.00000
     14       8.8739      0.00000
     15      10.2928      0.00000
     16      10.5726      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3686      1.00000
      2      -7.5413      1.00000
      3      -6.0843      1.00000
      4      -4.1523      1.00000
      5      -1.7569      1.00000
      6       0.9616      1.00000
      7       3.9523     -0.00020
      8       6.0384     -0.00000
      9       6.4983     -0.00000
     10       7.1899     -0.00000
     11       7.3446     -0.00000
     12       7.4088     -0.00000
     13       7.5874     -0.00000
     14       8.3598     -0.00000
     15       8.7428     -0.00000
     16      10.0715      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3686      1.00000
      2      -7.5413      1.00000
      3      -6.0843      1.00000
      4      -4.1523      1.00000
      5      -1.7569      1.00000
      6       0.9616      1.00000
      7       3.9523     -0.00020
      8       6.0384     -0.00000
      9       6.4983     -0.00000
     10       7.1899     -0.00000
     11       7.3446     -0.00000
     12       7.4088     -0.00000
     13       7.5874     -0.00000
     14       8.3599     -0.00000
     15       8.7428     -0.00000
     16      10.0718      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3686      1.00000
      2      -7.5413      1.00000
      3      -6.0843      1.00000
      4      -4.1523      1.00000
      5      -1.7569      1.00000
      6       0.9616      1.00000
      7       3.9523     -0.00020
      8       6.0384     -0.00000
      9       6.4983     -0.00000
     10       7.1899     -0.00000
     11       7.3446     -0.00000
     12       7.4088     -0.00000
     13       7.5874     -0.00000
     14       8.3598     -0.00000
     15       8.7428     -0.00000
     16      10.0737      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0151      1.00000
      2      -4.1843      1.00000
      3      -2.7382      1.00000
      4      -0.8332      1.00000
      5      -0.0189      1.00000
      6       0.6694      1.00000
      7       1.6851      1.00000
      8       2.5600      1.00000
      9       4.1221     -0.00000
     10       4.3426     -0.00000
     11       4.9308     -0.00000
     12       5.7008     -0.00000
     13       6.6076     -0.00000
     14       7.3813     -0.00000
     15       7.5052     -0.00000
     16       8.8899      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0151      1.00000
      2      -4.1843      1.00000
      3      -2.7382      1.00000
      4      -0.8332      1.00000
      5      -0.0189      1.00000
      6       0.6694      1.00000
      7       1.6851      1.00000
      8       2.5600      1.00000
      9       4.1221     -0.00000
     10       4.3426     -0.00000
     11       4.9308     -0.00000
     12       5.7008     -0.00000
     13       6.6076     -0.00000
     14       7.3813     -0.00000
     15       7.5052     -0.00000
     16       8.8902      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0151      1.00000
      2      -4.1843      1.00000
      3      -2.7382      1.00000
      4      -0.8332      1.00000
      5      -0.0189      1.00000
      6       0.6694      1.00000
      7       1.6851      1.00000
      8       2.5600      1.00000
      9       4.1221     -0.00000
     10       4.3426     -0.00000
     11       4.9308     -0.00000
     12       5.7008     -0.00000
     13       6.6076     -0.00000
     14       7.3812     -0.00000
     15       7.5052     -0.00000
     16       8.9328      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0151      1.00000
      2      -4.1843      1.00000
      3      -2.7382      1.00000
      4      -0.8332      1.00000
      5      -0.0189      1.00000
      6       0.6694      1.00000
      7       1.6851      1.00000
      8       2.5600      1.00000
      9       4.1221     -0.00000
     10       4.3426     -0.00000
     11       4.9308     -0.00000
     12       5.7008     -0.00000
     13       6.6076     -0.00000
     14       7.3813     -0.00000
     15       7.5052     -0.00000
     16       8.8624      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0151      1.00000
      2      -4.1843      1.00000
      3      -2.7382      1.00000
      4      -0.8332      1.00000
      5      -0.0189      1.00000
      6       0.6694      1.00000
      7       1.6851      1.00000
      8       2.5600      1.00000
      9       4.1221     -0.00000
     10       4.3426     -0.00000
     11       4.9308     -0.00000
     12       5.7008     -0.00000
     13       6.6076     -0.00000
     14       7.3812     -0.00000
     15       7.5052     -0.00000
     16       8.9307      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0151      1.00000
      2      -4.1843      1.00000
      3      -2.7382      1.00000
      4      -0.8332      1.00000
      5      -0.0189      1.00000
      6       0.6694      1.00000
      7       1.6851      1.00000
      8       2.5600      1.00000
      9       4.1221     -0.00000
     10       4.3426     -0.00000
     11       4.9308     -0.00000
     12       5.7008     -0.00000
     13       6.6076     -0.00000
     14       7.3812     -0.00000
     15       7.5052     -0.00000
     16       8.9371      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8142      1.00000
      2      -0.8098      1.00000
      3      -0.7785      1.00000
      4      -0.0442      1.00000
      5      -0.0122      1.00000
      6      -0.0076      1.00000
      7       1.0712      1.00000
      8       1.0774      1.00000
      9       1.7711      1.00000
     10       2.7282      1.00002
     11       4.1594     -0.00000
     12       4.1625     -0.00000
     13       5.9796     -0.00000
     14       5.9910     -0.00000
     15       6.0061     -0.00000
     16       8.0758     -0.00000
 Fermi energy:         3.3791367044

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8725      1.00000
      2     -10.0513      1.00000
      3      -8.6013      1.00000
      4      -6.7038      1.00000
      5      -4.3330      1.00000
      6      -1.5552      1.00000
      7       1.5856      1.00000
      8       4.6603     -0.00000
      9       5.4013     -0.00000
     10       7.9269     -0.00000
     11       7.9954     -0.00000
     12      11.8951      0.00000
     13      12.1898      0.00000
     14      16.0734      0.00000
     15      16.1098      0.00000
     16      16.1910      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0387      1.00000
      2      -9.2157      1.00000
      3      -7.7628      1.00000
      4      -5.8536      1.00000
      5      -3.4687      1.00000
      6      -0.7081      1.00000
      7       2.4334      1.00000
      8       5.3754     -0.00000
      9       6.0946     -0.00000
     10       8.4821     -0.00000
     11       8.6316     -0.00000
     12       9.7198      0.00000
     13      10.2088      0.00000
     14      11.3772      0.00000
     15      12.5095      0.00000
     16      12.8084      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0387      1.00000
      2      -9.2157      1.00000
      3      -7.7628      1.00000
      4      -5.8536      1.00000
      5      -3.4687      1.00000
      6      -0.7081      1.00000
      7       2.4334      1.00000
      8       5.3754     -0.00000
      9       6.0946     -0.00000
     10       8.4821     -0.00000
     11       8.6316     -0.00000
     12       9.7198      0.00000
     13      10.2088      0.00000
     14      11.3772      0.00000
     15      12.5087      0.00000
     16      12.8031      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0387      1.00000
      2      -9.2157      1.00000
      3      -7.7628      1.00000
      4      -5.8536      1.00000
      5      -3.4687      1.00000
      6      -0.7081      1.00000
      7       2.4334      1.00000
      8       5.3754     -0.00000
      9       6.0946     -0.00000
     10       8.4821     -0.00000
     11       8.6316     -0.00000
     12       9.7198      0.00000
     13      10.2088      0.00000
     14      11.3772      0.00000
     15      12.5098      0.00000
     16      12.8069      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5345      1.00000
      2      -6.7041      1.00000
      3      -5.2450      1.00000
      4      -3.3074      1.00000
      5      -0.9291      1.00000
      6       1.6281      1.00000
      7       2.5293      1.00000
      8       3.4493      0.22645
      9       4.7714     -0.00000
     10       5.1161     -0.00000
     11       6.5837     -0.00000
     12       7.6875     -0.00000
     13       8.2022     -0.00000
     14       8.7075     -0.00000
     15      10.5241      0.00000
     16      10.8439      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5345      1.00000
      2      -6.7041      1.00000
      3      -5.2450      1.00000
      4      -3.3074      1.00000
      5      -0.9291      1.00000
      6       1.6281      1.00000
      7       2.5293      1.00000
      8       3.4493      0.22645
      9       4.7714     -0.00000
     10       5.1161     -0.00000
     11       6.5837     -0.00000
     12       7.6875     -0.00000
     13       8.2022     -0.00000
     14       8.7075     -0.00000
     15      10.5231      0.00000
     16      10.8386      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5345      1.00000
      2      -6.7041      1.00000
      3      -5.2450      1.00000
      4      -3.3074      1.00000
      5      -0.9291      1.00000
      6       1.6281      1.00000
      7       2.5293      1.00000
      8       3.4493      0.22644
      9       4.7714     -0.00000
     10       5.1161     -0.00000
     11       6.5837     -0.00000
     12       7.6875     -0.00000
     13       8.2022     -0.00000
     14       8.7075     -0.00000
     15      10.5244      0.00000
     16      10.8452      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3568      1.00000
      2      -3.3441      1.00000
      3      -2.5313      1.00000
      4      -2.4992      1.00000
      5      -1.3092      1.00000
      6      -0.9060      1.00000
      7       0.7084      1.00000
      8       1.4428      1.00000
      9       3.3727      0.53056
     10       3.5259      0.03022
     11       5.7252     -0.00000
     12       6.0584     -0.00000
     13       8.3782     -0.00000
     14       8.8734      0.00000
     15      10.2930      0.00000
     16      10.5726      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3568      1.00000
      2      -3.3441      1.00000
      3      -2.5313      1.00000
      4      -2.4992      1.00000
      5      -1.3092      1.00000
      6      -0.9060      1.00000
      7       0.7084      1.00000
      8       1.4428      1.00000
      9       3.3727      0.53058
     10       3.5259      0.03021
     11       5.7252     -0.00000
     12       6.0584     -0.00000
     13       8.3782     -0.00000
     14       8.8734      0.00000
     15      10.2921      0.00000
     16      10.5720      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3568      1.00000
      2      -3.3441      1.00000
      3      -2.5313      1.00000
      4      -2.4992      1.00000
      5      -1.3092      1.00000
      6      -0.9060      1.00000
      7       0.7084      1.00000
      8       1.4429      1.00000
      9       3.3727      0.53057
     10       3.5259      0.03021
     11       5.7252     -0.00000
     12       6.0584     -0.00000
     13       8.3782     -0.00000
     14       8.8734      0.00000
     15      10.2921      0.00000
     16      10.5722      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3694      1.00000
      2      -7.5424      1.00000
      3      -6.0851      1.00000
      4      -4.1532      1.00000
      5      -1.7584      1.00000
      6       0.9608      1.00000
      7       3.9516     -0.00020
      8       6.0375     -0.00000
      9       6.4974     -0.00000
     10       7.1887     -0.00000
     11       7.3441     -0.00000
     12       7.4076     -0.00000
     13       7.5871     -0.00000
     14       8.3590     -0.00000
     15       8.7423     -0.00000
     16      10.0771      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3694      1.00000
      2      -7.5424      1.00000
      3      -6.0851      1.00000
      4      -4.1532      1.00000
      5      -1.7584      1.00000
      6       0.9608      1.00000
      7       3.9516     -0.00020
      8       6.0375     -0.00000
      9       6.4974     -0.00000
     10       7.1887     -0.00000
     11       7.3441     -0.00000
     12       7.4076     -0.00000
     13       7.5871     -0.00000
     14       8.3590     -0.00000
     15       8.7423     -0.00000
     16      10.0764      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3694      1.00000
      2      -7.5424      1.00000
      3      -6.0851      1.00000
      4      -4.1532      1.00000
      5      -1.7584      1.00000
      6       0.9608      1.00000
      7       3.9516     -0.00020
      8       6.0375     -0.00000
      9       6.4974     -0.00000
     10       7.1887     -0.00000
     11       7.3441     -0.00000
     12       7.4076     -0.00000
     13       7.5871     -0.00000
     14       8.3590     -0.00000
     15       8.7423     -0.00000
     16      10.0730      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0159      1.00000
      2      -4.1856      1.00000
      3      -2.7390      1.00000
      4      -0.8341      1.00000
      5      -0.0197      1.00000
      6       0.6679      1.00000
      7       1.6837      1.00000
      8       2.5588      1.00000
      9       4.1209     -0.00000
     10       4.3420     -0.00000
     11       4.9300     -0.00000
     12       5.6996     -0.00000
     13       6.6063     -0.00000
     14       7.3802     -0.00000
     15       7.5046     -0.00000
     16       8.8741      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0159      1.00000
      2      -4.1856      1.00000
      3      -2.7390      1.00000
      4      -0.8341      1.00000
      5      -0.0197      1.00000
      6       0.6679      1.00000
      7       1.6837      1.00000
      8       2.5588      1.00000
      9       4.1209     -0.00000
     10       4.3420     -0.00000
     11       4.9300     -0.00000
     12       5.6996     -0.00000
     13       6.6063     -0.00000
     14       7.3802     -0.00000
     15       7.5046     -0.00000
     16       8.8550      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0159      1.00000
      2      -4.1856      1.00000
      3      -2.7390      1.00000
      4      -0.8341      1.00000
      5      -0.0197      1.00000
      6       0.6679      1.00000
      7       1.6837      1.00000
      8       2.5588      1.00000
      9       4.1209     -0.00000
     10       4.3420     -0.00000
     11       4.9300     -0.00000
     12       5.6996     -0.00000
     13       6.6063     -0.00000
     14       7.3802     -0.00000
     15       7.5046     -0.00000
     16       8.8758      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0159      1.00000
      2      -4.1856      1.00000
      3      -2.7390      1.00000
      4      -0.8341      1.00000
      5      -0.0197      1.00000
      6       0.6679      1.00000
      7       1.6837      1.00000
      8       2.5588      1.00000
      9       4.1209     -0.00000
     10       4.3420     -0.00000
     11       4.9300     -0.00000
     12       5.6996     -0.00000
     13       6.6063     -0.00000
     14       7.3802     -0.00000
     15       7.5046     -0.00000
     16       8.9087      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0159      1.00000
      2      -4.1856      1.00000
      3      -2.7390      1.00000
      4      -0.8341      1.00000
      5      -0.0197      1.00000
      6       0.6679      1.00000
      7       1.6837      1.00000
      8       2.5588      1.00000
      9       4.1209     -0.00000
     10       4.3420     -0.00000
     11       4.9300     -0.00000
     12       5.6996     -0.00000
     13       6.6063     -0.00000
     14       7.3802     -0.00000
     15       7.5046     -0.00000
     16       8.8628      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0159      1.00000
      2      -4.1856      1.00000
      3      -2.7390      1.00000
      4      -0.8341      1.00000
      5      -0.0197      1.00000
      6       0.6679      1.00000
      7       1.6837      1.00000
      8       2.5588      1.00000
      9       4.1209     -0.00000
     10       4.3420     -0.00000
     11       4.9300     -0.00000
     12       5.6996     -0.00000
     13       6.6063     -0.00000
     14       7.3802     -0.00000
     15       7.5046     -0.00000
     16       8.9003      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8151      1.00000
      2      -0.8107      1.00000
      3      -0.7791      1.00000
      4      -0.0451      1.00000
      5      -0.0135      1.00000
      6      -0.0089      1.00000
      7       1.0703      1.00000
      8       1.0764      1.00000
      9       1.7708      1.00000
     10       2.7280      1.00002
     11       4.1583     -0.00000
     12       4.1613     -0.00000
     13       5.9778     -0.00000
     14       5.9893     -0.00000
     15       6.0054     -0.00000
     16       8.0727     -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   5.470   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
 -0.007  -0.011   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  13.764  -0.000  -0.002   0.000  -0.000  -0.007   0.000
 13.764  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  15.760   0.000   0.000
 -0.007  -0.011   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
117.209 -62.596   0.000  -0.072   0.000  -0.000  -0.026  -0.000
-62.596  33.430  -0.000   0.029   0.000   0.000   0.015   0.000
  0.000  -0.000   2.095  -0.000   0.000  -0.325   0.000  -0.000
 -0.072   0.029  -0.000   1.682  -0.000   0.000  -0.259   0.000
  0.000   0.000   0.000  -0.000   2.095  -0.000   0.000  -0.325
 -0.000   0.000  -0.325   0.000  -0.000   0.051  -0.000   0.000
 -0.026   0.015   0.000  -0.259   0.000  -0.000   0.040   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
 -0.019   0.010  -0.000   0.003  -0.000   0.000  -0.000   0.000
  0.010  -0.005   0.000  -0.002   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.003  -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
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -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     33.8218: real time     34.0592
    FORNL :  cpu time      0.3807: real time      0.3855
    FORCOR:  cpu time      1.9657: real time      1.9763
    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
 -----------------------------------------------------------------------------------------------
   0.790E-05 0.482E-06 0.182E+03   0.428E-13 0.313E-13 -.181E+03   -.105E-04 0.283E-06 -.131E+01
   0.106E-04 -.592E-05 0.891E+02   -.249E-14 0.755E-15 -.900E+02   -.880E-05 0.599E-05 0.896E+00
   -.230E-05 0.195E-05 -.341E+00   -.129E-12 -.823E-13 0.316E+00   0.129E-05 -.201E-05 0.420E-01
   0.651E-05 -.335E-06 -.893E+02   0.128E-12 0.793E-13 0.902E+02   -.663E-05 0.270E-06 -.869E+00
   0.638E-05 -.845E-05 -.182E+03   -.492E-13 -.259E-13 0.181E+03   -.701E-05 0.866E-05 0.127E+01
 -----------------------------------------------------------------------------------------------
   0.308E-04 -.130E-04 -.389E-02   -.971E-14 0.313E-14 0.000E+00   -.316E-04 0.132E-04 0.261E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000002      0.000001     -0.083056
      0.00000      0.00000      2.31803         0.000003     -0.000000      0.009774
      1.42873      0.82488      4.66957        -0.000001     -0.000000      0.011721
      2.85746      1.64976      7.02866         0.000001      0.000000      0.020702
      0.00000      0.00000      9.35949        -0.000000     -0.000000      0.040859
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002      0.000001      0.024156


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.14668062 eV

  energy  without entropy=      -14.13594757  energy(sigma->0) =      -14.14310294
 
 d Force =-0.1037148E-03[-0.111E-03,-0.963E-04]  d Energy =-0.1021114E-03-0.160E-05
 d Force =-0.2967696E+00[-0.297E+00,-0.297E+00]  d Ewald  =-0.2967696E+00 0.182E-08


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


    POTLOK:  cpu time      1.9703: real time      1.9809


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.112E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.2387
 eigenvalue spectrum of G is  3.2387  3.2387


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


    WAVPRE:  cpu time      0.0062: real time      0.0076
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0340: real time      0.0341
    POTLOK:  cpu time      1.9702: real time      1.9810
    EDDIAG:  cpu time     40.5795: real time     40.9013
    CHARGE:  cpu time      0.1142: real time      0.1153
 writing wavefunctions
     LOOP+:  cpu time    378.9113: real time    382.1052


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


    POTLOK:  cpu time      0.7239: real time      0.7293
    SETDIJ:  cpu time      1.2476: real time      1.2528
    TRIAL :  cpu time     40.9429: real time     41.2653
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1150: real time      0.1162
    --------------------------------------------
      LOOP:  cpu time     43.0336: real time     43.3686

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2002443E-02  (-0.1109594E-02)
 number of electron      15.0000000 magnetization      -0.0023314
 augmentation part       -0.0026026 magnetization       0.0000043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.30608776
  -Hartree energ DENC   =      -696.76845799
  -exchange      EXHF   =        33.33519993
  -V(xc)+E(xc)   XCENC  =       -83.54867367
  PAW double counting   =    103623.87936410  -103522.93049173
  entropy T*S    EENTRO =        -0.01094140
  eigenvalues    EBANDS =       -35.98819260
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14467302 eV

  energy without entropy =      -14.13373162  energy(sigma->0) =      -14.14102588
  exchange ACFDT corr.  =        -0.01100723  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7242: real time      0.7296
    SETDIJ:  cpu time      1.2474: real time      1.2528
    TRIAL :  cpu time     40.5661: real time     40.8864
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1149: real time      0.1161
    --------------------------------------------
      LOOP:  cpu time     42.6544: real time     42.9867

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5024875E-03  (-0.7047038E-03)
 number of electron      15.0000000 magnetization      -0.0023505
 augmentation part       -0.0025919 magnetization       0.0000043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.30608776
  -Hartree energ DENC   =      -697.14918955
  -exchange      EXHF   =        33.33716864
  -V(xc)+E(xc)   XCENC  =       -83.54791081
  PAW double counting   =    103623.65539351  -103522.70654967
  entropy T*S    EENTRO =        -0.01097640
  eigenvalues    EBANDS =       -35.61061824
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14517550 eV

  energy without entropy =      -14.13419911  energy(sigma->0) =      -14.14151670
  exchange ACFDT corr.  =        -0.01106462  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7232: real time      0.7286
    SETDIJ:  cpu time      1.2474: real time      1.2529
    TRIAL :  cpu time     40.2440: real time     40.5630
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1138: real time      0.1154
    --------------------------------------------
      LOOP:  cpu time     42.3302: real time     42.6616

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4855648E-03  (-0.2963693E-03)
 number of electron      15.0000000 magnetization      -0.0023701
 augmentation part       -0.0025809 magnetization       0.0000041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.30608776
  -Hartree energ DENC   =      -697.36572896
  -exchange      EXHF   =        33.33879672
  -V(xc)+E(xc)   XCENC  =       -83.54728761
  PAW double counting   =    103624.41069940  -103523.46187037
  entropy T*S    EENTRO =        -0.01098534
  eigenvalues    EBANDS =       -35.39676586
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14566107 eV

  energy without entropy =      -14.13467573  energy(sigma->0) =      -14.14199929
  exchange ACFDT corr.  =        -0.01110878  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7230: real time      0.7285
    SETDIJ:  cpu time      1.2315: real time      1.2366
    TRIAL :  cpu time     40.4883: real time     40.8076
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1149: real time      0.1160
    --------------------------------------------
      LOOP:  cpu time     42.5598: real time     42.8908

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2026567E-03  (-0.2640504E-03)
 number of electron      15.0000000 magnetization      -0.0023898
 augmentation part       -0.0025713 magnetization       0.0000040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.30608776
  -Hartree energ DENC   =      -697.32067488
  -exchange      EXHF   =        33.33934323
  -V(xc)+E(xc)   XCENC  =       -83.54708613
  PAW double counting   =    103625.55172879  -103524.60283461
  entropy T*S    EENTRO =        -0.01098667
  eigenvalues    EBANDS =       -35.44282680
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14586372 eV

  energy without entropy =      -14.13487705  energy(sigma->0) =      -14.14220150
  exchange ACFDT corr.  =        -0.01112307  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7293
    SETDIJ:  cpu time      1.2484: real time      1.2535
    TRIAL :  cpu time     40.8356: real time     41.1569
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1150: real time      0.1162
    --------------------------------------------
      LOOP:  cpu time     42.9243: real time     43.2575

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1550353E-03  (-0.1029229E-03)
 number of electron      15.0000000 magnetization      -0.0024102
 augmentation part       -0.0025633 magnetization       0.0000039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.30608776
  -Hartree energ DENC   =      -697.22263087
  -exchange      EXHF   =        33.33929073
  -V(xc)+E(xc)   XCENC  =       -83.54710515
  PAW double counting   =    103626.45146607  -103525.50246813
  entropy T*S    EENTRO =        -0.01099363
  eigenvalues    EBANDS =       -35.54105676
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14601876 eV

  energy without entropy =      -14.13502513  energy(sigma->0) =      -14.14235422
  exchange ACFDT corr.  =        -0.01112689  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7233: real time      0.7288
    SETDIJ:  cpu time      1.2472: real time      1.2526
    TRIAL :  cpu time     40.8541: real time     41.1743
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1146: real time      0.1157
    --------------------------------------------
      LOOP:  cpu time     42.9408: real time     43.2731

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8556372E-04  (-0.7496171E-04)
 number of electron      15.0000000 magnetization      -0.0024313
 augmentation part       -0.0025568 magnetization       0.0000040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.30608776
  -Hartree energ DENC   =      -697.20992975
  -exchange      EXHF   =        33.33914473
  -V(xc)+E(xc)   XCENC  =       -83.54714827
  PAW double counting   =    103627.67711655  -103526.72806885
  entropy T*S    EENTRO =        -0.01100405
  eigenvalues    EBANDS =       -35.55369712
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14610432 eV

  energy without entropy =      -14.13510027  energy(sigma->0) =      -14.14243631
  exchange ACFDT corr.  =        -0.01113527  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7288
    SETDIJ:  cpu time      1.2481: real time      1.2535
    TRIAL :  cpu time     40.8870: real time     41.2084
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1153: real time      0.1166
    --------------------------------------------
      LOOP:  cpu time     42.9756: real time     43.3090

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4761890E-04  (-0.4642549E-04)
 number of electron      15.0000000 magnetization      -0.0024528
 augmentation part       -0.0025519 magnetization       0.0000040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.30608776
  -Hartree energ DENC   =      -697.24594189
  -exchange      EXHF   =        33.33900419
  -V(xc)+E(xc)   XCENC  =       -83.54718208
  PAW double counting   =    103628.71230388  -103527.76324849
  entropy T*S    EENTRO =        -0.01101193
  eigenvalues    EBANDS =       -35.51755550
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14615194 eV

  energy without entropy =      -14.13514002  energy(sigma->0) =      -14.14248130
  exchange ACFDT corr.  =        -0.01114707  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7238: real time      0.7291
    SETDIJ:  cpu time      1.2461: real time      1.2515
    TRIAL :  cpu time     40.8104: real time     41.1331
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1148: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     42.8967: real time     43.2313

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3402658E-04  (-0.2315293E-04)
 number of electron      15.0000000 magnetization      -0.0024746
 augmentation part       -0.0025484 magnetization       0.0000041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.30608776
  -Hartree energ DENC   =      -697.25472780
  -exchange      EXHF   =        33.33883031
  -V(xc)+E(xc)   XCENC  =       -83.54723022
  PAW double counting   =    103628.60997513  -103527.66089476
  entropy T*S    EENTRO =        -0.01101679
  eigenvalues    EBANDS =       -35.50859872
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14618597 eV

  energy without entropy =      -14.13516918  energy(sigma->0) =      -14.14251371
  exchange ACFDT corr.  =        -0.01115654  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7242: real time      0.7296
    SETDIJ:  cpu time      1.2469: real time      1.2522
    TRIAL :  cpu time     40.9354: real time     41.2607
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1148: real time      0.1160
    --------------------------------------------
      LOOP:  cpu time     43.0230: real time     43.3601

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1937516E-04  (-0.1922720E-04)
 number of electron      15.0000000 magnetization      -0.0024969
 augmentation part       -0.0025459 magnetization       0.0000041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.30608776
  -Hartree energ DENC   =      -697.22942471
  -exchange      EXHF   =        33.33866762
  -V(xc)+E(xc)   XCENC  =       -83.54728125
  PAW double counting   =    103627.72139001  -103526.77232185
  entropy T*S    EENTRO =        -0.01102203
  eigenvalues    EBANDS =       -35.53369038
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14620534 eV

  energy without entropy =      -14.13518331  energy(sigma->0) =      -14.14253133
  exchange ACFDT corr.  =        -0.01116330  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7293
    SETDIJ:  cpu time      1.2459: real time      1.2512
    TRIAL :  cpu time     40.6901: real time     41.0101
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1149: real time      0.1161
    --------------------------------------------
      LOOP:  cpu time     42.7760: real time     43.1082

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1408375E-04  (-0.1091110E-04)
 number of electron      15.0000000 magnetization      -0.0025195
 augmentation part       -0.0025437 magnetization       0.0000042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.30608776
  -Hartree energ DENC   =      -697.20953177
  -exchange      EXHF   =        33.33859506
  -V(xc)+E(xc)   XCENC  =       -83.54730175
  PAW double counting   =    103626.65586823  -103525.70679357
  entropy T*S    EENTRO =        -0.01102919
  eigenvalues    EBANDS =       -35.55350560
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14621943 eV

  energy without entropy =      -14.13519024  energy(sigma->0) =      -14.14254303
  exchange ACFDT corr.  =        -0.01117078  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7293
    SETDIJ:  cpu time      1.2468: real time      1.2519
    TRIAL :  cpu time     40.7829: real time     41.1033
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.7830: real time     41.1080
    CHARGE:  cpu time      0.1151: real time      0.1161
    --------------------------------------------
      LOOP:  cpu time     83.6532: real time     84.3106

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9361291E-05  (-0.6949763E-05)
 number of electron      15.0000000 magnetization      -0.0025425
 augmentation part       -0.0025418 magnetization       0.0000042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.30608776
  -Hartree energ DENC   =      -697.21438969
  -exchange      EXHF   =        33.33867225
  -V(xc)+E(xc)   XCENC  =       -83.54728524
  PAW double counting   =    103625.90731313  -103524.95826305
  entropy T*S    EENTRO =        -0.01103673
  eigenvalues    EBANDS =       -35.54866614
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14622879 eV

  energy without entropy =      -14.13519206  energy(sigma->0) =      -14.14254988
  exchange ACFDT corr.  =        -0.01118035  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8881


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7834       2 -69.8657       3 -69.6664       4 -69.8714       5 -69.7930
 
 
 
 E-fermi :   3.3772     XC(G=0):  -5.1154     alpha+bet : -8.9779

 Fermi energy:         3.3772063609

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8802      1.00000
      2     -10.0588      1.00000
      3      -8.6069      1.00000
      4      -6.7035      1.00000
      5      -4.3283      1.00000
      6      -1.5549      1.00000
      7       1.5905      1.00000
      8       4.6673     -0.00000
      9       5.4055     -0.00000
     10       7.9295     -0.00000
     11       8.0001     -0.00000
     12      11.8977      0.00000
     13      12.1930      0.00000
     14      16.0722      0.00000
     15      16.0976      0.00000
     16      16.1083      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0465      1.00000
      2      -9.2232      1.00000
      3      -7.7684      1.00000
      4      -5.8532      1.00000
      5      -3.4636      1.00000
      6      -0.7078      1.00000
      7       2.4382      1.00000
      8       5.3821     -0.00000
      9       6.0987     -0.00000
     10       8.4834     -0.00000
     11       8.6352     -0.00000
     12       9.7140      0.00000
     13      10.2007      0.00000
     14      11.3714      0.00000
     15      12.5110      0.00000
     16      12.7819      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0465      1.00000
      2      -9.2232      1.00000
      3      -7.7684      1.00000
      4      -5.8532      1.00000
      5      -3.4636      1.00000
      6      -0.7078      1.00000
      7       2.4382      1.00000
      8       5.3821     -0.00000
      9       6.0987     -0.00000
     10       8.4834     -0.00000
     11       8.6352     -0.00000
     12       9.7140      0.00000
     13      10.2007      0.00000
     14      11.3714      0.00000
     15      12.5479      0.00000
     16      12.8181      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0465      1.00000
      2      -9.2232      1.00000
      3      -7.7684      1.00000
      4      -5.8532      1.00000
      5      -3.4636      1.00000
      6      -0.7078      1.00000
      7       2.4382      1.00000
      8       5.3821     -0.00000
      9       6.0987     -0.00000
     10       8.4834     -0.00000
     11       8.6352     -0.00000
     12       9.7140      0.00000
     13      10.2007      0.00000
     14      11.3714      0.00000
     15      12.5116      0.00000
     16      12.7973      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5424      1.00000
      2      -6.7119      1.00000
      3      -5.2506      1.00000
      4      -3.3067      1.00000
      5      -0.9231      1.00000
      6       1.6271      1.00000
      7       2.5223      1.00000
      8       3.4403      0.24369
      9       4.7663     -0.00000
     10       5.1199     -0.00000
     11       6.5840     -0.00000
     12       7.6943     -0.00000
     13       8.2062     -0.00000
     14       8.7125     -0.00000
     15      10.5259      0.00000
     16      10.8460      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5424      1.00000
      2      -6.7119      1.00000
      3      -5.2506      1.00000
      4      -3.3067      1.00000
      5      -0.9231      1.00000
      6       1.6271      1.00000
      7       2.5223      1.00000
      8       3.4403      0.24365
      9       4.7663     -0.00000
     10       5.1199     -0.00000
     11       6.5840     -0.00000
     12       7.6943     -0.00000
     13       8.2062     -0.00000
     14       8.7126     -0.00000
     15      10.5253      0.00000
     16      10.8415      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5424      1.00000
      2      -6.7119      1.00000
      3      -5.2506      1.00000
      4      -3.3067      1.00000
      5      -0.9231      1.00000
      6       1.6271      1.00000
      7       2.5223      1.00000
      8       3.4403      0.24366
      9       4.7663     -0.00000
     10       5.1199     -0.00000
     11       6.5840     -0.00000
     12       7.6943     -0.00000
     13       8.2062     -0.00000
     14       8.7125     -0.00000
     15      10.5266      0.00000
     16      10.8492      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3651      1.00000
      2      -3.3524      1.00000
      3      -2.5400      1.00000
      4      -2.5080      1.00000
      5      -1.3151      1.00000
      6      -0.9119      1.00000
      7       0.7079      1.00000
      8       1.4454      1.00000
      9       3.3830      0.47920
     10       3.5306      0.01855
     11       5.7276     -0.00000
     12       6.0592     -0.00000
     13       8.3848     -0.00000
     14       8.8769      0.00000
     15      10.2846      0.00000
     16      10.5735      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3651      1.00000
      2      -3.3524      1.00000
      3      -2.5400      1.00000
      4      -2.5080      1.00000
      5      -1.3151      1.00000
      6      -0.9119      1.00000
      7       0.7079      1.00000
      8       1.4455      1.00000
      9       3.3830      0.47916
     10       3.5307      0.01854
     11       5.7276     -0.00000
     12       6.0592     -0.00000
     13       8.3848     -0.00000
     14       8.8769      0.00000
     15      10.2895      0.00000
     16      10.5747      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3651      1.00000
      2      -3.3524      1.00000
      3      -2.5400      1.00000
      4      -2.5080      1.00000
      5      -1.3151      1.00000
      6      -0.9119      1.00000
      7       0.7079      1.00000
      8       1.4454      1.00000
      9       3.3830      0.47921
     10       3.5307      0.01854
     11       5.7276     -0.00000
     12       6.0592     -0.00000
     13       8.3848     -0.00000
     14       8.8769      0.00000
     15      10.2841      0.00000
     16      10.5731      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3772      1.00000
      2      -7.5501      1.00000
      3      -6.0907      1.00000
      4      -4.1527      1.00000
      5      -1.7528      1.00000
      6       0.9612      1.00000
      7       3.9553     -0.00017
      8       6.0334     -0.00000
      9       6.4909     -0.00000
     10       7.1804     -0.00000
     11       7.3458     -0.00000
     12       7.3996     -0.00000
     13       7.5903     -0.00000
     14       8.3530     -0.00000
     15       8.7371     -0.00000
     16      10.0726      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3772      1.00000
      2      -7.5501      1.00000
      3      -6.0907      1.00000
      4      -4.1527      1.00000
      5      -1.7528      1.00000
      6       0.9612      1.00000
      7       3.9553     -0.00017
      8       6.0334     -0.00000
      9       6.4909     -0.00000
     10       7.1804     -0.00000
     11       7.3458     -0.00000
     12       7.3996     -0.00000
     13       7.5903     -0.00000
     14       8.3530     -0.00000
     15       8.7371     -0.00000
     16      10.0734      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3772      1.00000
      2      -7.5501      1.00000
      3      -6.0907      1.00000
      4      -4.1527      1.00000
      5      -1.7528      1.00000
      6       0.9612      1.00000
      7       3.9553     -0.00017
      8       6.0334     -0.00000
      9       6.4909     -0.00000
     10       7.1804     -0.00000
     11       7.3458     -0.00000
     12       7.3996     -0.00000
     13       7.5903     -0.00000
     14       8.3530     -0.00000
     15       8.7371     -0.00000
     16      10.0760      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0240      1.00000
      2      -4.1937      1.00000
      3      -2.7449      1.00000
      4      -0.8342      1.00000
      5      -0.0278      1.00000
      6       0.6614      1.00000
      7       1.6848      1.00000
      8       2.5555      1.00000
      9       4.1205     -0.00000
     10       4.3415     -0.00000
     11       4.9240     -0.00000
     12       5.6945     -0.00000
     13       6.6076     -0.00000
     14       7.3789     -0.00000
     15       7.5089     -0.00000
     16       8.8883      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0240      1.00000
      2      -4.1937      1.00000
      3      -2.7449      1.00000
      4      -0.8342      1.00000
      5      -0.0278      1.00000
      6       0.6614      1.00000
      7       1.6848      1.00000
      8       2.5555      1.00000
      9       4.1205     -0.00000
     10       4.3415     -0.00000
     11       4.9240     -0.00000
     12       5.6945     -0.00000
     13       6.6076     -0.00000
     14       7.3789     -0.00000
     15       7.5089     -0.00000
     16       8.8885      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0240      1.00000
      2      -4.1937      1.00000
      3      -2.7449      1.00000
      4      -0.8342      1.00000
      5      -0.0278      1.00000
      6       0.6614      1.00000
      7       1.6848      1.00000
      8       2.5555      1.00000
      9       4.1205     -0.00000
     10       4.3415     -0.00000
     11       4.9240     -0.00000
     12       5.6945     -0.00000
     13       6.6076     -0.00000
     14       7.3789     -0.00000
     15       7.5089     -0.00000
     16       8.9324      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0240      1.00000
      2      -4.1937      1.00000
      3      -2.7449      1.00000
      4      -0.8342      1.00000
      5      -0.0278      1.00000
      6       0.6614      1.00000
      7       1.6848      1.00000
      8       2.5555      1.00000
      9       4.1205     -0.00000
     10       4.3415     -0.00000
     11       4.9240     -0.00000
     12       5.6945     -0.00000
     13       6.6076     -0.00000
     14       7.3789     -0.00000
     15       7.5089     -0.00000
     16       8.8627      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0240      1.00000
      2      -4.1937      1.00000
      3      -2.7449      1.00000
      4      -0.8342      1.00000
      5      -0.0278      1.00000
      6       0.6614      1.00000
      7       1.6848      1.00000
      8       2.5555      1.00000
      9       4.1205     -0.00000
     10       4.3415     -0.00000
     11       4.9240     -0.00000
     12       5.6945     -0.00000
     13       6.6076     -0.00000
     14       7.3789     -0.00000
     15       7.5089     -0.00000
     16       8.9302      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0240      1.00000
      2      -4.1937      1.00000
      3      -2.7449      1.00000
      4      -0.8342      1.00000
      5      -0.0278      1.00000
      6       0.6614      1.00000
      7       1.6848      1.00000
      8       2.5555      1.00000
      9       4.1205     -0.00000
     10       4.3415     -0.00000
     11       4.9240     -0.00000
     12       5.6945     -0.00000
     13       6.6076     -0.00000
     14       7.3789     -0.00000
     15       7.5089     -0.00000
     16       8.9371      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8232      1.00000
      2      -0.8191      1.00000
      3      -0.7870      1.00000
      4      -0.0530      1.00000
      5      -0.0219      1.00000
      6      -0.0175      1.00000
      7       1.0639      1.00000
      8       1.0697      1.00000
      9       1.7658      1.00000
     10       2.7268      1.00002
     11       4.1604     -0.00000
     12       4.1617     -0.00000
     13       5.9848     -0.00000
     14       5.9945     -0.00000
     15       6.0085     -0.00000
     16       8.0766     -0.00000
 Fermi energy:         3.3772063609

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8810      1.00000
      2     -10.0600      1.00000
      3      -8.6078      1.00000
      4      -6.7044      1.00000
      5      -4.3298      1.00000
      6      -1.5558      1.00000
      7       1.5897      1.00000
      8       4.6667     -0.00000
      9       5.4053     -0.00000
     10       7.9292     -0.00000
     11       7.9997     -0.00000
     12      11.8973      0.00000
     13      12.1927      0.00000
     14      16.0638      0.00000
     15      16.0912      0.00000
     16      16.1491      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0473      1.00000
      2      -9.2245      1.00000
      3      -7.7692      1.00000
      4      -5.8541      1.00000
      5      -3.4652      1.00000
      6      -0.7087      1.00000
      7       2.4374      1.00000
      8       5.3815     -0.00000
      9       6.0985     -0.00000
     10       8.4830     -0.00000
     11       8.6348     -0.00000
     12       9.7131      0.00000
     13      10.1993      0.00000
     14      11.3706      0.00000
     15      12.5114      0.00000
     16      12.8071      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0473      1.00000
      2      -9.2245      1.00000
      3      -7.7692      1.00000
      4      -5.8541      1.00000
      5      -3.4652      1.00000
      6      -0.7087      1.00000
      7       2.4374      1.00000
      8       5.3815     -0.00000
      9       6.0985     -0.00000
     10       8.4830     -0.00000
     11       8.6348     -0.00000
     12       9.7131      0.00000
     13      10.1993      0.00000
     14      11.3706      0.00000
     15      12.5109      0.00000
     16      12.8017      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0473      1.00000
      2      -9.2245      1.00000
      3      -7.7692      1.00000
      4      -5.8541      1.00000
      5      -3.4652      1.00000
      6      -0.7087      1.00000
      7       2.4374      1.00000
      8       5.3815     -0.00000
      9       6.0985     -0.00000
     10       8.4830     -0.00000
     11       8.6348     -0.00000
     12       9.7131      0.00000
     13      10.1993      0.00000
     14      11.3706      0.00000
     15      12.5116      0.00000
     16      12.8057      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5434      1.00000
      2      -6.7133      1.00000
      3      -5.2515      1.00000
      4      -3.3078      1.00000
      5      -0.9250      1.00000
      6       1.6262      1.00000
      7       2.5211      1.00000
      8       3.4380      0.25137
      9       4.7650     -0.00000
     10       5.1192     -0.00000
     11       6.5829     -0.00000
     12       7.6936     -0.00000
     13       8.2060     -0.00000
     14       8.7109     -0.00000
     15      10.5258      0.00000
     16      10.8463      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5434      1.00000
      2      -6.7133      1.00000
      3      -5.2515      1.00000
      4      -3.3078      1.00000
      5      -0.9250      1.00000
      6       1.6262      1.00000
      7       2.5211      1.00000
      8       3.4380      0.25138
      9       4.7650     -0.00000
     10       5.1192     -0.00000
     11       6.5829     -0.00000
     12       7.6936     -0.00000
     13       8.2060     -0.00000
     14       8.7109     -0.00000
     15      10.5250      0.00000
     16      10.8417      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5434      1.00000
      2      -6.7133      1.00000
      3      -5.2515      1.00000
      4      -3.3078      1.00000
      5      -0.9250      1.00000
      6       1.6262      1.00000
      7       2.5211      1.00000
      8       3.4380      0.25140
      9       4.7650     -0.00000
     10       5.1192     -0.00000
     11       6.5829     -0.00000
     12       7.6936     -0.00000
     13       8.2060     -0.00000
     14       8.7109     -0.00000
     15      10.5259      0.00000
     16      10.8473      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3664      1.00000
      2      -3.3534      1.00000
      3      -2.5419      1.00000
      4      -2.5096      1.00000
      5      -1.3164      1.00000
      6      -0.9127      1.00000
      7       0.7073      1.00000
      8       1.4435      1.00000
      9       3.3797      0.49253
     10       3.5294      0.02029
     11       5.7260     -0.00000
     12       6.0585     -0.00000
     13       8.3835     -0.00000
     14       8.8763      0.00000
     15      10.2837      0.00000
     16      10.5727      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3664      1.00000
      2      -3.3534      1.00000
      3      -2.5419      1.00000
      4      -2.5096      1.00000
      5      -1.3164      1.00000
      6      -0.9127      1.00000
      7       0.7073      1.00000
      8       1.4435      1.00000
      9       3.3797      0.49254
     10       3.5294      0.02028
     11       5.7260     -0.00000
     12       6.0585     -0.00000
     13       8.3835     -0.00000
     14       8.8763      0.00000
     15      10.2834      0.00000
     16      10.5723      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3664      1.00000
      2      -3.3534      1.00000
      3      -2.5419      1.00000
      4      -2.5096      1.00000
      5      -1.3164      1.00000
      6      -0.9127      1.00000
      7       0.7073      1.00000
      8       1.4435      1.00000
      9       3.3797      0.49255
     10       3.5294      0.02028
     11       5.7260     -0.00000
     12       6.0585     -0.00000
     13       8.3835     -0.00000
     14       8.8763      0.00000
     15      10.2834      0.00000
     16      10.5724      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3781      1.00000
      2      -7.5514      1.00000
      3      -6.0916      1.00000
      4      -4.1537      1.00000
      5      -1.7546      1.00000
      6       0.9603      1.00000
      7       3.9544     -0.00017
      8       6.0323     -0.00000
      9       6.4899     -0.00000
     10       7.1790     -0.00000
     11       7.3453     -0.00000
     12       7.3982     -0.00000
     13       7.5900     -0.00000
     14       8.3521     -0.00000
     15       8.7364     -0.00000
     16      10.0801      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3781      1.00000
      2      -7.5514      1.00000
      3      -6.0916      1.00000
      4      -4.1537      1.00000
      5      -1.7546      1.00000
      6       0.9603      1.00000
      7       3.9544     -0.00017
      8       6.0323     -0.00000
      9       6.4899     -0.00000
     10       7.1790     -0.00000
     11       7.3453     -0.00000
     12       7.3982     -0.00000
     13       7.5900     -0.00000
     14       8.3521     -0.00000
     15       8.7364     -0.00000
     16      10.0798      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3781      1.00000
      2      -7.5514      1.00000
      3      -6.0916      1.00000
      4      -4.1537      1.00000
      5      -1.7546      1.00000
      6       0.9602      1.00000
      7       3.9544     -0.00017
      8       6.0323     -0.00000
      9       6.4899     -0.00000
     10       7.1790     -0.00000
     11       7.3453     -0.00000
     12       7.3982     -0.00000
     13       7.5900     -0.00000
     14       8.3521     -0.00000
     15       8.7364     -0.00000
     16      10.0748      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0249      1.00000
      2      -4.1952      1.00000
      3      -2.7458      1.00000
      4      -0.8353      1.00000
      5      -0.0288      1.00000
      6       0.6597      1.00000
      7       1.6832      1.00000
      8       2.5541      1.00000
      9       4.1191     -0.00000
     10       4.3408     -0.00000
     11       4.9231     -0.00000
     12       5.6931     -0.00000
     13       6.6061     -0.00000
     14       7.3778     -0.00000
     15       7.5082     -0.00000
     16       8.8727      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0249      1.00000
      2      -4.1952      1.00000
      3      -2.7458      1.00000
      4      -0.8353      1.00000
      5      -0.0288      1.00000
      6       0.6597      1.00000
      7       1.6832      1.00000
      8       2.5541      1.00000
      9       4.1191     -0.00000
     10       4.3408     -0.00000
     11       4.9231     -0.00000
     12       5.6931     -0.00000
     13       6.6061     -0.00000
     14       7.3778     -0.00000
     15       7.5082     -0.00000
     16       8.8551      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0249      1.00000
      2      -4.1952      1.00000
      3      -2.7458      1.00000
      4      -0.8353      1.00000
      5      -0.0288      1.00000
      6       0.6597      1.00000
      7       1.6832      1.00000
      8       2.5541      1.00000
      9       4.1191     -0.00000
     10       4.3408     -0.00000
     11       4.9231     -0.00000
     12       5.6931     -0.00000
     13       6.6061     -0.00000
     14       7.3778     -0.00000
     15       7.5082     -0.00000
     16       8.8753      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0249      1.00000
      2      -4.1952      1.00000
      3      -2.7458      1.00000
      4      -0.8353      1.00000
      5      -0.0288      1.00000
      6       0.6597      1.00000
      7       1.6832      1.00000
      8       2.5541      1.00000
      9       4.1191     -0.00000
     10       4.3408     -0.00000
     11       4.9231     -0.00000
     12       5.6931     -0.00000
     13       6.6061     -0.00000
     14       7.3778     -0.00000
     15       7.5082     -0.00000
     16       8.9072      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0249      1.00000
      2      -4.1952      1.00000
      3      -2.7458      1.00000
      4      -0.8353      1.00000
      5      -0.0288      1.00000
      6       0.6597      1.00000
      7       1.6832      1.00000
      8       2.5541      1.00000
      9       4.1191     -0.00000
     10       4.3408     -0.00000
     11       4.9231     -0.00000
     12       5.6931     -0.00000
     13       6.6061     -0.00000
     14       7.3778     -0.00000
     15       7.5082     -0.00000
     16       8.8627      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0249      1.00000
      2      -4.1952      1.00000
      3      -2.7458      1.00000
      4      -0.8353      1.00000
      5      -0.0288      1.00000
      6       0.6597      1.00000
      7       1.6832      1.00000
      8       2.5541      1.00000
      9       4.1191     -0.00000
     10       4.3408     -0.00000
     11       4.9231     -0.00000
     12       5.6931     -0.00000
     13       6.6061     -0.00000
     14       7.3778     -0.00000
     15       7.5082     -0.00000
     16       8.8990      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8242      1.00000
      2      -0.8202      1.00000
      3      -0.7876      1.00000
      4      -0.0542      1.00000
      5      -0.0235      1.00000
      6      -0.0191      1.00000
      7       1.0629      1.00000
      8       1.0686      1.00000
      9       1.7654      1.00000
     10       2.7265      1.00002
     11       4.1592     -0.00000
     12       4.1604     -0.00000
     13       5.9828     -0.00000
     14       5.9926     -0.00000
     15       6.0077     -0.00000
     16       8.0737     -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   5.470  -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
 -0.007  -0.011   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  13.764  -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   5.470   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
 -0.007  -0.011   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
117.173 -62.577   0.000  -0.060  -0.000  -0.000  -0.028   0.000
-62.577  33.420  -0.000   0.023   0.000   0.000   0.016  -0.000
  0.000  -0.000   2.096  -0.000  -0.000  -0.325   0.000   0.000
 -0.060   0.023  -0.000   1.684   0.000   0.000  -0.259  -0.000
 -0.000   0.000  -0.000   0.000   2.096   0.000   0.000  -0.325
 -0.000   0.000  -0.325   0.000   0.000   0.051  -0.000  -0.000
 -0.028   0.016   0.000  -0.259   0.000  -0.000   0.040  -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
 -0.023   0.012  -0.000   0.004   0.000   0.000  -0.001  -0.000
  0.012  -0.006   0.000  -0.002  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.004  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     34.0992: real time     34.3422
    FORNL :  cpu time      0.3810: real time      0.3857
    FORCOR:  cpu time      1.9675: real time      1.9784
    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
 -----------------------------------------------------------------------------------------------
   0.404E-05 0.331E-05 0.183E+03   0.455E-13 0.277E-13 -.181E+03   -.639E-05 -.270E-05 -.134E+01
   0.262E-05 -.133E-04 0.892E+02   -.852E-14 0.150E-14 -.901E+02   -.671E-05 0.150E-04 0.897E+00
   0.289E-06 0.222E-05 -.283E+00   -.131E-12 -.736E-13 0.263E+00   0.195E-05 -.263E-05 0.362E-01
   -.256E-04 0.292E-05 -.894E+02   0.133E-12 0.759E-13 0.902E+02   0.233E-04 -.463E-05 -.873E+00
   -.839E-04 0.289E-04 -.182E+03   -.486E-13 -.284E-13 0.181E+03   0.938E-04 -.328E-04 0.130E+01
 -----------------------------------------------------------------------------------------------
   -.108E-03 0.254E-04 -.469E-02   -.971E-14 0.313E-14 0.000E+00   0.106E-03 -.278E-04 0.248E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000003      0.000001     -0.079086
      0.00000      0.00000      2.31617        -0.000005      0.000002      0.004126
      1.42873      0.82488      4.66731         0.000003      0.000001      0.010419
      2.85746      1.64976      7.02465        -0.000003     -0.000001      0.017812
      0.00000      0.00000      9.35159         0.000008     -0.000003      0.046730
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000003      0.022264


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.14622879 eV

  energy  without entropy=      -14.13519206  energy(sigma->0) =      -14.14254988
 
 d Force =-0.4613312E-03[-0.472E-03,-0.451E-03]  d Energy =-0.4518270E-03-0.950E-05
 d Force =-0.1624279E+01[-0.163E+01,-0.162E+01]  d Ewald  =-0.1624279E+01 0.333E-07


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


    POTLOK:  cpu time      1.9706: real time      1.9813


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.127E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.8665
 eigenvalue spectrum of G is  6.6064  1.6005  6.3926


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


    WAVPRE:  cpu time      0.0060: real time      0.0563
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0342: real time      0.0343
    POTLOK:  cpu time      1.9704: real time      1.9812
    EDDIAG:  cpu time     40.8912: real time     41.2112
    CHARGE:  cpu time      0.1145: real time      0.1156
 writing wavefunctions
     LOOP+:  cpu time    593.4535: real time    598.2808


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


    POTLOK:  cpu time      0.7227: real time      0.7280
    SETDIJ:  cpu time      1.2476: real time      1.2527
    TRIAL :  cpu time     41.1791: real time     41.4985
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1151: real time      0.1162
    --------------------------------------------
      LOOP:  cpu time     43.2687: real time     43.6003

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1027364E-01  (-0.9446394E-02)
 number of electron      15.0000000 magnetization      -0.0026035
 augmentation part       -0.0028824 magnetization       0.0000056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.95550998
  -Hartree energ DENC   =      -694.25019476
  -exchange      EXHF   =        33.32406841
  -V(xc)+E(xc)   XCENC  =       -83.55251644
  PAW double counting   =    103393.03631656  -103292.08586088
  entropy T*S    EENTRO =        -0.01048468
  eigenvalues    EBANDS =       -34.13400973
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.13594578 eV

  energy without entropy =      -14.12546110  energy(sigma->0) =      -14.13245089
  exchange ACFDT corr.  =        -0.01069930  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7240: real time      0.7293
    SETDIJ:  cpu time      1.2467: real time      1.2519
    TRIAL :  cpu time     41.3866: real time     41.7073
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1150: real time      0.1161
    --------------------------------------------
      LOOP:  cpu time     43.4740: real time     43.8064

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4123389E-02  (-0.6135422E-02)
 number of electron      15.0000000 magnetization      -0.0025886
 augmentation part       -0.0028721 magnetization       0.0000073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.95550998
  -Hartree energ DENC   =      -693.17026933
  -exchange      EXHF   =        33.31834161
  -V(xc)+E(xc)   XCENC  =       -83.55469463
  PAW double counting   =    103378.42656271  -103277.47604233
  entropy T*S    EENTRO =        -0.01034952
  eigenvalues    EBANDS =       -35.21037675
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14006917 eV

  energy without entropy =      -14.12971965  energy(sigma->0) =      -14.13661933
  exchange ACFDT corr.  =        -0.01053338  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7243: real time      0.7297
    SETDIJ:  cpu time      1.2469: real time      1.2521
    TRIAL :  cpu time     40.9544: real time     41.2793
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1154: real time      0.1165
    --------------------------------------------
      LOOP:  cpu time     43.0427: real time     43.3793

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3988012E-02  (-0.2315487E-02)
 number of electron      15.0000000 magnetization      -0.0025860
 augmentation part       -0.0028687 magnetization       0.0000088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.95550998
  -Hartree energ DENC   =      -692.53675544
  -exchange      EXHF   =        33.31354031
  -V(xc)+E(xc)   XCENC  =       -83.55650852
  PAW double counting   =    103376.54080810  -103275.59025425
  entropy T*S    EENTRO =        -0.01031414
  eigenvalues    EBANDS =       -35.84143210
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14405718 eV

  energy without entropy =      -14.13374304  energy(sigma->0) =      -14.14061914
  exchange ACFDT corr.  =        -0.01039658  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7238: real time      0.7292
    SETDIJ:  cpu time      1.2459: real time      1.2511
    TRIAL :  cpu time     40.8868: real time     41.2121
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1146: real time      0.1157
    --------------------------------------------
      LOOP:  cpu time     42.9727: real time     43.3098

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1449269E-02  (-0.2001917E-02)
 number of electron      15.0000000 magnetization      -0.0025912
 augmentation part       -0.0028748 magnetization       0.0000090

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.95550998
  -Hartree energ DENC   =      -692.68142275
  -exchange      EXHF   =        33.31214651
  -V(xc)+E(xc)   XCENC  =       -83.55703914
  PAW double counting   =    103386.13289268  -103285.18253240
  entropy T*S    EENTRO =        -0.01032115
  eigenvalues    EBANDS =       -35.69613144
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14550645 eV

  energy without entropy =      -14.13518531  energy(sigma->0) =      -14.14206607
  exchange ACFDT corr.  =        -0.01036263  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7250: real time      0.7303
    SETDIJ:  cpu time      1.2391: real time      1.2443
    TRIAL :  cpu time     40.8199: real time     41.1370
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1147: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     42.9008: real time     43.2295

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1002845E-02  (-0.6403612E-03)
 number of electron      15.0000000 magnetization      -0.0025963
 augmentation part       -0.0028815 magnetization       0.0000084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.95550998
  -Hartree energ DENC   =      -692.99791153
  -exchange      EXHF   =        33.31281755
  -V(xc)+E(xc)   XCENC  =       -83.55683321
  PAW double counting   =    103402.01290457  -103301.06272735
  entropy T*S    EENTRO =        -0.01030342
  eigenvalues    EBANDS =       -35.38133241
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14650930 eV

  energy without entropy =      -14.13620588  energy(sigma->0) =      -14.14307483
  exchange ACFDT corr.  =        -0.01037021  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7246: real time      0.7301
    SETDIJ:  cpu time      1.2472: real time      1.2524
    TRIAL :  cpu time     40.9651: real time     41.2830
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1149: real time      0.1161
    --------------------------------------------
      LOOP:  cpu time     43.0534: real time     43.3832

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4674854E-03  (-0.3678064E-03)
 number of electron      15.0000000 magnetization      -0.0025994
 augmentation part       -0.0028825 magnetization       0.0000075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.95550998
  -Hartree energ DENC   =      -693.06049459
  -exchange      EXHF   =        33.31373826
  -V(xc)+E(xc)   XCENC  =       -83.55657262
  PAW double counting   =    103427.87752316  -103326.92753994
  entropy T*S    EENTRO =        -0.01026739
  eigenvalues    EBANDS =       -35.32022187
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14697678 eV

  energy without entropy =      -14.13670939  energy(sigma->0) =      -14.14355432
  exchange ACFDT corr.  =        -0.01035319  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7287
    SETDIJ:  cpu time      1.2448: real time      1.2499
    TRIAL :  cpu time     41.0550: real time     41.3801
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1151: real time      0.1162
    --------------------------------------------
      LOOP:  cpu time     43.1399: real time     43.4766

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1678601E-03  (-0.2412519E-03)
 number of electron      15.0000000 magnetization      -0.0026019
 augmentation part       -0.0028774 magnetization       0.0000067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.95550998
  -Hartree energ DENC   =      -692.96835023
  -exchange      EXHF   =        33.31433294
  -V(xc)+E(xc)   XCENC  =       -83.55642788
  PAW double counting   =    103461.07063526  -103360.12079793
  entropy T*S    EENTRO =        -0.01023732
  eigenvalues    EBANDS =       -35.41316365
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14714464 eV

  energy without entropy =      -14.13690732  energy(sigma->0) =      -14.14373220
  exchange ACFDT corr.  =        -0.01031782  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7241: real time      0.7295
    SETDIJ:  cpu time      1.2477: real time      1.2530
    TRIAL :  cpu time     41.1615: real time     41.4871
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1150: real time      0.1162
    --------------------------------------------
      LOOP:  cpu time     43.2499: real time     43.5874

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1450641E-03  (-0.9589338E-04)
 number of electron      15.0000000 magnetization      -0.0026038
 augmentation part       -0.0028680 magnetization       0.0000062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.95550998
  -Hartree energ DENC   =      -692.94097292
  -exchange      EXHF   =        33.31475782
  -V(xc)+E(xc)   XCENC  =       -83.55631849
  PAW double counting   =    103496.54196636  -103395.59220992
  entropy T*S    EENTRO =        -0.01021309
  eigenvalues    EBANDS =       -35.44116947
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14728971 eV

  energy without entropy =      -14.13707661  energy(sigma->0) =      -14.14388534
  exchange ACFDT corr.  =        -0.01028839  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7294
    SETDIJ:  cpu time      1.2470: real time      1.2522
    TRIAL :  cpu time     40.8985: real time     41.2232
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1148: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     42.9858: real time     43.3224

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7592748E-04  (-0.9130044E-04)
 number of electron      15.0000000 magnetization      -0.0026048
 augmentation part       -0.0028566 magnetization       0.0000060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.95550998
  -Hartree energ DENC   =      -692.99899642
  -exchange      EXHF   =        33.31503506
  -V(xc)+E(xc)   XCENC  =       -83.55624428
  PAW double counting   =    103531.74128988  -103430.79149122
  entropy T*S    EENTRO =        -0.01018574
  eigenvalues    EBANDS =       -35.38363980
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14736564 eV

  energy without entropy =      -14.13717989  energy(sigma->0) =      -14.14397039
  exchange ACFDT corr.  =        -0.01026546  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7238: real time      0.7291
    SETDIJ:  cpu time      1.2461: real time      1.2514
    TRIAL :  cpu time     41.3122: real time     41.6367
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1149: real time      0.1161
    --------------------------------------------
      LOOP:  cpu time     43.3987: real time     43.7349

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5266175E-04  (-0.4342596E-04)
 number of electron      15.0000000 magnetization      -0.0026055
 augmentation part       -0.0028458 magnetization       0.0000060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.95550998
  -Hartree energ DENC   =      -693.03986439
  -exchange      EXHF   =        33.31506503
  -V(xc)+E(xc)   XCENC  =       -83.55625642
  PAW double counting   =    103564.45591970  -103463.50614751
  entropy T*S    EENTRO =        -0.01015412
  eigenvalues    EBANDS =       -35.34284321
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14741830 eV

  energy without entropy =      -14.13726418  energy(sigma->0) =      -14.14403359
  exchange ACFDT corr.  =        -0.01023978  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7286
    SETDIJ:  cpu time      1.2477: real time      1.2529
    TRIAL :  cpu time     40.8344: real time     41.1601
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1150: real time      0.1161
    --------------------------------------------
      LOOP:  cpu time     42.9221: real time     43.2595

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3287970E-04  (-0.2070347E-04)
 number of electron      15.0000000 magnetization      -0.0026063
 augmentation part       -0.0028368 magnetization       0.0000060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.95550998
  -Hartree energ DENC   =      -693.01936096
  -exchange      EXHF   =        33.31492182
  -V(xc)+E(xc)   XCENC  =       -83.55633328
  PAW double counting   =    103592.50374319  -103491.55393614
  entropy T*S    EENTRO =        -0.01012336
  eigenvalues    EBANDS =       -35.36322591
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14745118 eV

  energy without entropy =      -14.13732782  energy(sigma->0) =      -14.14407672
  exchange ACFDT corr.  =        -0.01020962  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7241: real time      0.7295
    SETDIJ:  cpu time      1.2477: real time      1.2528
    TRIAL :  cpu time     41.2247: real time     41.5536
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1151: real time      0.1163
    --------------------------------------------
      LOOP:  cpu time     43.3134: real time     43.6541

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1358271E-04  (-0.1399169E-04)
 number of electron      15.0000000 magnetization      -0.0026076
 augmentation part       -0.0028296 magnetization       0.0000060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.95550998
  -Hartree energ DENC   =      -692.98068753
  -exchange      EXHF   =        33.31480306
  -V(xc)+E(xc)   XCENC  =       -83.55640278
  PAW double counting   =    103616.24267009  -103515.29285248
  entropy T*S    EENTRO =        -0.01009829
  eigenvalues    EBANDS =       -35.40176599
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14746476 eV

  energy without entropy =      -14.13736647  energy(sigma->0) =      -14.14409866
  exchange ACFDT corr.  =        -0.01018024  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  13)  ---------------------------------------


    POTLOK:  cpu time      0.7238: real time      0.7291
    SETDIJ:  cpu time      1.2480: real time      1.2532
    TRIAL :  cpu time     40.9984: real time     41.3267
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     40.8953: real time     41.2174
    CHARGE:  cpu time      0.1148: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     83.9820: real time     84.6442

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8621428E-05  (-0.5045730E-05)
 number of electron      15.0000000 magnetization      -0.0026092
 augmentation part       -0.0028237 magnetization       0.0000059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.95550998
  -Hartree energ DENC   =      -692.97016969
  -exchange      EXHF   =        33.31492252
  -V(xc)+E(xc)   XCENC  =       -83.55642184
  PAW double counting   =    103636.51117731  -103535.56134997
  entropy T*S    EENTRO =        -0.01007859
  eigenvalues    EBANDS =       -35.41232359
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14747338 eV

  energy without entropy =      -14.13739480  energy(sigma->0) =      -14.14411385
  exchange ACFDT corr.  =        -0.01015656  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0528


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7764       2 -69.8649       3 -69.6530       4 -69.8791       5 -69.7930
 
 
 
 E-fermi :   3.3832     XC(G=0):  -5.1187     alpha+bet : -8.9779

 Fermi energy:         3.3831997572

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8623      1.00000
      2     -10.0411      1.00000
      3      -8.5934      1.00000
      4      -6.7050      1.00000
      5      -4.3398      1.00000
      6      -1.5559      1.00000
      7       1.5774      1.00000
      8       4.6497     -0.00000
      9       5.3989     -0.00000
     10       7.9255     -0.00000
     11       7.9896     -0.00000
     12      11.8934      0.00000
     13      12.1853      0.00000
     14      16.0874      0.00000
     15      16.1083      0.00000
     16      16.1118      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0285      1.00000
      2      -9.2052      1.00000
      3      -7.7549      1.00000
      4      -5.8548      1.00000
      5      -3.4757      1.00000
      6      -0.7088      1.00000
      7       2.4253      1.00000
      8       5.3656     -0.00000
      9       6.0923     -0.00000
     10       8.4819     -0.00000
     11       8.6281     -0.00000
     12       9.7273      0.00000
     13      10.2210      0.00000
     14      11.3851      0.00000
     15      12.5053      0.00000
     16      12.7790      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0285      1.00000
      2      -9.2052      1.00000
      3      -7.7549      1.00000
      4      -5.8548      1.00000
      5      -3.4757      1.00000
      6      -0.7089      1.00000
      7       2.4253      1.00000
      8       5.3656     -0.00000
      9       6.0923     -0.00000
     10       8.4819     -0.00000
     11       8.6281     -0.00000
     12       9.7273      0.00000
     13      10.2210      0.00000
     14      11.3851      0.00000
     15      12.5255      0.00000
     16      12.8046      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0285      1.00000
      2      -9.2052      1.00000
      3      -7.7549      1.00000
      4      -5.8548      1.00000
      5      -3.4757      1.00000
      6      -0.7088      1.00000
      7       2.4253      1.00000
      8       5.3656     -0.00000
      9       6.0923     -0.00000
     10       8.4819     -0.00000
     11       8.6281     -0.00000
     12       9.7273      0.00000
     13      10.2210      0.00000
     14      11.3851      0.00000
     15      12.5059      0.00000
     16      12.7925      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5239      1.00000
      2      -6.6929      1.00000
      3      -5.2369      1.00000
      4      -3.3088      1.00000
      5      -0.9369      1.00000
      6       1.6289      1.00000
      7       2.5395      1.00000
      8       3.4647      0.18208
      9       4.7799     -0.00000
     10       5.1092     -0.00000
     11       6.5830     -0.00000
     12       7.6774     -0.00000
     13       8.1999     -0.00000
     14       8.7006     -0.00000
     15      10.5214      0.00000
     16      10.8371      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5239      1.00000
      2      -6.6929      1.00000
      3      -5.2369      1.00000
      4      -3.3088      1.00000
      5      -0.9369      1.00000
      6       1.6289      1.00000
      7       2.5395      1.00000
      8       3.4647      0.18213
      9       4.7799     -0.00000
     10       5.1092     -0.00000
     11       6.5830     -0.00000
     12       7.6774     -0.00000
     13       8.1999     -0.00000
     14       8.7006     -0.00000
     15      10.5208      0.00000
     16      10.8320      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5239      1.00000
      2      -6.6929      1.00000
      3      -5.2369      1.00000
      4      -3.3088      1.00000
      5      -0.9369      1.00000
      6       1.6289      1.00000
      7       2.5395      1.00000
      8       3.4647      0.18212
      9       4.7799     -0.00000
     10       5.1092     -0.00000
     11       6.5830     -0.00000
     12       7.6774     -0.00000
     13       8.1999     -0.00000
     14       8.7006     -0.00000
     15      10.5220      0.00000
     16      10.8387      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3445      1.00000
      2      -3.3329      1.00000
      3      -2.5175      1.00000
      4      -2.4861      1.00000
      5      -1.3000      1.00000
      6      -0.8977      1.00000
      7       0.7074      1.00000
      8       1.4408      1.00000
      9       3.3625      0.57453
     10       3.5175      0.04603
     11       5.7235     -0.00000
     12       6.0560     -0.00000
     13       8.3686     -0.00000
     14       8.8671      0.00000
     15      10.3022      0.00000
     16      10.5704      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3445      1.00000
      2      -3.3329      1.00000
      3      -2.5175      1.00000
      4      -2.4861      1.00000
      5      -1.3000      1.00000
      6      -0.8977      1.00000
      7       0.7074      1.00000
      8       1.4407      1.00000
      9       3.3625      0.57461
     10       3.5175      0.04604
     11       5.7235     -0.00000
     12       6.0560     -0.00000
     13       8.3685     -0.00000
     14       8.8671      0.00000
     15      10.3033      0.00000
     16      10.5711      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3445      1.00000
      2      -3.3329      1.00000
      3      -2.5175      1.00000
      4      -2.4861      1.00000
      5      -1.3000      1.00000
      6      -0.8977      1.00000
      7       0.7074      1.00000
      8       1.4407      1.00000
      9       3.3625      0.57458
     10       3.5175      0.04604
     11       5.7235     -0.00000
     12       6.0560     -0.00000
     13       8.3685     -0.00000
     14       8.8671      0.00000
     15      10.3020      0.00000
     16      10.5701      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3590      1.00000
      2      -7.5316      1.00000
      3      -6.0770      1.00000
      4      -4.1545      1.00000
      5      -1.7659      1.00000
      6       0.9598      1.00000
      7       3.9453     -0.00025
      8       6.0437     -0.00000
      9       6.5068     -0.00000
     10       7.2007     -0.00000
     11       7.3410     -0.00000
     12       7.4193     -0.00000
     13       7.5859     -0.00000
     14       8.3674     -0.00000
     15       8.7490     -0.00000
     16      10.0710      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3590      1.00000
      2      -7.5316      1.00000
      3      -6.0770      1.00000
      4      -4.1545      1.00000
      5      -1.7659      1.00000
      6       0.9598      1.00000
      7       3.9453     -0.00025
      8       6.0437     -0.00000
      9       6.5068     -0.00000
     10       7.2007     -0.00000
     11       7.3410     -0.00000
     12       7.4193     -0.00000
     13       7.5859     -0.00000
     14       8.3674     -0.00000
     15       8.7490     -0.00000
     16      10.0703      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3590      1.00000
      2      -7.5316      1.00000
      3      -6.0770      1.00000
      4      -4.1545      1.00000
      5      -1.7659      1.00000
      6       0.9598      1.00000
      7       3.9453     -0.00025
      8       6.0437     -0.00000
      9       6.5068     -0.00000
     10       7.2007     -0.00000
     11       7.3410     -0.00000
     12       7.4193     -0.00000
     13       7.5859     -0.00000
     14       8.3674     -0.00000
     15       8.7490     -0.00000
     16      10.0708      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0050      1.00000
      2      -4.1738      1.00000
      3      -2.7305      1.00000
      4      -0.8345      1.00000
      5      -0.0087      1.00000
      6       0.6779      1.00000
      7       1.6825      1.00000
      8       2.5644      1.00000
      9       4.1225     -0.00000
     10       4.3411     -0.00000
     11       4.9381     -0.00000
     12       5.7070     -0.00000
     13       6.6053     -0.00000
     14       7.3822     -0.00000
     15       7.4969     -0.00000
     16       8.8821      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0050      1.00000
      2      -4.1738      1.00000
      3      -2.7306      1.00000
      4      -0.8345      1.00000
      5      -0.0087      1.00000
      6       0.6779      1.00000
      7       1.6825      1.00000
      8       2.5644      1.00000
      9       4.1225     -0.00000
     10       4.3411     -0.00000
     11       4.9381     -0.00000
     12       5.7070     -0.00000
     13       6.6053     -0.00000
     14       7.3822     -0.00000
     15       7.4969     -0.00000
     16       8.8822      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0050      1.00000
      2      -4.1738      1.00000
      3      -2.7305      1.00000
      4      -0.8345      1.00000
      5      -0.0087      1.00000
      6       0.6779      1.00000
      7       1.6825      1.00000
      8       2.5644      1.00000
      9       4.1225     -0.00000
     10       4.3411     -0.00000
     11       4.9381     -0.00000
     12       5.7070     -0.00000
     13       6.6053     -0.00000
     14       7.3822     -0.00000
     15       7.4969     -0.00000
     16       8.9287      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0050      1.00000
      2      -4.1738      1.00000
      3      -2.7305      1.00000
      4      -0.8345      1.00000
      5      -0.0087      1.00000
      6       0.6779      1.00000
      7       1.6825      1.00000
      8       2.5644      1.00000
      9       4.1225     -0.00000
     10       4.3411     -0.00000
     11       4.9381     -0.00000
     12       5.7070     -0.00000
     13       6.6053     -0.00000
     14       7.3822     -0.00000
     15       7.4969     -0.00000
     16       8.8574      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0050      1.00000
      2      -4.1738      1.00000
      3      -2.7306      1.00000
      4      -0.8345      1.00000
      5      -0.0087      1.00000
      6       0.6779      1.00000
      7       1.6825      1.00000
      8       2.5644      1.00000
      9       4.1225     -0.00000
     10       4.3411     -0.00000
     11       4.9381     -0.00000
     12       5.7070     -0.00000
     13       6.6053     -0.00000
     14       7.3822     -0.00000
     15       7.4969     -0.00000
     16       8.9266      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0050      1.00000
      2      -4.1738      1.00000
      3      -2.7305      1.00000
      4      -0.8345      1.00000
      5      -0.0087      1.00000
      6       0.6779      1.00000
      7       1.6825      1.00000
      8       2.5644      1.00000
      9       4.1225     -0.00000
     10       4.3411     -0.00000
     11       4.9381     -0.00000
     12       5.7070     -0.00000
     13       6.6053     -0.00000
     14       7.3822     -0.00000
     15       7.4969     -0.00000
     16       8.9341      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8034      1.00000
      2      -0.7993      1.00000
      3      -0.7695      1.00000
      4      -0.0346      1.00000
      5      -0.0014      1.00000
      6       0.0044      1.00000
      7       1.0781      1.00000
      8       1.0877      1.00000
      9       1.7769      1.00000
     10       2.7275      1.00002
     11       4.1580     -0.00000
     12       4.1584     -0.00000
     13       5.9694     -0.00000
     14       5.9835     -0.00000
     15       5.9983     -0.00000
     16       8.0722     -0.00000
 Fermi energy:         3.3831997572

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8632      1.00000
      2     -10.0423      1.00000
      3      -8.5943      1.00000
      4      -6.7060      1.00000
      5      -4.3414      1.00000
      6      -1.5568      1.00000
      7       1.5766      1.00000
      8       4.6491     -0.00000
      9       5.3987     -0.00000
     10       7.9251     -0.00000
     11       7.9891     -0.00000
     12      11.8930      0.00000
     13      12.1849      0.00000
     14      16.0818      0.00000
     15      16.0988      0.00000
     16      16.1356      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0294      1.00000
      2      -9.2065      1.00000
      3      -7.7557      1.00000
      4      -5.8558      1.00000
      5      -3.4774      1.00000
      6      -0.7098      1.00000
      7       2.4245      1.00000
      8       5.3650     -0.00000
      9       6.0921     -0.00000
     10       8.4814     -0.00000
     11       8.6277     -0.00000
     12       9.7265      0.00000
     13      10.2196      0.00000
     14      11.3843      0.00000
     15      12.5059      0.00000
     16      12.7999      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0294      1.00000
      2      -9.2065      1.00000
      3      -7.7557      1.00000
      4      -5.8558      1.00000
      5      -3.4774      1.00000
      6      -0.7098      1.00000
      7       2.4245      1.00000
      8       5.3650     -0.00000
      9       6.0921     -0.00000
     10       8.4814     -0.00000
     11       8.6277     -0.00000
     12       9.7265      0.00000
     13      10.2196      0.00000
     14      11.3843      0.00000
     15      12.5051      0.00000
     16      12.7950      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0294      1.00000
      2      -9.2065      1.00000
      3      -7.7557      1.00000
      4      -5.8558      1.00000
      5      -3.4774      1.00000
      6      -0.7098      1.00000
      7       2.4245      1.00000
      8       5.3650     -0.00000
      9       6.0921     -0.00000
     10       8.4814     -0.00000
     11       8.6277     -0.00000
     12       9.7265      0.00000
     13      10.2196      0.00000
     14      11.3843      0.00000
     15      12.5060      0.00000
     16      12.7972      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5249      1.00000
      2      -6.6943      1.00000
      3      -5.2378      1.00000
      4      -3.3099      1.00000
      5      -0.9390      1.00000
      6       1.6280      1.00000
      7       2.5383      1.00000
      8       3.4625      0.18919
      9       4.7785     -0.00000
     10       5.1085     -0.00000
     11       6.5819     -0.00000
     12       7.6768     -0.00000
     13       8.1997     -0.00000
     14       8.6988     -0.00000
     15      10.5211      0.00000
     16      10.8362      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5249      1.00000
      2      -6.6943      1.00000
      3      -5.2378      1.00000
      4      -3.3099      1.00000
      5      -0.9390      1.00000
      6       1.6280      1.00000
      7       2.5383      1.00000
      8       3.4625      0.18916
      9       4.7785     -0.00000
     10       5.1085     -0.00000
     11       6.5819     -0.00000
     12       7.6768     -0.00000
     13       8.1997     -0.00000
     14       8.6988     -0.00000
     15      10.5206      0.00000
     16      10.8321      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5249      1.00000
      2      -6.6943      1.00000
      3      -5.2378      1.00000
      4      -3.3099      1.00000
      5      -0.9390      1.00000
      6       1.6280      1.00000
      7       2.5383      1.00000
      8       3.4625      0.18914
      9       4.7785     -0.00000
     10       5.1085     -0.00000
     11       6.5819     -0.00000
     12       7.6768     -0.00000
     13       8.1997     -0.00000
     14       8.6988     -0.00000
     15      10.5214      0.00000
     16      10.8369      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3458      1.00000
      2      -3.3338      1.00000
      3      -2.5194      1.00000
      4      -2.4876      1.00000
      5      -1.3014      1.00000
      6      -0.8985      1.00000
      7       0.7068      1.00000
      8       1.4387      1.00000
      9       3.3589      0.58925
     10       3.5161      0.04860
     11       5.7218     -0.00000
     12       6.0552     -0.00000
     13       8.3672     -0.00000
     14       8.8665      0.00000
     15      10.3014      0.00000
     16      10.5694      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3457      1.00000
      2      -3.3338      1.00000
      3      -2.5194      1.00000
      4      -2.4876      1.00000
      5      -1.3014      1.00000
      6      -0.8985      1.00000
      7       0.7068      1.00000
      8       1.4387      1.00000
      9       3.3589      0.58924
     10       3.5161      0.04861
     11       5.7218     -0.00000
     12       6.0552     -0.00000
     13       8.3672     -0.00000
     14       8.8665      0.00000
     15      10.3013      0.00000
     16      10.5693      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3457      1.00000
      2      -3.3338      1.00000
      3      -2.5194      1.00000
      4      -2.4876      1.00000
      5      -1.3014      1.00000
      6      -0.8985      1.00000
      7       0.7068      1.00000
      8       1.4387      1.00000
      9       3.3589      0.58919
     10       3.5161      0.04861
     11       5.7218     -0.00000
     12       6.0552     -0.00000
     13       8.3672     -0.00000
     14       8.8665      0.00000
     15      10.3013      0.00000
     16      10.5694      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3598      1.00000
      2      -7.5329      1.00000
      3      -6.0779      1.00000
      4      -4.1555      1.00000
      5      -1.7678      1.00000
      6       0.9588      1.00000
      7       3.9444     -0.00026
      8       6.0426     -0.00000
      9       6.5058     -0.00000
     10       7.1993     -0.00000
     11       7.3404     -0.00000
     12       7.4179     -0.00000
     13       7.5857     -0.00000
     14       8.3665     -0.00000
     15       8.7484     -0.00000
     16      10.0707      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3598      1.00000
      2      -7.5329      1.00000
      3      -6.0779      1.00000
      4      -4.1555      1.00000
      5      -1.7678      1.00000
      6       0.9588      1.00000
      7       3.9444     -0.00026
      8       6.0426     -0.00000
      9       6.5058     -0.00000
     10       7.1993     -0.00000
     11       7.3404     -0.00000
     12       7.4179     -0.00000
     13       7.5857     -0.00000
     14       8.3665     -0.00000
     15       8.7484     -0.00000
     16      10.0698      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3598      1.00000
      2      -7.5329      1.00000
      3      -6.0779      1.00000
      4      -4.1555      1.00000
      5      -1.7678      1.00000
      6       0.9588      1.00000
      7       3.9444     -0.00026
      8       6.0426     -0.00000
      9       6.5058     -0.00000
     10       7.1993     -0.00000
     11       7.3404     -0.00000
     12       7.4179     -0.00000
     13       7.5857     -0.00000
     14       8.3665     -0.00000
     15       8.7484     -0.00000
     16      10.0703      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0060      1.00000
      2      -4.1752      1.00000
      3      -2.7315      1.00000
      4      -0.8356      1.00000
      5      -0.0097      1.00000
      6       0.6762      1.00000
      7       1.6809      1.00000
      8       2.5630      1.00000
      9       4.1209     -0.00000
     10       4.3404     -0.00000
     11       4.9372     -0.00000
     12       5.7056     -0.00000
     13       6.6037     -0.00000
     14       7.3810     -0.00000
     15       7.4962     -0.00000
     16       8.8673      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0060      1.00000
      2      -4.1752      1.00000
      3      -2.7315      1.00000
      4      -0.8356      1.00000
      5      -0.0097      1.00000
      6       0.6762      1.00000
      7       1.6809      1.00000
      8       2.5630      1.00000
      9       4.1210     -0.00000
     10       4.3404     -0.00000
     11       4.9372     -0.00000
     12       5.7056     -0.00000
     13       6.6037     -0.00000
     14       7.3810     -0.00000
     15       7.4962     -0.00000
     16       8.8509      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0060      1.00000
      2      -4.1752      1.00000
      3      -2.7315      1.00000
      4      -0.8356      1.00000
      5      -0.0097      1.00000
      6       0.6762      1.00000
      7       1.6809      1.00000
      8       2.5630      1.00000
      9       4.1210     -0.00000
     10       4.3404     -0.00000
     11       4.9372     -0.00000
     12       5.7056     -0.00000
     13       6.6037     -0.00000
     14       7.3810     -0.00000
     15       7.4962     -0.00000
     16       8.8688      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0060      1.00000
      2      -4.1752      1.00000
      3      -2.7315      1.00000
      4      -0.8356      1.00000
      5      -0.0097      1.00000
      6       0.6762      1.00000
      7       1.6809      1.00000
      8       2.5630      1.00000
      9       4.1209     -0.00000
     10       4.3404     -0.00000
     11       4.9372     -0.00000
     12       5.7056     -0.00000
     13       6.6037     -0.00000
     14       7.3810     -0.00000
     15       7.4962     -0.00000
     16       8.9015      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0060      1.00000
      2      -4.1752      1.00000
      3      -2.7315      1.00000
      4      -0.8356      1.00000
      5      -0.0097      1.00000
      6       0.6762      1.00000
      7       1.6809      1.00000
      8       2.5630      1.00000
      9       4.1210     -0.00000
     10       4.3404     -0.00000
     11       4.9372     -0.00000
     12       5.7056     -0.00000
     13       6.6037     -0.00000
     14       7.3810     -0.00000
     15       7.4962     -0.00000
     16       8.8575      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0060      1.00000
      2      -4.1752      1.00000
      3      -2.7315      1.00000
      4      -0.8356      1.00000
      5      -0.0097      1.00000
      6       0.6762      1.00000
      7       1.6809      1.00000
      8       2.5630      1.00000
      9       4.1210     -0.00000
     10       4.3404     -0.00000
     11       4.9372     -0.00000
     12       5.7055     -0.00000
     13       6.6037     -0.00000
     14       7.3810     -0.00000
     15       7.4962     -0.00000
     16       8.8918      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8045      1.00000
      2      -0.8004      1.00000
      3      -0.7701      1.00000
      4      -0.0357      1.00000
      5      -0.0029      1.00000
      6       0.0028      1.00000
      7       1.0771      1.00000
      8       1.0866      1.00000
      9       1.7765      1.00000
     10       2.7272      1.00002
     11       4.1561     -0.00000
     12       4.1576     -0.00000
     13       5.9672     -0.00000
     14       5.9814     -0.00000
     15       5.9974     -0.00000
     16       8.0688     -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  15.760  -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  15.760
 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  -0.004  -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  15.760  -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  15.760
 total augmentation occupancy for first ion, spin component:           1
117.248 -62.615  -0.000  -0.092   0.000   0.000  -0.022  -0.000
-62.615  33.440   0.000   0.040  -0.000  -0.000   0.013   0.000
 -0.000   0.000   2.093   0.000   0.000  -0.325  -0.000  -0.000
 -0.092   0.040   0.000   1.677  -0.000  -0.000  -0.258   0.000
  0.000  -0.000   0.000  -0.000   2.093  -0.000   0.000  -0.325
  0.000  -0.000  -0.325  -0.000  -0.000   0.051   0.000   0.000
 -0.022   0.013  -0.000  -0.258   0.000   0.000   0.040  -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
 -0.024   0.013   0.000   0.004  -0.000  -0.000  -0.001   0.000
  0.013  -0.007  -0.000  -0.002   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.004  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     33.7390: real time     33.9757
    FORNL :  cpu time      0.3808: real time      0.3854
    FORCOR:  cpu time      1.9678: 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
 -----------------------------------------------------------------------------------------------
   0.263E-04 -.446E-05 0.182E+03   0.433E-13 0.311E-13 -.181E+03   -.259E-04 0.510E-05 -.127E+01
   -.597E-05 0.153E-04 0.890E+02   -.497E-14 -.381E-14 -.899E+02   0.122E-04 -.185E-04 0.871E+00
   -.161E-06 0.125E-06 -.445E+00   -.129E-12 -.764E-13 0.406E+00   -.475E-05 0.208E-05 0.520E-01
   0.170E-04 -.566E-05 -.892E+02   0.129E-12 0.834E-13 0.901E+02   -.111E-04 0.911E-05 -.871E+00
   0.111E-03 -.256E-04 -.181E+03   -.478E-13 -.312E-13 0.180E+03   -.128E-03 0.309E-04 0.121E+01
 -----------------------------------------------------------------------------------------------
   0.157E-03 -.210E-04 -.505E-02   -.971E-14 0.313E-14 -.568E-13   -.157E-03 0.287E-04 -.126E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000002     -0.000001     -0.076896
      0.00000      0.00000      2.32227         0.000007     -0.000005      0.003721
      1.42873      0.82488      4.67387        -0.000003      0.000001      0.015832
      2.85746      1.64976      7.03644         0.000008      0.000002      0.015498
      0.00000      0.00000      9.37282        -0.000014      0.000003      0.041844
 -----------------------------------------------------------------------------------
    total drift:                               -0.000005      0.000009     -0.018356


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.14747338 eV

  energy  without entropy=      -14.13739480  energy(sigma->0) =      -14.14411385
 
 d Force = 0.1246612E-02[ 0.120E-02, 0.130E-02]  d Energy = 0.1244592E-02 0.202E-05
 d Force = 0.4350577E+01[ 0.434E+01, 0.436E+01]  d Ewald  = 0.4350578E+01-0.567E-06


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


    POTLOK:  cpu time      1.9712: real time      1.9817


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


 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=  34.6095
 eigenvalue spectrum of G is 34.6095


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


    WAVPRE:  cpu time      0.0062: real time      0.0620
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0341: real time      0.0342
    POTLOK:  cpu time      1.9695: real time      1.9806
    EDDIAG:  cpu time     40.8385: real time     41.1618
    CHARGE:  cpu time      0.1161: real time      0.1172
 writing wavefunctions
     LOOP+:  cpu time    682.9789: real time    688.4749


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


    POTLOK:  cpu time      0.7242: real time      0.7296
    SETDIJ:  cpu time      1.2310: real time      1.2361
    TRIAL :  cpu time     41.2350: real time     41.5558
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1158: real time      0.1170
    --------------------------------------------
      LOOP:  cpu time     43.3103: real time     43.6435

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8334078E-01  (-0.6106155E-01)
 number of electron      15.0000000 magnetization      -0.0021471
 augmentation part       -0.0046903 magnetization       0.0000095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.17625525
  -Hartree energ DENC   =      -685.48039207
  -exchange      EXHF   =        33.27879329
  -V(xc)+E(xc)   XCENC  =       -83.56929263
  PAW double counting   =    101811.36396569  -101710.40996806
  entropy T*S    EENTRO =        -0.00655767
  eigenvalues    EBANDS =       -30.99757927
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.06412398 eV

  energy without entropy =      -14.05756632  energy(sigma->0) =      -14.06193810
  exchange ACFDT corr.  =        -0.00786038  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7288
    SETDIJ:  cpu time      1.2326: real time      1.2377
    TRIAL :  cpu time     40.8902: real time     41.2096
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1158: real time      0.1170
    --------------------------------------------
      LOOP:  cpu time     42.9640: real time     43.2952

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3314648E-01  (-0.3896068E-01)
 number of electron      15.0000000 magnetization      -0.0020205
 augmentation part       -0.0045605 magnetization       0.0000135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.17625525
  -Hartree energ DENC   =      -682.05652337
  -exchange      EXHF   =        33.26206232
  -V(xc)+E(xc)   XCENC  =       -83.57585738
  PAW double counting   =    101678.29856162  -101577.34430254
  entropy T*S    EENTRO =        -0.00587422
  eigenvalues    EBANDS =       -34.43229294
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.09727047 eV

  energy without entropy =      -14.09139625  energy(sigma->0) =      -14.09531239
  exchange ACFDT corr.  =        -0.00722946  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7236: real time      0.7290
    SETDIJ:  cpu time      1.2319: real time      1.2369
    TRIAL :  cpu time     41.0477: real time     41.3691
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1160: real time      0.1171
    --------------------------------------------
      LOOP:  cpu time     43.1209: real time     43.4538

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2594626E-01  (-0.1792642E-01)
 number of electron      15.0000000 magnetization      -0.0019443
 augmentation part       -0.0044497 magnetization       0.0000165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.17625525
  -Hartree energ DENC   =      -680.08567864
  -exchange      EXHF   =        33.24865418
  -V(xc)+E(xc)   XCENC  =       -83.58111808
  PAW double counting   =    101624.27858273  -101523.32425577
  entropy T*S    EENTRO =        -0.00567260
  eigenvalues    EBANDS =       -36.41116641
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.12321672 eV

  energy without entropy =      -14.11754413  energy(sigma->0) =      -14.12132586
  exchange ACFDT corr.  =        -0.00662686  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7248: real time      0.7302
    SETDIJ:  cpu time      1.2266: real time      1.2316
    TRIAL :  cpu time     41.0048: real time     41.3315
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1164: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time     43.0744: real time     43.4127

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1241174E-01  (-0.1258857E-01)
 number of electron      15.0000000 magnetization      -0.0018983
 augmentation part       -0.0043742 magnetization       0.0000163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.17625525
  -Hartree energ DENC   =      -680.60719999
  -exchange      EXHF   =        33.24532710
  -V(xc)+E(xc)   XCENC  =       -83.58250041
  PAW double counting   =    101665.05791333  -101564.10402821
  entropy T*S    EENTRO =        -0.00572324
  eigenvalues    EBANDS =       -35.89710718
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.13562846 eV

  energy without entropy =      -14.12990522  energy(sigma->0) =      -14.13372072
  exchange ACFDT corr.  =        -0.00642543  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7245: real time      0.7298
    SETDIJ:  cpu time      1.2386: real time      1.2438
    TRIAL :  cpu time     41.2593: real time     41.5810
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1160: real time      0.1171
    --------------------------------------------
      LOOP:  cpu time     43.3400: real time     43.6734

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7134275E-02  (-0.5021600E-02)
 number of electron      15.0000000 magnetization      -0.0018458
 augmentation part       -0.0043079 magnetization       0.0000141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.17625525
  -Hartree energ DENC   =      -681.63975232
  -exchange      EXHF   =        33.24751182
  -V(xc)+E(xc)   XCENC  =       -83.58184804
  PAW double counting   =    101774.94634439  -101673.99306554
  entropy T*S    EENTRO =        -0.00567552
  eigenvalues    EBANDS =       -34.87386931
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14276274 eV

  energy without entropy =      -14.13708722  energy(sigma->0) =      -14.14087090
  exchange ACFDT corr.  =        -0.00644780  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7244: real time      0.7299
    SETDIJ:  cpu time      1.2326: real time      1.2377
    TRIAL :  cpu time     40.8806: real time     41.1984
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1162: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time     42.9558: real time     43.2852

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3751049E-02  (-0.2842673E-02)
 number of electron      15.0000000 magnetization      -0.0017870
 augmentation part       -0.0042364 magnetization       0.0000110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.17625525
  -Hartree energ DENC   =      -681.81046666
  -exchange      EXHF   =        33.24994831
  -V(xc)+E(xc)   XCENC  =       -83.58118601
  PAW double counting   =    101950.64185156  -101849.68920399
  entropy T*S    EENTRO =        -0.00555391
  eigenvalues    EBANDS =       -34.70942098
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14651379 eV

  energy without entropy =      -14.14095987  energy(sigma->0) =      -14.14466248
  exchange ACFDT corr.  =        -0.00640382  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7286
    SETDIJ:  cpu time      1.2451: real time      1.2502
    TRIAL :  cpu time     40.8716: real time     41.1903
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1160: real time      0.1171
    --------------------------------------------
      LOOP:  cpu time     42.9575: real time     43.2879

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1669766E-02  (-0.1608003E-02)
 number of electron      15.0000000 magnetization      -0.0017298
 augmentation part       -0.0041561 magnetization       0.0000082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.17625525
  -Hartree energ DENC   =      -681.47262683
  -exchange      EXHF   =        33.25133499
  -V(xc)+E(xc)   XCENC  =       -83.58087845
  PAW double counting   =    102159.68667081  -102058.73428503
  entropy T*S    EENTRO =        -0.00545824
  eigenvalues    EBANDS =       -35.05048462
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14818355 eV

  energy without entropy =      -14.14272531  energy(sigma->0) =      -14.14636414
  exchange ACFDT corr.  =        -0.00630469  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7238: real time      0.7292
    SETDIJ:  cpu time      1.2469: real time      1.2522
    TRIAL :  cpu time     41.3588: real time     41.6791
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1151: real time      0.1162
    --------------------------------------------
      LOOP:  cpu time     43.4463: real time     43.7785

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1041357E-02  (-0.8347863E-03)
 number of electron      15.0000000 magnetization      -0.0016739
 augmentation part       -0.0040689 magnetization       0.0000066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.17625525
  -Hartree energ DENC   =      -681.36809279
  -exchange      EXHF   =        33.25245116
  -V(xc)+E(xc)   XCENC  =       -83.58057682
  PAW double counting   =    102376.93929327  -102275.98707185
  entropy T*S    EENTRO =        -0.00537441
  eigenvalues    EBANDS =       -35.15740913
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14922491 eV

  energy without entropy =      -14.14385050  energy(sigma->0) =      -14.14743344
  exchange ACFDT corr.  =        -0.00622275  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7246: real time      0.7299
    SETDIJ:  cpu time      1.2474: real time      1.2525
    TRIAL :  cpu time     41.1903: real time     41.5097
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1151: real time      0.1162
    --------------------------------------------
      LOOP:  cpu time     43.2791: real time     43.6102

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6795006E-03  (-0.6322288E-03)
 number of electron      15.0000000 magnetization      -0.0016175
 augmentation part       -0.0039818 magnetization       0.0000060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.17625525
  -Hartree energ DENC   =      -681.56700004
  -exchange      EXHF   =        33.25337126
  -V(xc)+E(xc)   XCENC  =       -83.58029174
  PAW double counting   =    102591.77228854  -102490.82013568
  entropy T*S    EENTRO =        -0.00527289
  eigenvalues    EBANDS =       -34.96040183
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14990441 eV

  energy without entropy =      -14.14463152  energy(sigma->0) =      -14.14814678
  exchange ACFDT corr.  =        -0.00614422  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7286
    SETDIJ:  cpu time      1.2476: real time      1.2527
    TRIAL :  cpu time     41.2521: real time     41.5722
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1151: real time      0.1162
    --------------------------------------------
      LOOP:  cpu time     43.3395: real time     43.6715

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4159947E-03  (-0.3407956E-03)
 number of electron      15.0000000 magnetization      -0.0015617
 augmentation part       -0.0039003 magnetization       0.0000061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.17625525
  -Hartree energ DENC   =      -681.71933099
  -exchange      EXHF   =        33.25357308
  -V(xc)+E(xc)   XCENC  =       -83.58026216
  PAW double counting   =    102790.15499365  -102689.20276085
  entropy T*S    EENTRO =        -0.00515916
  eigenvalues    EBANDS =       -34.80889973
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15032040 eV

  energy without entropy =      -14.14516125  energy(sigma->0) =      -14.14860068
  exchange ACFDT corr.  =        -0.00605153  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7240: real time      0.7294
    SETDIJ:  cpu time      1.2497: real time      1.2548
    TRIAL :  cpu time     41.3359: real time     41.6580
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1150: real time      0.1161
    --------------------------------------------
      LOOP:  cpu time     43.4261: real time     43.7600

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2619819E-03  (-0.1714740E-03)
 number of electron      15.0000000 magnetization      -0.0015087
 augmentation part       -0.0038298 magnetization       0.0000065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.17625525
  -Hartree energ DENC   =      -681.66290781
  -exchange      EXHF   =        33.25312449
  -V(xc)+E(xc)   XCENC  =       -83.58047912
  PAW double counting   =    102965.79620463  -102864.84397529
  entropy T*S    EENTRO =        -0.00505251
  eigenvalues    EBANDS =       -34.86502961
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15058239 eV

  energy without entropy =      -14.14552988  energy(sigma->0) =      -14.14889822
  exchange ACFDT corr.  =        -0.00595342  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7291
    SETDIJ:  cpu time      1.2486: real time      1.2537
    TRIAL :  cpu time     41.3175: real time     41.6369
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1145: real time      0.1157
    --------------------------------------------
      LOOP:  cpu time     43.4061: real time     43.7372

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1250822E-03  (-0.9830739E-04)
 number of electron      15.0000000 magnetization      -0.0014600
 augmentation part       -0.0037701 magnetization       0.0000069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.17625525
  -Hartree energ DENC   =      -681.53529756
  -exchange      EXHF   =        33.25267208
  -V(xc)+E(xc)   XCENC  =       -83.58070953
  PAW double counting   =    103117.97676329  -103017.02455244
  entropy T*S    EENTRO =        -0.00497266
  eigenvalues    EBANDS =       -34.99217029
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15070747 eV

  energy without entropy =      -14.14573480  energy(sigma->0) =      -14.14904991
  exchange ACFDT corr.  =        -0.00586391  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(  13)  ---------------------------------------


    POTLOK:  cpu time      0.7230: real time      0.7283
    SETDIJ:  cpu time      1.2496: real time      1.2547
    TRIAL :  cpu time     41.1777: real time     41.4958
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1152: real time      0.1163
    --------------------------------------------
      LOOP:  cpu time     43.2672: real time     43.5969

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6600142E-04  (-0.4513825E-04)
 number of electron      15.0000000 magnetization      -0.0014151
 augmentation part       -0.0037203 magnetization       0.0000071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.17625525
  -Hartree energ DENC   =      -681.49580869
  -exchange      EXHF   =        33.25262564
  -V(xc)+E(xc)   XCENC  =       -83.58079190
  PAW double counting   =    103250.57946121  -103149.62737677
  entropy T*S    EENTRO =        -0.00491943
  eigenvalues    EBANDS =       -35.03154979
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15077347 eV

  energy without entropy =      -14.14585404  energy(sigma->0) =      -14.14913366
  exchange ACFDT corr.  =        -0.00579664  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(  14)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7291
    SETDIJ:  cpu time      1.2484: real time      1.2532
    TRIAL :  cpu time     41.1759: real time     41.4946
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1149: real time      0.1160
    --------------------------------------------
      LOOP:  cpu time     43.2646: real time     43.5946

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3539748E-04  (-0.2434952E-04)
 number of electron      15.0000000 magnetization      -0.0013724
 augmentation part       -0.0036779 magnetization       0.0000070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.17625525
  -Hartree energ DENC   =      -681.54298459
  -exchange      EXHF   =        33.25287671
  -V(xc)+E(xc)   XCENC  =       -83.58075734
  PAW double counting   =    103364.43743951  -103263.48536984
  entropy T*S    EENTRO =        -0.00487381
  eigenvalues    EBANDS =       -34.98473339
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15080887 eV

  energy without entropy =      -14.14593505  energy(sigma->0) =      -14.14918426
  exchange ACFDT corr.  =        -0.00575101  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(  15)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7290
    SETDIJ:  cpu time      1.2477: real time      1.2528
    TRIAL :  cpu time     41.3160: real time     41.6371
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1150: real time      0.1162
    --------------------------------------------
      LOOP:  cpu time     43.4040: real time     43.7368

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1712584E-04  (-0.1627820E-04)
 number of electron      15.0000000 magnetization      -0.0013310
 augmentation part       -0.0036418 magnetization       0.0000065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.17625525
  -Hartree energ DENC   =      -681.58757463
  -exchange      EXHF   =        33.25312388
  -V(xc)+E(xc)   XCENC  =       -83.58071963
  PAW double counting   =    103462.52360332  -103361.57161781
  entropy T*S    EENTRO =        -0.00482584
  eigenvalues    EBANDS =       -34.94040680
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15082599 eV

  energy without entropy =      -14.14600015  energy(sigma->0) =      -14.14921738
  exchange ACFDT corr.  =        -0.00571207  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7243: real time      0.7297
    SETDIJ:  cpu time      1.2485: real time      1.2537
    TRIAL :  cpu time     40.9459: real time     41.2624
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1153: real time      0.1164
    --------------------------------------------
      LOOP:  cpu time     43.0357: real time     43.3638

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1284861E-04  (-0.9932791E-05)
 number of electron      15.0000000 magnetization      -0.0012910
 augmentation part       -0.0036101 magnetization       0.0000060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.17625525
  -Hartree energ DENC   =      -681.58701784
  -exchange      EXHF   =        33.25321981
  -V(xc)+E(xc)   XCENC  =       -83.58073313
  PAW double counting   =    103546.45557607  -103445.50366722
  entropy T*S    EENTRO =        -0.00478043
  eigenvalues    EBANDS =       -34.94103019
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15083884 eV

  energy without entropy =      -14.14605841  energy(sigma->0) =      -14.14924537
  exchange ACFDT corr.  =        -0.00567196  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(  17)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7288
    SETDIJ:  cpu time      1.2502: real time      1.2554
    TRIAL :  cpu time     41.1962: real time     41.5152
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.7971: real time     41.1187
    CHARGE:  cpu time      0.1145: real time      0.1156
    --------------------------------------------
      LOOP:  cpu time     84.0833: real time     84.7356

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8302246E-05  (-0.7247780E-05)
 number of electron      15.0000000 magnetization      -0.0012528
 augmentation part       -0.0035818 magnetization       0.0000054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.17625525
  -Hartree energ DENC   =      -681.56644805
  -exchange      EXHF   =        33.25320973
  -V(xc)+E(xc)   XCENC  =       -83.58077377
  PAW double counting   =    103618.77487230  -103517.82301587
  entropy T*S    EENTRO =        -0.00474235
  eigenvalues    EBANDS =       -34.96155683
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15084714 eV

  energy without entropy =      -14.14610479  energy(sigma->0) =      -14.14926636
  exchange ACFDT corr.  =        -0.00563441  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1179


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7626       2 -69.8569       3 -69.6097       4 -69.8807       5 -69.7907
 
 
 
 E-fermi :   3.3898     XC(G=0):  -5.1264     alpha+bet : -8.9779

 Fermi energy:         3.3897762218

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8061      1.00000
      2      -9.9850      1.00000
      3      -8.5524      1.00000
      4      -6.7051      1.00000
      5      -4.3670      1.00000
      6      -1.5545      1.00000
      7       1.5451      1.00000
      8       4.6013     -0.00000
      9       5.3779     -0.00000
     10       7.9102     -0.00000
     11       7.9619     -0.00000
     12      11.8837      0.00000
     13      12.1619      0.00000
     14      16.1398      0.00000
     15      16.1546      0.00000
     16      16.1573      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9720      1.00000
      2      -9.1486      1.00000
      3      -7.7137      1.00000
      4      -5.8552      1.00000
      5      -3.5045      1.00000
      6      -0.7078      1.00000
      7       2.3935      1.00000
      8       5.3200     -0.00000
      9       6.0717     -0.00000
     10       8.4755     -0.00000
     11       8.6076     -0.00000
     12       9.7707      0.00000
     13      10.2822      0.00000
     14      11.4260      0.00000
     15      12.4912      0.00000
     16      12.7741      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9720      1.00000
      2      -9.1486      1.00000
      3      -7.7137      1.00000
      4      -5.8552      1.00000
      5      -3.5045      1.00000
      6      -0.7078      1.00000
      7       2.3935      1.00000
      8       5.3200     -0.00000
      9       6.0717     -0.00000
     10       8.4755     -0.00000
     11       8.6076     -0.00000
     12       9.7707      0.00000
     13      10.2822      0.00000
     14      11.4259      0.00000
     15      12.5005      0.00000
     16      12.7881      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9720      1.00000
      2      -9.1486      1.00000
      3      -7.7137      1.00000
      4      -5.8552      1.00000
      5      -3.5045      1.00000
      6      -0.7078      1.00000
      7       2.3935      1.00000
      8       5.3200     -0.00000
      9       6.0717     -0.00000
     10       8.4755     -0.00000
     11       8.6076     -0.00000
     12       9.7707      0.00000
     13      10.2822      0.00000
     14      11.4260      0.00000
     15      12.4919      0.00000
     16      12.7848      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4662      1.00000
      2      -6.6339      1.00000
      3      -5.1953      1.00000
      4      -3.3101      1.00000
      5      -0.9700      1.00000
      6       1.6383      1.00000
      7       2.5925      1.00000
      8       3.5358      0.03150
      9       4.8181     -0.00000
     10       5.0860     -0.00000
     11       6.5840     -0.00000
     12       7.6313     -0.00000
     13       8.1799     -0.00000
     14       8.6725     -0.00000
     15      10.5074      0.00000
     16      10.8118      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4662      1.00000
      2      -6.6339      1.00000
      3      -5.1953      1.00000
      4      -3.3101      1.00000
      5      -0.9700      1.00000
      6       1.6384      1.00000
      7       2.5925      1.00000
      8       3.5358      0.03154
      9       4.8181     -0.00000
     10       5.0859     -0.00000
     11       6.5840     -0.00000
     12       7.6313     -0.00000
     13       8.1799     -0.00000
     14       8.6725     -0.00000
     15      10.5071      0.00000
     16      10.8058      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4662      1.00000
      2      -6.6339      1.00000
      3      -5.1953      1.00000
      4      -3.3101      1.00000
      5      -0.9700      1.00000
      6       1.6384      1.00000
      7       2.5925      1.00000
      8       3.5358      0.03152
      9       4.8181     -0.00000
     10       5.0860     -0.00000
     11       6.5840     -0.00000
     12       7.6313     -0.00000
     13       8.1799     -0.00000
     14       8.6725     -0.00000
     15      10.5083      0.00000
     16      10.8112      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2814      1.00000
      2      -3.2727      1.00000
      3      -2.4491      1.00000
      4      -2.4202      1.00000
      5      -1.2533      1.00000
      6      -0.8565      1.00000
      7       0.7088      1.00000
      8       1.4338      1.00000
      9       3.3152      0.78497
     10       3.4826      0.14546
     11       5.7178     -0.00000
     12       6.0502     -0.00000
     13       8.3291     -0.00000
     14       8.8421     -0.00000
     15      10.3583      0.00000
     16      10.5642      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2814      1.00000
      2      -3.2727      1.00000
      3      -2.4491      1.00000
      4      -2.4202      1.00000
      5      -1.2533      1.00000
      6      -0.8565      1.00000
      7       0.7088      1.00000
      8       1.4338      1.00000
      9       3.3152      0.78517
     10       3.4826      0.14547
     11       5.7178     -0.00000
     12       6.0502     -0.00000
     13       8.3291     -0.00000
     14       8.8421     -0.00000
     15      10.3585      0.00000
     16      10.5646      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2814      1.00000
      2      -3.2727      1.00000
      3      -2.4491      1.00000
      4      -2.4202      1.00000
      5      -1.2533      1.00000
      6      -0.8565      1.00000
      7       0.7088      1.00000
      8       1.4338      1.00000
      9       3.3152      0.78513
     10       3.4826      0.14544
     11       5.7178     -0.00000
     12       6.0502     -0.00000
     13       8.3291     -0.00000
     14       8.8421     -0.00000
     15      10.3583      0.00000
     16      10.5641      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3018      1.00000
      2      -7.4737      1.00000
      3      -6.0355      1.00000
      4      -4.1553      1.00000
      5      -1.7973      1.00000
      6       0.9603      1.00000
      7       3.9210     -0.00055
      8       6.0733     -0.00000
      9       6.5550     -0.00000
     10       7.2607     -0.00000
     11       7.3329     -0.00000
     12       7.4791     -0.00000
     13       7.5728     -0.00000
     14       8.4110     -0.00000
     15       8.7853     -0.00000
     16      10.0633      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3018      1.00000
      2      -7.4737      1.00000
      3      -6.0355      1.00000
      4      -4.1553      1.00000
      5      -1.7973      1.00000
      6       0.9603      1.00000
      7       3.9210     -0.00055
      8       6.0734     -0.00000
      9       6.5550     -0.00000
     10       7.2606     -0.00000
     11       7.3329     -0.00000
     12       7.4791     -0.00000
     13       7.5728     -0.00000
     14       8.4110     -0.00000
     15       8.7853     -0.00000
     16      10.0599      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3018      1.00000
      2      -7.4737      1.00000
      3      -6.0355      1.00000
      4      -4.1553      1.00000
      5      -1.7973      1.00000
      6       0.9603      1.00000
      7       3.9210     -0.00055
      8       6.0733     -0.00000
      9       6.5550     -0.00000
     10       7.2607     -0.00000
     11       7.3329     -0.00000
     12       7.4791     -0.00000
     13       7.5728     -0.00000
     14       8.4110     -0.00000
     15       8.7853     -0.00000
     16      10.0558      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9460      1.00000
      2      -4.1123      1.00000
      3      -2.6872      1.00000
      4      -0.8312      1.00000
      5       0.0501      1.00000
      6       0.7280      1.00000
      7       1.6813      1.00000
      8       2.5934      1.00000
      9       4.1323     -0.00000
     10       4.3439     -0.00000
     11       4.9833     -0.00000
     12       5.7460     -0.00000
     13       6.6023     -0.00000
     14       7.3886     -0.00000
     15       7.4765     -0.00000
     16       8.8723      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9460      1.00000
      2      -4.1123      1.00000
      3      -2.6872      1.00000
      4      -0.8312      1.00000
      5       0.0501      1.00000
      6       0.7280      1.00000
      7       1.6813      1.00000
      8       2.5933      1.00000
      9       4.1323     -0.00000
     10       4.3439     -0.00000
     11       4.9833     -0.00000
     12       5.7460     -0.00000
     13       6.6022     -0.00000
     14       7.3886     -0.00000
     15       7.4765     -0.00000
     16       8.8719      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9460      1.00000
      2      -4.1123      1.00000
      3      -2.6872      1.00000
      4      -0.8312      1.00000
      5       0.0501      1.00000
      6       0.7280      1.00000
      7       1.6813      1.00000
      8       2.5933      1.00000
      9       4.1323     -0.00000
     10       4.3439     -0.00000
     11       4.9833     -0.00000
     12       5.7460     -0.00000
     13       6.6022     -0.00000
     14       7.3886     -0.00000
     15       7.4765     -0.00000
     16       8.9230      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9460      1.00000
      2      -4.1123      1.00000
      3      -2.6872      1.00000
      4      -0.8312      1.00000
      5       0.0501      1.00000
      6       0.7280      1.00000
      7       1.6813      1.00000
      8       2.5934      1.00000
      9       4.1323     -0.00000
     10       4.3439     -0.00000
     11       4.9833     -0.00000
     12       5.7460     -0.00000
     13       6.6022     -0.00000
     14       7.3886     -0.00000
     15       7.4765     -0.00000
     16       8.8485      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9460      1.00000
      2      -4.1123      1.00000
      3      -2.6872      1.00000
      4      -0.8312      1.00000
      5       0.0501      1.00000
      6       0.7280      1.00000
      7       1.6813      1.00000
      8       2.5933      1.00000
      9       4.1323     -0.00000
     10       4.3439     -0.00000
     11       4.9833     -0.00000
     12       5.7460     -0.00000
     13       6.6022     -0.00000
     14       7.3886     -0.00000
     15       7.4765     -0.00000
     16       8.9214      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9460      1.00000
      2      -4.1123      1.00000
      3      -2.6872      1.00000
      4      -0.8312      1.00000
      5       0.0501      1.00000
      6       0.7280      1.00000
      7       1.6813      1.00000
      8       2.5933      1.00000
      9       4.1323     -0.00000
     10       4.3439     -0.00000
     11       4.9833     -0.00000
     12       5.7460     -0.00000
     13       6.6022     -0.00000
     14       7.3886     -0.00000
     15       7.4765     -0.00000
     16       8.9296      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.7434      1.00000
      2      -0.7367      1.00000
      3      -0.7147      1.00000
      4       0.0224      1.00000
      5       0.0613      1.00000
      6       0.0714      1.00000
      7       1.1231      1.00000
      8       1.1415      1.00000
      9       1.8091      1.00000
     10       2.7319      1.00002
     11       4.1545     -0.00000
     12       4.1546     -0.00000
     13       5.9314     -0.00000
     14       5.9578     -0.00000
     15       5.9737     -0.00000
     16       8.0644     -0.00000
 Fermi energy:         3.3897762218

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8065      1.00000
      2      -9.9855      1.00000
      3      -8.5528      1.00000
      4      -6.7056      1.00000
      5      -4.3680      1.00000
      6      -1.5549      1.00000
      7       1.5447      1.00000
      8       4.6010     -0.00000
      9       5.3777     -0.00000
     10       7.9100     -0.00000
     11       7.9617     -0.00000
     12      11.8835      0.00000
     13      12.1617      0.00000
     14      16.1389      0.00000
     15      16.1477      0.00000
     16      16.1693      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9724      1.00000
      2      -9.1491      1.00000
      3      -7.7141      1.00000
      4      -5.8557      1.00000
      5      -3.5056      1.00000
      6      -0.7082      1.00000
      7       2.3930      1.00000
      8       5.3197     -0.00000
      9       6.0716     -0.00000
     10       8.4753     -0.00000
     11       8.6074     -0.00000
     12       9.7704      0.00000
     13      10.2818      0.00000
     14      11.4256      0.00000
     15      12.4924      0.00000
     16      12.7884      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9724      1.00000
      2      -9.1491      1.00000
      3      -7.7141      1.00000
      4      -5.8557      1.00000
      5      -3.5056      1.00000
      6      -0.7082      1.00000
      7       2.3930      1.00000
      8       5.3197     -0.00000
      9       6.0716     -0.00000
     10       8.4753     -0.00000
     11       8.6074     -0.00000
     12       9.7704      0.00000
     13      10.2818      0.00000
     14      11.4256      0.00000
     15      12.4909      0.00000
     16      12.7847      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9724      1.00000
      2      -9.1491      1.00000
      3      -7.7141      1.00000
      4      -5.8557      1.00000
      5      -3.5056      1.00000
      6      -0.7082      1.00000
      7       2.3930      1.00000
      8       5.3197     -0.00000
      9       6.0716     -0.00000
     10       8.4753     -0.00000
     11       8.6074     -0.00000
     12       9.7704      0.00000
     13      10.2818      0.00000
     14      11.4256      0.00000
     15      12.4923      0.00000
     16      12.7833      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4666      1.00000
      2      -6.6344      1.00000
      3      -5.1958      1.00000
      4      -3.3107      1.00000
      5      -0.9713      1.00000
      6       1.6379      1.00000
      7       2.5920      1.00000
      8       3.5351      0.03310
      9       4.8175     -0.00000
     10       5.0856     -0.00000
     11       6.5834     -0.00000
     12       7.6310     -0.00000
     13       8.1798     -0.00000
     14       8.6714     -0.00000
     15      10.5074      0.00000
     16      10.8100      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4666      1.00000
      2      -6.6344      1.00000
      3      -5.1958      1.00000
      4      -3.3107      1.00000
      5      -0.9713      1.00000
      6       1.6379      1.00000
      7       2.5920      1.00000
      8       3.5351      0.03308
      9       4.8175     -0.00000
     10       5.0856     -0.00000
     11       6.5834     -0.00000
     12       7.6310     -0.00000
     13       8.1798     -0.00000
     14       8.6714     -0.00000
     15      10.5072      0.00000
     16      10.8062      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4666      1.00000
      2      -6.6344      1.00000
      3      -5.1958      1.00000
      4      -3.3107      1.00000
      5      -0.9713      1.00000
      6       1.6379      1.00000
      7       2.5920      1.00000
      8       3.5351      0.03305
      9       4.8175     -0.00000
     10       5.0856     -0.00000
     11       6.5834     -0.00000
     12       7.6310     -0.00000
     13       8.1798     -0.00000
     14       8.6714     -0.00000
     15      10.5080      0.00000
     16      10.8095      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2819      1.00000
      2      -3.2731      1.00000
      3      -2.4498      1.00000
      4      -2.4208      1.00000
      5      -1.2539      1.00000
      6      -0.8569      1.00000
      7       0.7084      1.00000
      8       1.4328      1.00000
      9       3.3131      0.79340
     10       3.4814      0.14913
     11       5.7170     -0.00000
     12       6.0497     -0.00000
     13       8.3284     -0.00000
     14       8.8417     -0.00000
     15      10.3580      0.00000
     16      10.5638      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2819      1.00000
      2      -3.2731      1.00000
      3      -2.4498      1.00000
      4      -2.4208      1.00000
      5      -1.2539      1.00000
      6      -0.8569      1.00000
      7       0.7084      1.00000
      8       1.4328      1.00000
      9       3.3132      0.79331
     10       3.4814      0.14916
     11       5.7170     -0.00000
     12       6.0497     -0.00000
     13       8.3284     -0.00000
     14       8.8417     -0.00000
     15      10.3580      0.00000
     16      10.5637      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2819      1.00000
      2      -3.2731      1.00000
      3      -2.4498      1.00000
      4      -2.4208      1.00000
      5      -1.2539      1.00000
      6      -0.8569      1.00000
      7       0.7084      1.00000
      8       1.4328      1.00000
      9       3.3132      0.79322
     10       3.4814      0.14921
     11       5.7170     -0.00000
     12       6.0497     -0.00000
     13       8.3284     -0.00000
     14       8.8417     -0.00000
     15      10.3580      0.00000
     16      10.5638      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3022      1.00000
      2      -7.4742      1.00000
      3      -6.0360      1.00000
      4      -4.1558      1.00000
      5      -1.7985      1.00000
      6       0.9598      1.00000
      7       3.9206     -0.00056
      8       6.0729     -0.00000
      9       6.5547     -0.00000
     10       7.2602     -0.00000
     11       7.3326     -0.00000
     12       7.4786     -0.00000
     13       7.5726     -0.00000
     14       8.4106     -0.00000
     15       8.7850     -0.00000
     16      10.0477      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3022      1.00000
      2      -7.4742      1.00000
      3      -6.0360      1.00000
      4      -4.1558      1.00000
      5      -1.7985      1.00000
      6       0.9598      1.00000
      7       3.9206     -0.00056
      8       6.0729     -0.00000
      9       6.5547     -0.00000
     10       7.2602     -0.00000
     11       7.3326     -0.00000
     12       7.4786     -0.00000
     13       7.5726     -0.00000
     14       8.4107     -0.00000
     15       8.7850     -0.00000
     16      10.0457      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3022      1.00000
      2      -7.4742      1.00000
      3      -6.0360      1.00000
      4      -4.1558      1.00000
      5      -1.7985      1.00000
      6       0.9598      1.00000
      7       3.9206     -0.00056
      8       6.0729     -0.00000
      9       6.5547     -0.00000
     10       7.2602     -0.00000
     11       7.3326     -0.00000
     12       7.4786     -0.00000
     13       7.5727     -0.00000
     14       8.4106     -0.00000
     15       8.7850     -0.00000
     16      10.0563      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9465      1.00000
      2      -4.1128      1.00000
      3      -2.6877      1.00000
      4      -0.8318      1.00000
      5       0.0497      1.00000
      6       0.7273      1.00000
      7       1.6804      1.00000
      8       2.5927      1.00000
      9       4.1316     -0.00000
     10       4.3436     -0.00000
     11       4.9829     -0.00000
     12       5.7454     -0.00000
     13       6.6014     -0.00000
     14       7.3880     -0.00000
     15       7.4762     -0.00000
     16       8.8589      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9465      1.00000
      2      -4.1128      1.00000
      3      -2.6877      1.00000
      4      -0.8318      1.00000
      5       0.0497      1.00000
      6       0.7273      1.00000
      7       1.6804      1.00000
      8       2.5927      1.00000
      9       4.1316     -0.00000
     10       4.3436     -0.00000
     11       4.9829     -0.00000
     12       5.7454     -0.00000
     13       6.6014     -0.00000
     14       7.3880     -0.00000
     15       7.4762     -0.00000
     16       8.8444      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9465      1.00000
      2      -4.1128      1.00000
      3      -2.6877      1.00000
      4      -0.8318      1.00000
      5       0.0497      1.00000
      6       0.7273      1.00000
      7       1.6804      1.00000
      8       2.5927      1.00000
      9       4.1316     -0.00000
     10       4.3436     -0.00000
     11       4.9829     -0.00000
     12       5.7454     -0.00000
     13       6.6014     -0.00000
     14       7.3880     -0.00000
     15       7.4762     -0.00000
     16       8.8588      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9465      1.00000
      2      -4.1128      1.00000
      3      -2.6877      1.00000
      4      -0.8318      1.00000
      5       0.0497      1.00000
      6       0.7273      1.00000
      7       1.6804      1.00000
      8       2.5927      1.00000
      9       4.1316     -0.00000
     10       4.3436     -0.00000
     11       4.9829     -0.00000
     12       5.7454     -0.00000
     13       6.6014     -0.00000
     14       7.3880     -0.00000
     15       7.4762     -0.00000
     16       8.8920      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9465      1.00000
      2      -4.1128      1.00000
      3      -2.6877      1.00000
      4      -0.8318      1.00000
      5       0.0497      1.00000
      6       0.7273      1.00000
      7       1.6804      1.00000
      8       2.5927      1.00000
      9       4.1316     -0.00000
     10       4.3436     -0.00000
     11       4.9829     -0.00000
     12       5.7454     -0.00000
     13       6.6014     -0.00000
     14       7.3880     -0.00000
     15       7.4762     -0.00000
     16       8.8495      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9465      1.00000
      2      -4.1128      1.00000
      3      -2.6877      1.00000
      4      -0.8318      1.00000
      5       0.0497      1.00000
      6       0.7273      1.00000
      7       1.6804      1.00000
      8       2.5927      1.00000
      9       4.1316     -0.00000
     10       4.3436     -0.00000
     11       4.9829     -0.00000
     12       5.7454     -0.00000
     13       6.6014     -0.00000
     14       7.3880     -0.00000
     15       7.4762     -0.00000
     16       8.8794      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.7438      1.00000
      2      -0.7371      1.00000
      3      -0.7150      1.00000
      4       0.0220      1.00000
      5       0.0607      1.00000
      6       0.0708      1.00000
      7       1.1226      1.00000
      8       1.1409      1.00000
      9       1.8089      1.00000
     10       2.7317      1.00002
     11       4.1538     -0.00000
     12       4.1540     -0.00000
     13       5.9301     -0.00000
     14       5.9566     -0.00000
     15       5.9730     -0.00000
     16       8.0602     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.062  13.762   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.762  23.486   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.470  -0.000   0.000  15.767   0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000   0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.062  13.762  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.762  23.486  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.470   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.470   0.000  -0.000  15.767   0.000
  0.000   0.000   0.000   0.000   5.467   0.000   0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
117.473 -62.732  -0.000  -0.163   0.000   0.000  -0.010  -0.000
-62.732  33.501   0.000   0.078  -0.000  -0.000   0.007   0.000
 -0.000   0.000   2.089   0.000   0.000  -0.324  -0.000  -0.000
 -0.163   0.078   0.000   1.657  -0.000  -0.000  -0.255   0.000
  0.000  -0.000   0.000  -0.000   2.089  -0.000   0.000  -0.324
  0.000  -0.000  -0.324  -0.000  -0.000   0.050   0.000   0.000
 -0.010   0.007  -0.000  -0.255   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
 -0.012   0.006   0.000   0.003  -0.000  -0.000  -0.000   0.000
  0.006  -0.003  -0.000  -0.001   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.003  -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     33.5467: real time     33.7814
    FORNL :  cpu time      0.3811: real time      0.3858
    FORCOR:  cpu time      1.9697: real time      1.9806
    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
 -----------------------------------------------------------------------------------------------
   0.189E-04 -.969E-05 0.180E+03   0.399E-13 0.264E-13 -.179E+03   -.172E-04 0.897E-05 -.112E+01
   -.729E-05 0.158E-04 0.885E+02   0.672E-15 -.512E-16 -.893E+02   0.138E-04 -.186E-04 0.822E+00
   -.183E-05 0.652E-05 -.815E+00   -.127E-12 -.721E-13 0.748E+00   -.291E-05 -.525E-05 0.965E-01
   0.140E-04 -.149E-04 -.888E+02   0.123E-12 0.736E-13 0.896E+02   -.995E-06 0.192E-04 -.846E+00
   0.122E-03 -.269E-04 -.179E+03   -.464E-13 -.248E-13 0.178E+03   -.132E-03 0.363E-04 0.103E+01
 -----------------------------------------------------------------------------------------------
   0.153E-03 -.311E-04 0.129E-01   -.971E-14 0.313E-14 0.284E-13   -.139E-03 0.406E-04 -.210E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000003     -0.079745
      0.00000      0.00000      2.33863         0.000004     -0.000005     -0.000076
      1.42873      0.82488      4.69276        -0.000007     -0.000001      0.028245
      2.85746      1.64976      7.06825         0.000012      0.000002      0.028888
      0.00000      0.00000      9.43069        -0.000010      0.000007      0.022688
 -----------------------------------------------------------------------------------
    total drift:                                0.000009      0.000011     -0.008787


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.15084714 eV

  energy  without entropy=      -14.14610479  energy(sigma->0) =      -14.14926636
 
 d Force = 0.3019388E-02[ 0.276E-02, 0.327E-02]  d Energy = 0.3373762E-02-0.354E-03
 d Force = 0.1177924E+02[ 0.117E+02, 0.118E+02]  d Ewald  = 0.1177925E+02-0.109E-04


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


    POTLOK:  cpu time      1.9700: real time      1.9807


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.104E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  14.7949
 eigenvalue spectrum of G is 14.7949


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


    WAVPRE:  cpu time      0.0060: real time      0.0614
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0343: real time      0.0344
    POTLOK:  cpu time      1.9710: real time      1.9819
    EDDIAG:  cpu time     40.8512: real time     41.1727
    CHARGE:  cpu time      0.1147: real time      0.1158
 writing wavefunctions
     LOOP+:  cpu time    856.7707: real time    863.7129


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


    POTLOK:  cpu time      0.7252: real time      0.7306
    SETDIJ:  cpu time      1.2468: real time      1.2522
    TRIAL :  cpu time     41.2924: real time     41.6114
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1142: real time      0.1154
    --------------------------------------------
      LOOP:  cpu time     43.3827: real time     43.7145

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1344533E-01  (-0.5830156E-02)
 number of electron      15.0000000 magnetization      -0.0011208
 augmentation part       -0.0036189 magnetization       0.0000046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.79698648
  -Hartree energ DENC   =      -684.78837828
  -exchange      EXHF   =        33.26823562
  -V(xc)+E(xc)   XCENC  =       -83.57511252
  PAW double counting   =    103415.21140932  -103314.26086730
  entropy T*S    EENTRO =        -0.00634195
  eigenvalues    EBANDS =       -36.36497514
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.13739351 eV

  energy without entropy =      -14.13105155  energy(sigma->0) =      -14.13527952
  exchange ACFDT corr.  =        -0.00676357  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7293
    SETDIJ:  cpu time      1.2474: real time      1.2528
    TRIAL :  cpu time     40.6269: real time     40.9459
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1151: real time      0.1163
    --------------------------------------------
      LOOP:  cpu time     42.7156: real time     43.0465

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4374030E-02  (-0.4383454E-02)
 number of electron      15.0000000 magnetization      -0.0011227
 augmentation part       -0.0035657 magnetization       0.0000041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.79698648
  -Hartree energ DENC   =      -685.77931162
  -exchange      EXHF   =        33.27370992
  -V(xc)+E(xc)   XCENC  =       -83.57302807
  PAW double counting   =    103432.23103034  -103331.28055896
  entropy T*S    EENTRO =        -0.00656660
  eigenvalues    EBANDS =       -35.38563790
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14176754 eV

  energy without entropy =      -14.13520094  energy(sigma->0) =      -14.13957867
  exchange ACFDT corr.  =        -0.00699283  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7237: real time      0.7291
    SETDIJ:  cpu time      1.2474: real time      1.2530
    TRIAL :  cpu time     41.2522: real time     41.5808
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1145: real time      0.1157
    --------------------------------------------
      LOOP:  cpu time     43.3397: real time     43.6804

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3355975E-02  (-0.2502110E-02)
 number of electron      15.0000000 magnetization      -0.0011135
 augmentation part       -0.0035066 magnetization       0.0000035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.79698648
  -Hartree energ DENC   =      -686.37524161
  -exchange      EXHF   =        33.27835134
  -V(xc)+E(xc)   XCENC  =       -83.57124861
  PAW double counting   =    103462.39800312  -103361.44745625
  entropy T*S    EENTRO =        -0.00664196
  eigenvalues    EBANDS =       -34.79933563
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14512351 eV

  energy without entropy =      -14.13848156  energy(sigma->0) =      -14.14290953
  exchange ACFDT corr.  =        -0.00740780  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7289
    SETDIJ:  cpu time      1.2501: real time      1.2554
    TRIAL :  cpu time     41.3161: real time     41.6418
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1150: real time      0.1161
    --------------------------------------------
      LOOP:  cpu time     43.4063: real time     43.7442

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1930103E-02  (-0.1430380E-02)
 number of electron      15.0000000 magnetization      -0.0010977
 augmentation part       -0.0034518 magnetization       0.0000031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.79698648
  -Hartree energ DENC   =      -686.30239640
  -exchange      EXHF   =        33.28013041
  -V(xc)+E(xc)   XCENC  =       -83.57057305
  PAW double counting   =    103503.29477429  -103402.34420706
  entropy T*S    EENTRO =        -0.00663511
  eigenvalues    EBANDS =       -34.87651056
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14705361 eV

  energy without entropy =      -14.14041851  energy(sigma->0) =      -14.14484191
  exchange ACFDT corr.  =        -0.00727748  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7289
    SETDIJ:  cpu time      1.2474: real time      1.2529
    TRIAL :  cpu time     41.3354: real time     41.6560
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1152: real time      0.1164
    --------------------------------------------
      LOOP:  cpu time     43.4233: real time     43.7559

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1058133E-02  (-0.7726462E-03)
 number of electron      15.0000000 magnetization      -0.0010806
 augmentation part       -0.0034043 magnetization       0.0000029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.79698648
  -Hartree energ DENC   =      -686.06640390
  -exchange      EXHF   =        33.28013247
  -V(xc)+E(xc)   XCENC  =       -83.57058188
  PAW double counting   =    103549.38185701  -103448.43114963
  entropy T*S    EENTRO =        -0.00662422
  eigenvalues    EBANDS =       -35.11370143
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14811175 eV

  energy without entropy =      -14.14148752  energy(sigma->0) =      -14.14590367
  exchange ACFDT corr.  =        -0.00728054  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7237: real time      0.7290
    SETDIJ:  cpu time      1.2473: real time      1.2529
    TRIAL :  cpu time     41.1437: real time     41.4678
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1149: real time      0.1160
    --------------------------------------------
      LOOP:  cpu time     43.2312: real time     43.5673

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6215797E-03  (-0.4725046E-03)
 number of electron      15.0000000 magnetization      -0.0010632
 augmentation part       -0.0033639 magnetization       0.0000030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.79698648
  -Hartree energ DENC   =      -686.02194413
  -exchange      EXHF   =        33.27962508
  -V(xc)+E(xc)   XCENC  =       -83.57075901
  PAW double counting   =    103596.06411561  -103495.11328729
  entropy T*S    EENTRO =        -0.00662299
  eigenvalues    EBANDS =       -35.15823008
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14873333 eV

  energy without entropy =      -14.14211034  energy(sigma->0) =      -14.14652566
  exchange ACFDT corr.  =        -0.00727297  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7290
    SETDIJ:  cpu time      1.2481: real time      1.2532
    TRIAL :  cpu time     41.3947: real time     41.7233
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1149: real time      0.1161
    --------------------------------------------
      LOOP:  cpu time     43.4831: real time     43.8236

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3567508E-03  (-0.2559599E-03)
 number of electron      15.0000000 magnetization      -0.0010456
 augmentation part       -0.0033306 magnetization       0.0000032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.79698648
  -Hartree energ DENC   =      -686.09167178
  -exchange      EXHF   =        33.27905050
  -V(xc)+E(xc)   XCENC  =       -83.57095014
  PAW double counting   =    103641.44353976  -103540.49265453
  entropy T*S    EENTRO =        -0.00662009
  eigenvalues    EBANDS =       -35.08815162
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14909008 eV

  energy without entropy =      -14.14246999  energy(sigma->0) =      -14.14688338
  exchange ACFDT corr.  =        -0.00727142  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7238: real time      0.7291
    SETDIJ:  cpu time      1.2472: real time      1.2527
    TRIAL :  cpu time     41.2294: real time     41.5538
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1143: real time      0.1154
    --------------------------------------------
      LOOP:  cpu time     43.3166: real time     43.6529

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2005715E-03  (-0.1572157E-03)
 number of electron      15.0000000 magnetization      -0.0010282
 augmentation part       -0.0033034 magnetization       0.0000034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.79698648
  -Hartree energ DENC   =      -686.09817486
  -exchange      EXHF   =        33.27849280
  -V(xc)+E(xc)   XCENC  =       -83.57114829
  PAW double counting   =    103684.13308555  -103583.18221728
  entropy T*S    EENTRO =        -0.00661930
  eigenvalues    EBANDS =       -35.08107921
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14929065 eV

  energy without entropy =      -14.14267135  energy(sigma->0) =      -14.14708422
  exchange ACFDT corr.  =        -0.00727084  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7240: real time      0.7294
    SETDIJ:  cpu time      1.2479: real time      1.2531
    TRIAL :  cpu time     41.3966: real time     41.7189
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1152: real time      0.1164
    --------------------------------------------
      LOOP:  cpu time     43.4859: real time     43.8199

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1302979E-03  (-0.1002731E-03)
 number of electron      15.0000000 magnetization      -0.0010115
 augmentation part       -0.0032795 magnetization       0.0000034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.79698648
  -Hartree energ DENC   =      -686.03293232
  -exchange      EXHF   =        33.27808392
  -V(xc)+E(xc)   XCENC  =       -83.57130486
  PAW double counting   =    103723.30486839  -103622.35396820
  entropy T*S    EENTRO =        -0.00662926
  eigenvalues    EBANDS =       -35.14591931
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14942095 eV

  energy without entropy =      -14.14279168  energy(sigma->0) =      -14.14721119
  exchange ACFDT corr.  =        -0.00727524  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7292
    SETDIJ:  cpu time      1.2477: real time      1.2529
    TRIAL :  cpu time     41.0565: real time     41.3837
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1151: real time      0.1162
    --------------------------------------------
      LOOP:  cpu time     43.1443: real time     43.4837

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8015890E-04  (-0.5731521E-04)
 number of electron      15.0000000 magnetization      -0.0009955
 augmentation part       -0.0032580 magnetization       0.0000034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.79698648
  -Hartree energ DENC   =      -685.98983965
  -exchange      EXHF   =        33.27796417
  -V(xc)+E(xc)   XCENC  =       -83.57135375
  PAW double counting   =    103761.37366070  -103660.42283440
  entropy T*S    EENTRO =        -0.00664834
  eigenvalues    EBANDS =       -35.18883965
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14950111 eV

  energy without entropy =      -14.14285276  energy(sigma->0) =      -14.14728499
  exchange ACFDT corr.  =        -0.00728980  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7289
    SETDIJ:  cpu time      1.2474: real time      1.2529
    TRIAL :  cpu time     41.3102: real time     41.6403
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1148: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     43.3976: real time     43.7397

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4710852E-04  (-0.3163720E-04)
 number of electron      15.0000000 magnetization      -0.0009797
 augmentation part       -0.0032393 magnetization       0.0000030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.79698648
  -Hartree energ DENC   =      -686.00783820
  -exchange      EXHF   =        33.27809368
  -V(xc)+E(xc)   XCENC  =       -83.57130202
  PAW double counting   =    103798.64672147  -103697.69593370
  entropy T*S    EENTRO =        -0.00666732
  eigenvalues    EBANDS =       -35.17101182
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14954821 eV

  energy without entropy =      -14.14288089  energy(sigma->0) =      -14.14732577
  exchange ACFDT corr.  =        -0.00731122  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7241: real time      0.7295
    SETDIJ:  cpu time      1.2492: real time      1.2547
    TRIAL :  cpu time     41.4069: real time     41.7337
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1151: real time      0.1163
    --------------------------------------------
      LOOP:  cpu time     43.4970: real time     43.8359

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2547717E-04  (-0.1691561E-04)
 number of electron      15.0000000 magnetization      -0.0009636
 augmentation part       -0.0032235 magnetization       0.0000026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.79698648
  -Hartree energ DENC   =      -686.04669939
  -exchange      EXHF   =        33.27826999
  -V(xc)+E(xc)   XCENC  =       -83.57122640
  PAW double counting   =    103833.04090350  -103732.09013975
  entropy T*S    EENTRO =        -0.00667894
  eigenvalues    EBANDS =       -35.13238505
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14957369 eV

  energy without entropy =      -14.14289475  energy(sigma->0) =      -14.14734738
  exchange ACFDT corr.  =        -0.00733154  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(  13)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7293
    SETDIJ:  cpu time      1.2489: real time      1.2540
    TRIAL :  cpu time     41.1175: real time     41.4406
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1143: real time      0.1155
    --------------------------------------------
      LOOP:  cpu time     43.2060: real time     43.5411

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1360053E-04  (-0.9467471E-05)
 number of electron      15.0000000 magnetization      -0.0009472
 augmentation part       -0.0032104 magnetization       0.0000023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.79698648
  -Hartree energ DENC   =      -686.06147107
  -exchange      EXHF   =        33.27833356
  -V(xc)+E(xc)   XCENC  =       -83.57119246
  PAW double counting   =    103863.28325939  -103762.33252258
  entropy T*S    EENTRO =        -0.00668356
  eigenvalues    EBANDS =       -35.11768591
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14958729 eV

  energy without entropy =      -14.14290374  energy(sigma->0) =      -14.14735944
  exchange ACFDT corr.  =        -0.00734500  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(  14)  ---------------------------------------


    POTLOK:  cpu time      0.7238: real time      0.7293
    SETDIJ:  cpu time      1.2477: real time      1.2532
    TRIAL :  cpu time     41.3269: real time     41.6482
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.9073: real time     41.2290
    CHARGE:  cpu time      0.1148: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     84.3223: real time     84.9775

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7796669E-05  (-0.5464025E-05)
 number of electron      15.0000000 magnetization      -0.0009308
 augmentation part       -0.0031999 magnetization       0.0000021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.79698648
  -Hartree energ DENC   =      -686.05043648
  -exchange      EXHF   =        33.27820099
  -V(xc)+E(xc)   XCENC  =       -83.57120354
  PAW double counting   =    103888.78414697  -103787.83341476
  entropy T*S    EENTRO =        -0.00668623
  eigenvalues    EBANDS =       -35.12865684
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14959509 eV

  energy without entropy =      -14.14290886  energy(sigma->0) =      -14.14736635
  exchange ACFDT corr.  =        -0.00735203  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9628


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7717       2 -69.8632       3 -69.6214       4 -69.8751       5 -69.7873
 
 
 
 E-fermi :   3.3871     XC(G=0):  -5.1225     alpha+bet : -8.9779

 Fermi energy:         3.3871184628

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8266      1.00000
      2     -10.0081      1.00000
      3      -8.5684      1.00000
      4      -6.7041      1.00000
      5      -4.3563      1.00000
      6      -1.5545      1.00000
      7       1.5580      1.00000
      8       4.6211     -0.00000
      9       5.3883     -0.00000
     10       7.9155     -0.00000
     11       7.9752     -0.00000
     12      11.8890      0.00000
     13      12.1713      0.00000
     14      16.1176      0.00000
     15      16.1300      0.00000
     16      16.1388      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9926      1.00000
      2      -9.1719      1.00000
      3      -7.7298      1.00000
      4      -5.8541      1.00000
      5      -3.4934      1.00000
      6      -0.7077      1.00000
      7       2.4062      1.00000
      8       5.3387     -0.00000
      9       6.0819     -0.00000
     10       8.4791     -0.00000
     11       8.6165     -0.00000
     12       9.7557      0.00000
     13      10.2586      0.00000
     14      11.4106      0.00000
     15      12.4978      0.00000
     16      12.7767      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9926      1.00000
      2      -9.1719      1.00000
      3      -7.7298      1.00000
      4      -5.8541      1.00000
      5      -3.4934      1.00000
      6      -0.7077      1.00000
      7       2.4062      1.00000
      8       5.3387     -0.00000
      9       6.0819     -0.00000
     10       8.4791     -0.00000
     11       8.6165     -0.00000
     12       9.7557      0.00000
     13      10.2586      0.00000
     14      11.4106      0.00000
     15      12.5027      0.00000
     16      12.7891      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9926      1.00000
      2      -9.1719      1.00000
      3      -7.7298      1.00000
      4      -5.8541      1.00000
      5      -3.4934      1.00000
      6      -0.7077      1.00000
      7       2.4062      1.00000
      8       5.3387     -0.00000
      9       6.0819     -0.00000
     10       8.4791     -0.00000
     11       8.6165     -0.00000
     12       9.7557      0.00000
     13      10.2586      0.00000
     14      11.4106      0.00000
     15      12.4983      0.00000
     16      12.7866      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4871      1.00000
      2      -6.6580      1.00000
      3      -5.2116      1.00000
      4      -3.3088      1.00000
      5      -0.9578      1.00000
      6       1.6351      1.00000
      7       2.5738      1.00000
      8       3.5091      0.07641
      9       4.8037     -0.00000
     10       5.0952     -0.00000
     11       6.5848     -0.00000
     12       7.6499     -0.00000
     13       8.1899     -0.00000
     14       8.6834     -0.00000
     15      10.5132      0.00000
     16      10.8193      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4871      1.00000
      2      -6.6580      1.00000
      3      -5.2116      1.00000
      4      -3.3088      1.00000
      5      -0.9578      1.00000
      6       1.6351      1.00000
      7       2.5738      1.00000
      8       3.5091      0.07637
      9       4.8037     -0.00000
     10       5.0952     -0.00000
     11       6.5848     -0.00000
     12       7.6499     -0.00000
     13       8.1899     -0.00000
     14       8.6834     -0.00000
     15      10.5129      0.00000
     16      10.8159      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4871      1.00000
      2      -6.6580      1.00000
      3      -5.2116      1.00000
      4      -3.3088      1.00000
      5      -0.9578      1.00000
      6       1.6351      1.00000
      7       2.5738      1.00000
      8       3.5091      0.07636
      9       4.8037     -0.00000
     10       5.0952     -0.00000
     11       6.5849     -0.00000
     12       7.6499     -0.00000
     13       8.1899     -0.00000
     14       8.6834     -0.00000
     15      10.5137      0.00000
     16      10.8210      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3043      1.00000
      2      -3.2939      1.00000
      3      -2.4769      1.00000
      4      -2.4455      1.00000
      5      -1.2718      1.00000
      6      -0.8719      1.00000
      7       0.7096      1.00000
      8       1.4367      1.00000
      9       3.3300      0.73406
     10       3.4971      0.10842
     11       5.7193     -0.00000
     12       6.0531     -0.00000
     13       8.3440     -0.00000
     14       8.8525      0.00000
     15      10.3381      0.00000
     16      10.5671      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3043      1.00000
      2      -3.2939      1.00000
      3      -2.4769      1.00000
      4      -2.4455      1.00000
      5      -1.2718      1.00000
      6      -0.8719      1.00000
      7       0.7096      1.00000
      8       1.4367      1.00000
      9       3.3300      0.73406
     10       3.4971      0.10838
     11       5.7193     -0.00000
     12       6.0531     -0.00000
     13       8.3440     -0.00000
     14       8.8525      0.00000
     15      10.3382      0.00000
     16      10.5674      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3043      1.00000
      2      -3.2939      1.00000
      3      -2.4769      1.00000
      4      -2.4455      1.00000
      5      -1.2718      1.00000
      6      -0.8719      1.00000
      7       0.7096      1.00000
      8       1.4367      1.00000
      9       3.3300      0.73414
     10       3.4971      0.10836
     11       5.7193     -0.00000
     12       6.0531     -0.00000
     13       8.3440     -0.00000
     14       8.8525      0.00000
     15      10.3381      0.00000
     16      10.5671      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3226      1.00000
      2      -7.4974      1.00000
      3      -6.0517      1.00000
      4      -4.1541      1.00000
      5      -1.7854      1.00000
      6       0.9605      1.00000
      7       3.9310     -0.00042
      8       6.0640     -0.00000
      9       6.5378     -0.00000
     10       7.2381     -0.00000
     11       7.3370     -0.00000
     12       7.4553     -0.00000
     13       7.5803     -0.00000
     14       8.3942     -0.00000
     15       8.7720     -0.00000
     16      10.0656      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3226      1.00000
      2      -7.4974      1.00000
      3      -6.0517      1.00000
      4      -4.1541      1.00000
      5      -1.7854      1.00000
      6       0.9605      1.00000
      7       3.9310     -0.00042
      8       6.0640     -0.00000
      9       6.5378     -0.00000
     10       7.2381     -0.00000
     11       7.3370     -0.00000
     12       7.4553     -0.00000
     13       7.5803     -0.00000
     14       8.3942     -0.00000
     15       8.7720     -0.00000
     16      10.0639      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3226      1.00000
      2      -7.4974      1.00000
      3      -6.0517      1.00000
      4      -4.1541      1.00000
      5      -1.7854      1.00000
      6       0.9605      1.00000
      7       3.9310     -0.00042
      8       6.0640     -0.00000
      9       6.5378     -0.00000
     10       7.2381     -0.00000
     11       7.3370     -0.00000
     12       7.4553     -0.00000
     13       7.5803     -0.00000
     14       8.3942     -0.00000
     15       8.7720     -0.00000
     16      10.0619      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9673      1.00000
      2      -4.1371      1.00000
      3      -2.7041      1.00000
      4      -0.8317      1.00000
      5       0.0294      1.00000
      6       0.7082      1.00000
      7       1.6813      1.00000
      8       2.5822      1.00000
      9       4.1281     -0.00000
     10       4.3446     -0.00000
     11       4.9672     -0.00000
     12       5.7306     -0.00000
     13       6.6030     -0.00000
     14       7.3876     -0.00000
     15       7.4833     -0.00000
     16       8.8731      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9673      1.00000
      2      -4.1371      1.00000
      3      -2.7041      1.00000
      4      -0.8317      1.00000
      5       0.0294      1.00000
      6       0.7082      1.00000
      7       1.6813      1.00000
      8       2.5822      1.00000
      9       4.1281     -0.00000
     10       4.3446     -0.00000
     11       4.9672     -0.00000
     12       5.7306     -0.00000
     13       6.6030     -0.00000
     14       7.3876     -0.00000
     15       7.4833     -0.00000
     16       8.8725      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9673      1.00000
      2      -4.1371      1.00000
      3      -2.7041      1.00000
      4      -0.8317      1.00000
      5       0.0294      1.00000
      6       0.7082      1.00000
      7       1.6813      1.00000
      8       2.5822      1.00000
      9       4.1281     -0.00000
     10       4.3446     -0.00000
     11       4.9672     -0.00000
     12       5.7306     -0.00000
     13       6.6030     -0.00000
     14       7.3876     -0.00000
     15       7.4833     -0.00000
     16       8.9245      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9673      1.00000
      2      -4.1371      1.00000
      3      -2.7041      1.00000
      4      -0.8317      1.00000
      5       0.0294      1.00000
      6       0.7082      1.00000
      7       1.6813      1.00000
      8       2.5822      1.00000
      9       4.1281     -0.00000
     10       4.3446     -0.00000
     11       4.9672     -0.00000
     12       5.7306     -0.00000
     13       6.6030     -0.00000
     14       7.3876     -0.00000
     15       7.4833     -0.00000
     16       8.8519      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9673      1.00000
      2      -4.1371      1.00000
      3      -2.7041      1.00000
      4      -0.8317      1.00000
      5       0.0294      1.00000
      6       0.7082      1.00000
      7       1.6813      1.00000
      8       2.5822      1.00000
      9       4.1281     -0.00000
     10       4.3446     -0.00000
     11       4.9672     -0.00000
     12       5.7306     -0.00000
     13       6.6030     -0.00000
     14       7.3876     -0.00000
     15       7.4833     -0.00000
     16       8.9229      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9673      1.00000
      2      -4.1371      1.00000
      3      -2.7041      1.00000
      4      -0.8317      1.00000
      5       0.0294      1.00000
      6       0.7082      1.00000
      7       1.6813      1.00000
      8       2.5822      1.00000
      9       4.1281     -0.00000
     10       4.3446     -0.00000
     11       4.9672     -0.00000
     12       5.7306     -0.00000
     13       6.6030     -0.00000
     14       7.3876     -0.00000
     15       7.4833     -0.00000
     16       8.9317      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.7659      1.00000
      2      -0.7586      1.00000
      3      -0.7342      1.00000
      4       0.0006      1.00000
      5       0.0350      1.00000
      6       0.0444      1.00000
      7       1.1057      1.00000
      8       1.1206      1.00000
      9       1.7972      1.00000
     10       2.7315      1.00002
     11       4.1559     -0.00000
     12       4.1581     -0.00000
     13       5.9454     -0.00000
     14       5.9671     -0.00000
     15       5.9847     -0.00000
     16       8.0674     -0.00000
 Fermi energy:         3.3871184628

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8269      1.00000
      2     -10.0085      1.00000
      3      -8.5687      1.00000
      4      -6.7045      1.00000
      5      -4.3571      1.00000
      6      -1.5549      1.00000
      7       1.5577      1.00000
      8       4.6208     -0.00000
      9       5.3882     -0.00000
     10       7.9154     -0.00000
     11       7.9750     -0.00000
     12      11.8889      0.00000
     13      12.1711      0.00000
     14      16.1163      0.00000
     15      16.1250      0.00000
     16      16.1481      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9929      1.00000
      2      -9.1723      1.00000
      3      -7.7301      1.00000
      4      -5.8545      1.00000
      5      -3.4941      1.00000
      6      -0.7081      1.00000
      7       2.4059      1.00000
      8       5.3385     -0.00000
      9       6.0819     -0.00000
     10       8.4789     -0.00000
     11       8.6164     -0.00000
     12       9.7554      0.00000
     13      10.2582      0.00000
     14      11.4104      0.00000
     15      12.4984      0.00000
     16      12.7906      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9929      1.00000
      2      -9.1723      1.00000
      3      -7.7301      1.00000
      4      -5.8545      1.00000
      5      -3.4941      1.00000
      6      -0.7081      1.00000
      7       2.4059      1.00000
      8       5.3385     -0.00000
      9       6.0819     -0.00000
     10       8.4789     -0.00000
     11       8.6164     -0.00000
     12       9.7554      0.00000
     13      10.2582      0.00000
     14      11.4104      0.00000
     15      12.4977      0.00000
     16      12.7866      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9929      1.00000
      2      -9.1723      1.00000
      3      -7.7301      1.00000
      4      -5.8545      1.00000
      5      -3.4941      1.00000
      6      -0.7081      1.00000
      7       2.4059      1.00000
      8       5.3385     -0.00000
      9       6.0819     -0.00000
     10       8.4789     -0.00000
     11       8.6164     -0.00000
     12       9.7554      0.00000
     13      10.2582      0.00000
     14      11.4104      0.00000
     15      12.4984      0.00000
     16      12.7869      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4874      1.00000
      2      -6.6584      1.00000
      3      -5.2119      1.00000
      4      -3.3092      1.00000
      5      -0.9587      1.00000
      6       1.6347      1.00000
      7       2.5734      1.00000
      8       3.5085      0.07781
      9       4.8033     -0.00000
     10       5.0949     -0.00000
     11       6.5845     -0.00000
     12       7.6496     -0.00000
     13       8.1898     -0.00000
     14       8.6826     -0.00000
     15      10.5131      0.00000
     16      10.8191      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4874      1.00000
      2      -6.6584      1.00000
      3      -5.2119      1.00000
      4      -3.3092      1.00000
      5      -0.9587      1.00000
      6       1.6347      1.00000
      7       2.5734      1.00000
      8       3.5085      0.07783
      9       4.8033     -0.00000
     10       5.0949     -0.00000
     11       6.5845     -0.00000
     12       7.6496     -0.00000
     13       8.1898     -0.00000
     14       8.6826     -0.00000
     15      10.5129      0.00000
     16      10.8163      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4874      1.00000
      2      -6.6584      1.00000
      3      -5.2119      1.00000
      4      -3.3092      1.00000
      5      -0.9587      1.00000
      6       1.6347      1.00000
      7       2.5734      1.00000
      8       3.5085      0.07783
      9       4.8033     -0.00000
     10       5.0949     -0.00000
     11       6.5845     -0.00000
     12       7.6496     -0.00000
     13       8.1898     -0.00000
     14       8.6826     -0.00000
     15      10.5134      0.00000
     16      10.8188      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3047      1.00000
      2      -3.2942      1.00000
      3      -2.4775      1.00000
      4      -2.4459      1.00000
      5      -1.2723      1.00000
      6      -0.8722      1.00000
      7       0.7093      1.00000
      8       1.4360      1.00000
      9       3.3285      0.74002
     10       3.4963      0.11079
     11       5.7187     -0.00000
     12       6.0528     -0.00000
     13       8.3435     -0.00000
     14       8.8523      0.00000
     15      10.3379      0.00000
     16      10.5668      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3047      1.00000
      2      -3.2942      1.00000
      3      -2.4775      1.00000
      4      -2.4459      1.00000
      5      -1.2723      1.00000
      6      -0.8722      1.00000
      7       0.7093      1.00000
      8       1.4360      1.00000
      9       3.3286      0.73997
     10       3.4962      0.11079
     11       5.7187     -0.00000
     12       6.0528     -0.00000
     13       8.3435     -0.00000
     14       8.8523      0.00000
     15      10.3379      0.00000
     16      10.5668      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3047      1.00000
      2      -3.2942      1.00000
      3      -2.4775      1.00000
      4      -2.4459      1.00000
      5      -1.2723      1.00000
      6      -0.8722      1.00000
      7       0.7093      1.00000
      8       1.4360      1.00000
      9       3.3286      0.73996
     10       3.4962      0.11078
     11       5.7187     -0.00000
     12       6.0528     -0.00000
     13       8.3435     -0.00000
     14       8.8523      0.00000
     15      10.3379      0.00000
     16      10.5668      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3229      1.00000
      2      -7.4978      1.00000
      3      -6.0521      1.00000
      4      -4.1545      1.00000
      5      -1.7863      1.00000
      6       0.9601      1.00000
      7       3.9306     -0.00042
      8       6.0636     -0.00000
      9       6.5375     -0.00000
     10       7.2377     -0.00000
     11       7.3367     -0.00000
     12       7.4549     -0.00000
     13       7.5802     -0.00000
     14       8.3939     -0.00000
     15       8.7718     -0.00000
     16      10.0588      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3229      1.00000
      2      -7.4978      1.00000
      3      -6.0521      1.00000
      4      -4.1545      1.00000
      5      -1.7863      1.00000
      6       0.9601      1.00000
      7       3.9306     -0.00042
      8       6.0636     -0.00000
      9       6.5375     -0.00000
     10       7.2377     -0.00000
     11       7.3367     -0.00000
     12       7.4549     -0.00000
     13       7.5802     -0.00000
     14       8.3939     -0.00000
     15       8.7718     -0.00000
     16      10.0575      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3229      1.00000
      2      -7.4978      1.00000
      3      -6.0521      1.00000
      4      -4.1545      1.00000
      5      -1.7863      1.00000
      6       0.9601      1.00000
      7       3.9306     -0.00042
      8       6.0636     -0.00000
      9       6.5375     -0.00000
     10       7.2377     -0.00000
     11       7.3367     -0.00000
     12       7.4549     -0.00000
     13       7.5802     -0.00000
     14       8.3939     -0.00000
     15       8.7718     -0.00000
     16      10.0624      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9677      1.00000
      2      -4.1376      1.00000
      3      -2.7045      1.00000
      4      -0.8320      1.00000
      5       0.0291      1.00000
      6       0.7077      1.00000
      7       1.6806      1.00000
      8       2.5817      1.00000
      9       4.1275     -0.00000
     10       4.3443     -0.00000
     11       4.9668     -0.00000
     12       5.7301     -0.00000
     13       6.6024     -0.00000
     14       7.3871     -0.00000
     15       7.4831     -0.00000
     16       8.8606      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9677      1.00000
      2      -4.1376      1.00000
      3      -2.7045      1.00000
      4      -0.8320      1.00000
      5       0.0291      1.00000
      6       0.7077      1.00000
      7       1.6806      1.00000
      8       2.5817      1.00000
      9       4.1276     -0.00000
     10       4.3443     -0.00000
     11       4.9668     -0.00000
     12       5.7301     -0.00000
     13       6.6024     -0.00000
     14       7.3871     -0.00000
     15       7.4831     -0.00000
     16       8.8480      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9677      1.00000
      2      -4.1376      1.00000
      3      -2.7045      1.00000
      4      -0.8320      1.00000
      5       0.0291      1.00000
      6       0.7077      1.00000
      7       1.6806      1.00000
      8       2.5817      1.00000
      9       4.1276     -0.00000
     10       4.3443     -0.00000
     11       4.9668     -0.00000
     12       5.7301     -0.00000
     13       6.6024     -0.00000
     14       7.3871     -0.00000
     15       7.4831     -0.00000
     16       8.8616      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9677      1.00000
      2      -4.1376      1.00000
      3      -2.7045      1.00000
      4      -0.8320      1.00000
      5       0.0291      1.00000
      6       0.7077      1.00000
      7       1.6806      1.00000
      8       2.5817      1.00000
      9       4.1276     -0.00000
     10       4.3443     -0.00000
     11       4.9668     -0.00000
     12       5.7301     -0.00000
     13       6.6024     -0.00000
     14       7.3871     -0.00000
     15       7.4831     -0.00000
     16       8.8922      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9677      1.00000
      2      -4.1376      1.00000
      3      -2.7045      1.00000
      4      -0.8320      1.00000
      5       0.0291      1.00000
      6       0.7077      1.00000
      7       1.6806      1.00000
      8       2.5817      1.00000
      9       4.1276     -0.00000
     10       4.3443     -0.00000
     11       4.9668     -0.00000
     12       5.7301     -0.00000
     13       6.6024     -0.00000
     14       7.3871     -0.00000
     15       7.4831     -0.00000
     16       8.8528      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9677      1.00000
      2      -4.1376      1.00000
      3      -2.7045      1.00000
      4      -0.8320      1.00000
      5       0.0291      1.00000
      6       0.7077      1.00000
      7       1.6806      1.00000
      8       2.5817      1.00000
      9       4.1276     -0.00000
     10       4.3443     -0.00000
     11       4.9668     -0.00000
     12       5.7301     -0.00000
     13       6.6024     -0.00000
     14       7.3871     -0.00000
     15       7.4831     -0.00000
     16       8.8804      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.7663      1.00000
      2      -0.7589      1.00000
      3      -0.7344      1.00000
      4       0.0002      1.00000
      5       0.0346      1.00000
      6       0.0439      1.00000
      7       1.1054      1.00000
      8       1.1202      1.00000
      9       1.7971      1.00000
     10       2.7314      1.00002
     11       4.1554     -0.00000
     12       4.1577     -0.00000
     13       5.9445     -0.00000
     14       5.9663     -0.00000
     15       5.9841     -0.00000
     16       8.0640     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.063  13.763   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.763  23.487   0.000  -0.004   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.004   0.000   1.881  -0.000   0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.760   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  -0.004  -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  15.760   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
117.446 -62.720   0.000  -0.140  -0.000  -0.000  -0.014   0.000
-62.720  33.495  -0.000   0.066   0.000   0.000   0.009  -0.000
  0.000  -0.000   2.090  -0.000  -0.000  -0.324   0.000   0.000
 -0.140   0.066  -0.000   1.667   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
 -0.014   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
 -0.008   0.004  -0.000   0.002   0.000   0.000  -0.000  -0.000
  0.004  -0.002   0.000  -0.001  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.002  -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


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     33.7352: real time     33.9737
    FORNL :  cpu time      0.3823: real time      0.3870
    FORCOR:  cpu time      1.9682: real time      1.9795
    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
 -----------------------------------------------------------------------------------------------
   -.200E-05 -.117E-05 0.181E+03   0.447E-13 0.326E-13 -.180E+03   0.140E-05 0.200E-05 -.117E+01
   -.243E-05 -.132E-04 0.887E+02   -.989E-15 -.556E-14 -.895E+02   -.773E-05 0.172E-04 0.853E+00
   0.223E-05 0.377E-05 -.645E+00   -.132E-12 -.690E-13 0.584E+00   0.477E-05 -.564E-05 0.816E-01
   -.228E-04 0.614E-05 -.889E+02   0.123E-12 0.696E-13 0.898E+02   0.132E-04 -.787E-05 -.850E+00
   -.108E-03 0.319E-04 -.180E+03   -.447E-13 -.245E-13 0.179E+03   0.122E-03 -.357E-04 0.112E+01
 -----------------------------------------------------------------------------------------------
   -.139E-03 0.290E-04 -.178E-01   -.971E-14 0.313E-14 0.000E+00   0.134E-03 -.300E-04 0.259E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000      0.000001     -0.090639
      0.00000      0.00000      2.33177        -0.000010      0.000004      0.006533
      1.42873      0.82488      4.68586         0.000007     -0.000002      0.017055
      2.85746      1.64976      7.05588        -0.000010     -0.000001      0.021787
      0.00000      0.00000      9.40764         0.000013     -0.000003      0.045265
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000002      0.009639


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.14959509 eV

  energy  without entropy=      -14.14290886  energy(sigma->0) =      -14.14736635
 
 d Force =-0.1275136E-02[-0.148E-02,-0.107E-02]  d Energy =-0.1252054E-02-0.231E-04
 d Force =-0.4620730E+01[-0.463E+01,-0.461E+01]  d Ewald  =-0.4620731E+01 0.756E-06


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


    POTLOK:  cpu time      1.9711: real time      1.9820


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.138E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  11.3925
 eigenvalue spectrum of G is 11.3925


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


    WAVPRE:  cpu time      0.0060: real time      0.0866
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0343: real time      0.0344
    POTLOK:  cpu time      1.9695: real time      1.9805
    EDDIAG:  cpu time     40.9870: real time     41.3107
    CHARGE:  cpu time      0.1158: real time      0.1169
 writing wavefunctions
     LOOP+:  cpu time    728.7719: real time    734.6995


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


    POTLOK:  cpu time      0.7241: real time      0.7298
    SETDIJ:  cpu time      1.2297: real time      1.2347
    TRIAL :  cpu time     40.8402: real time     41.1613
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1162: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time     42.9144: real time     43.2480

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1304413E-01  (-0.9326758E-02)
 number of electron      15.0000000 magnetization      -0.0007592
 augmentation part       -0.0036129 magnetization       0.0000028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.91313412
  -Hartree energ DENC   =      -682.92774438
  -exchange      EXHF   =        33.26352128
  -V(xc)+E(xc)   XCENC  =       -83.57658293
  PAW double counting   =    103574.43450430  -103473.48219841
  entropy T*S    EENTRO =        -0.00498559
  eigenvalues    EBANDS =       -33.33726425
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.13654317 eV

  energy without entropy =      -14.13155758  energy(sigma->0) =      -14.13488130
  exchange ACFDT corr.  =        -0.00608246  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7291
    SETDIJ:  cpu time      1.2402: real time      1.2454
    TRIAL :  cpu time     41.0713: real time     41.3954
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1158: real time      0.1169
    --------------------------------------------
      LOOP:  cpu time     43.1523: real time     43.4886

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5638885E-02  (-0.6162466E-02)
 number of electron      15.0000000 magnetization      -0.0007304
 augmentation part       -0.0035871 magnetization       0.0000048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.91313412
  -Hartree energ DENC   =      -681.52164229
  -exchange      EXHF   =        33.25657902
  -V(xc)+E(xc)   XCENC  =       -83.57923868
  PAW double counting   =    103557.51494300  -103456.56249188
  entropy T*S    EENTRO =        -0.00472343
  eigenvalues    EBANDS =       -34.73986400
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14218205 eV

  energy without entropy =      -14.13745862  energy(sigma->0) =      -14.14060757
  exchange ACFDT corr.  =        -0.00583479  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7232: real time      0.7286
    SETDIJ:  cpu time      1.2472: real time      1.2527
    TRIAL :  cpu time     41.2396: real time     41.5624
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1164: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time     43.3287: real time     43.6636

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4212433E-02  (-0.3101938E-02)
 number of electron      15.0000000 magnetization      -0.0007095
 augmentation part       -0.0035699 magnetization       0.0000065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.91313412
  -Hartree energ DENC   =      -680.71440331
  -exchange      EXHF   =        33.25089688
  -V(xc)+E(xc)   XCENC  =       -83.58139462
  PAW double counting   =    103560.76784585  -103459.81534244
  entropy T*S    EENTRO =        -0.00466666
  eigenvalues    EBANDS =       -35.54379178
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14639448 eV

  energy without entropy =      -14.14172782  energy(sigma->0) =      -14.14483893
  exchange ACFDT corr.  =        -0.00562012  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7285
    SETDIJ:  cpu time      1.2468: real time      1.2522
    TRIAL :  cpu time     41.1553: real time     41.4773
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1163: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time     43.2431: real time     43.5772

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2184012E-02  (-0.1916775E-02)
 number of electron      15.0000000 magnetization      -0.0006930
 augmentation part       -0.0035663 magnetization       0.0000065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.91313412
  -Hartree energ DENC   =      -680.92108985
  -exchange      EXHF   =        33.24935023
  -V(xc)+E(xc)   XCENC  =       -83.58198748
  PAW double counting   =    103583.94533540  -103482.99300103
  entropy T*S    EENTRO =        -0.00470801
  eigenvalues    EBANDS =       -35.33703747
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14857850 eV

  energy without entropy =      -14.14387049  energy(sigma->0) =      -14.14700916
  exchange ACFDT corr.  =        -0.00556537  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7238: real time      0.7296
    SETDIJ:  cpu time      1.2497: real time      1.2549
    TRIAL :  cpu time     41.0334: real time     41.3571
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.1165: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time     43.1250: real time     43.4608

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1137149E-02  (-0.7974646E-03)
 number of electron      15.0000000 magnetization      -0.0006756
 augmentation part       -0.0035655 magnetization       0.0000057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.91313412
  -Hartree energ DENC   =      -681.33631891
  -exchange      EXHF   =        33.25020155
  -V(xc)+E(xc)   XCENC  =       -83.58171505
  PAW double counting   =    103616.01564109  -103515.06351324
  entropy T*S    EENTRO =        -0.00471621
  eigenvalues    EBANDS =       -34.92382144
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14971564 eV

  energy without entropy =      -14.14499944  energy(sigma->0) =      -14.14814358
  exchange ACFDT corr.  =        -0.00559213  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7234: real time      0.7291
    SETDIJ:  cpu time      1.2480: real time      1.2531
    TRIAL :  cpu time     41.3433: real time     41.6687
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1162: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time     43.4327: real time     43.7700

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5833644E-03  (-0.4282791E-03)
 number of electron      15.0000000 magnetization      -0.0006569
 augmentation part       -0.0035592 magnetization       0.0000044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.91313412
  -Hartree energ DENC   =      -681.40833341
  -exchange      EXHF   =        33.25124706
  -V(xc)+E(xc)   XCENC  =       -83.58140797
  PAW double counting   =    103657.85577387  -103556.90386792
  entropy T*S    EENTRO =        -0.00469323
  eigenvalues    EBANDS =       -34.85351279
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15029901 eV

  energy without entropy =      -14.14560578  energy(sigma->0) =      -14.14873460
  exchange ACFDT corr.  =        -0.00559734  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7235: real time      0.7288
    SETDIJ:  cpu time      1.2482: real time      1.2536
    TRIAL :  cpu time     41.3436: real time     41.6658
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1166: real time      0.1178
    --------------------------------------------
      LOOP:  cpu time     43.4335: real time     43.7677

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2606519E-03  (-0.2283969E-03)
 number of electron      15.0000000 magnetization      -0.0006381
 augmentation part       -0.0035461 magnetization       0.0000033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.91313412
  -Hartree energ DENC   =      -681.27762483
  -exchange      EXHF   =        33.25186001
  -V(xc)+E(xc)   XCENC  =       -83.58125160
  PAW double counting   =    103706.19213881  -103605.24033630
  entropy T*S    EENTRO =        -0.00467522
  eigenvalues    EBANDS =       -34.98517088
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15055966 eV

  energy without entropy =      -14.14588444  energy(sigma->0) =      -14.14900125
  exchange ACFDT corr.  =        -0.00557942  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7291
    SETDIJ:  cpu time      1.2487: real time      1.2539
    TRIAL :  cpu time     41.3463: real time     41.6713
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1165: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time     43.4364: real time     43.7735

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1514562E-03  (-0.1333260E-03)
 number of electron      15.0000000 magnetization      -0.0006195
 augmentation part       -0.0035285 magnetization       0.0000027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.91313412
  -Hartree energ DENC   =      -681.23795031
  -exchange      EXHF   =        33.25230505
  -V(xc)+E(xc)   XCENC  =       -83.58112145
  PAW double counting   =    103757.08284848  -103656.13112521
  entropy T*S    EENTRO =        -0.00466028
  eigenvalues    EBANDS =       -35.02551082
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15071112 eV

  energy without entropy =      -14.14605084  energy(sigma->0) =      -14.14915769
  exchange ACFDT corr.  =        -0.00556389  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7247: real time      0.7303
    SETDIJ:  cpu time      1.2487: real time      1.2540
    TRIAL :  cpu time     41.2067: real time     41.5294
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1147: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     43.2965: real time     43.6313

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1077413E-03  (-0.9345275E-04)
 number of electron      15.0000000 magnetization      -0.0006009
 augmentation part       -0.0035092 magnetization       0.0000024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.91313412
  -Hartree energ DENC   =      -681.31605394
  -exchange      EXHF   =        33.25261350
  -V(xc)+E(xc)   XCENC  =       -83.58102062
  PAW double counting   =    103807.15862223  -103706.20692361
  entropy T*S    EENTRO =        -0.00463742
  eigenvalues    EBANDS =       -34.94791451
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15081886 eV

  energy without entropy =      -14.14618144  energy(sigma->0) =      -14.14927305
  exchange ACFDT corr.  =        -0.00554864  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7293
    SETDIJ:  cpu time      1.2479: real time      1.2535
    TRIAL :  cpu time     41.3732: real time     41.6969
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1149: real time      0.1161
    --------------------------------------------
      LOOP:  cpu time     43.4616: real time     43.7974

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6327718E-04  (-0.4980597E-04)
 number of electron      15.0000000 magnetization      -0.0005827
 augmentation part       -0.0034909 magnetization       0.0000025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.91313412
  -Hartree energ DENC   =      -681.37284903
  -exchange      EXHF   =        33.25262468
  -V(xc)+E(xc)   XCENC  =       -83.58102577
  PAW double counting   =    103852.81334303  -103751.86161933
  entropy T*S    EENTRO =        -0.00460818
  eigenvalues    EBANDS =       -34.89123667
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15088213 eV

  energy without entropy =      -14.14627396  energy(sigma->0) =      -14.14934608
  exchange ACFDT corr.  =        -0.00552711  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7228: real time      0.7285
    SETDIJ:  cpu time      1.2475: real time      1.2526
    TRIAL :  cpu time     41.2981: real time     41.6227
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1146: real time      0.1157
    --------------------------------------------
      LOOP:  cpu time     43.3846: real time     43.7213

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3779271E-04  (-0.2464261E-04)
 number of electron      15.0000000 magnetization      -0.0005654
 augmentation part       -0.0034755 magnetization       0.0000026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.91313412
  -Hartree energ DENC   =      -681.34710144
  -exchange      EXHF   =        33.25241033
  -V(xc)+E(xc)   XCENC  =       -83.58111418
  PAW double counting   =    103892.06510443  -103791.11335054
  entropy T*S    EENTRO =        -0.00458117
  eigenvalues    EBANDS =       -34.91677871
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15091993 eV

  energy without entropy =      -14.14633875  energy(sigma->0) =      -14.14939287
  exchange ACFDT corr.  =        -0.00550182  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7291
    SETDIJ:  cpu time      1.2468: real time      1.2523
    TRIAL :  cpu time     41.0167: real time     41.3433
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1156: real time      0.1167
    --------------------------------------------
      LOOP:  cpu time     43.1046: real time     43.4433

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1769302E-04  (-0.1272766E-04)
 number of electron      15.0000000 magnetization      -0.0005493
 augmentation part       -0.0034626 magnetization       0.0000027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.91313412
  -Hartree energ DENC   =      -681.29634476
  -exchange      EXHF   =        33.25222439
  -V(xc)+E(xc)   XCENC  =       -83.58119636
  PAW double counting   =    103925.18110336  -103824.22930123
  entropy T*S    EENTRO =        -0.00456403
  eigenvalues    EBANDS =       -34.96736022
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15093762 eV

  energy without entropy =      -14.14637359  energy(sigma->0) =      -14.14941628
  exchange ACFDT corr.  =        -0.00547912  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(  13)  ---------------------------------------


    POTLOK:  cpu time      0.7240: real time      0.7295
    SETDIJ:  cpu time      1.2477: real time      1.2531
    TRIAL :  cpu time     41.4062: real time     41.7296
    CORREC:  cpu time      0.0011: real time      0.0012
    EDDIAG:  cpu time     40.9857: real time     41.3108
    CHARGE:  cpu time      0.1148: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     84.4801: real time     85.1407

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8394971E-05  (-0.5783790E-05)
 number of electron      15.0000000 magnetization      -0.0005342
 augmentation part       -0.0034519 magnetization       0.0000027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.91313412
  -Hartree energ DENC   =      -681.28290088
  -exchange      EXHF   =        33.25231284
  -V(xc)+E(xc)   XCENC  =       -83.58121596
  PAW double counting   =    103953.85426480  -103852.90245798
  entropy T*S    EENTRO =        -0.00455553
  eigenvalues    EBANDS =       -34.98080147
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15094602 eV

  energy without entropy =      -14.14639049  energy(sigma->0) =      -14.14942751
  exchange ACFDT corr.  =        -0.00546429  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0512


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7622       2 -69.8606       3 -69.6117       4 -69.8838       5 -69.7890
 
 
 
 E-fermi :   3.3893     XC(G=0):  -5.1265     alpha+bet : -8.9779

 Fermi energy:         3.3893426306

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8074      1.00000
      2      -9.9874      1.00000
      3      -8.5535      1.00000
      4      -6.7056      1.00000
      5      -4.3690      1.00000
      6      -1.5555      1.00000
      7       1.5431      1.00000
      8       4.6009     -0.00000
      9       5.3801     -0.00000
     10       7.9109     -0.00000
     11       7.9627     -0.00000
     12      11.8848      0.00000
     13      12.1615      0.00000
     14      16.1361      0.00000
     15      16.1466      0.00000
     16      16.1561      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9732      1.00000
      2      -9.1510      1.00000
      3      -7.7149      1.00000
      4      -5.8557      1.00000
      5      -3.5065      1.00000
      6      -0.7088      1.00000
      7       2.3915      1.00000
      8       5.3197     -0.00000
      9       6.0740     -0.00000
     10       8.4761     -0.00000
     11       8.6083     -0.00000
     12       9.7695      0.00000
     13      10.2803      0.00000
     14      11.4248      0.00000
     15      12.4913      0.00000
     16      12.7734      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9732      1.00000
      2      -9.1510      1.00000
      3      -7.7149      1.00000
      4      -5.8557      1.00000
      5      -3.5065      1.00000
      6      -0.7088      1.00000
      7       2.3915      1.00000
      8       5.3197     -0.00000
      9       6.0740     -0.00000
     10       8.4761     -0.00000
     11       8.6083     -0.00000
     12       9.7695      0.00000
     13      10.2803      0.00000
     14      11.4248      0.00000
     15      12.4944      0.00000
     16      12.7823      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9732      1.00000
      2      -9.1510      1.00000
      3      -7.7149      1.00000
      4      -5.8557      1.00000
      5      -3.5065      1.00000
      6      -0.7088      1.00000
      7       2.3915      1.00000
      8       5.3197     -0.00000
      9       6.0740     -0.00000
     10       8.4761     -0.00000
     11       8.6083     -0.00000
     12       9.7695      0.00000
     13      10.2803      0.00000
     14      11.4248      0.00000
     15      12.4918      0.00000
     16      12.7818      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4673      1.00000
      2      -6.6363      1.00000
      3      -5.1965      1.00000
      4      -3.3106      1.00000
      5      -0.9722      1.00000
      6       1.6371      1.00000
      7       2.5915      1.00000
      8       3.5338      0.02981
      9       4.8169     -0.00000
     10       5.0839     -0.00000
     11       6.5835     -0.00000
     12       7.6309     -0.00000
     13       8.1821     -0.00000
     14       8.6705     -0.00000
     15      10.5077      0.00000
     16      10.8081      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4673      1.00000
      2      -6.6363      1.00000
      3      -5.1965      1.00000
      4      -3.3106      1.00000
      5      -0.9722      1.00000
      6       1.6372      1.00000
      7       2.5915      1.00000
      8       3.5338      0.02982
      9       4.8169     -0.00000
     10       5.0839     -0.00000
     11       6.5835     -0.00000
     12       7.6309     -0.00000
     13       8.1821     -0.00000
     14       8.6705     -0.00000
     15      10.5075      0.00000
     16      10.8049      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4673      1.00000
      2      -6.6363      1.00000
      3      -5.1965      1.00000
      4      -3.3106      1.00000
      5      -0.9722      1.00000
      6       1.6372      1.00000
      7       2.5915      1.00000
      8       3.5338      0.02983
      9       4.8169     -0.00000
     10       5.0839     -0.00000
     11       6.5835     -0.00000
     12       7.6309     -0.00000
     13       8.1821     -0.00000
     14       8.6705     -0.00000
     15      10.5082      0.00000
     16      10.8093      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2826      1.00000
      2      -3.2737      1.00000
      3      -2.4517      1.00000
      4      -2.4224      1.00000
      5      -1.2548      1.00000
      6      -0.8574      1.00000
      7       0.7086      1.00000
      8       1.4329      1.00000
      9       3.3126      0.79275
     10       3.4803      0.14546
     11       5.7168     -0.00000
     12       6.0489     -0.00000
     13       8.3269     -0.00000
     14       8.8407     -0.00000
     15      10.3571      0.00000
     16      10.5635      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2826      1.00000
      2      -3.2737      1.00000
      3      -2.4517      1.00000
      4      -2.4224      1.00000
      5      -1.2548      1.00000
      6      -0.8574      1.00000
      7       0.7087      1.00000
      8       1.4329      1.00000
      9       3.3126      0.79283
     10       3.4803      0.14546
     11       5.7168     -0.00000
     12       6.0489     -0.00000
     13       8.3268     -0.00000
     14       8.8407     -0.00000
     15      10.3571      0.00000
     16      10.5637      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2826      1.00000
      2      -3.2737      1.00000
      3      -2.4517      1.00000
      4      -2.4224      1.00000
      5      -1.2548      1.00000
      6      -0.8574      1.00000
      7       0.7087      1.00000
      8       1.4329      1.00000
      9       3.3126      0.79281
     10       3.4803      0.14546
     11       5.7168     -0.00000
     12       6.0489     -0.00000
     13       8.3268     -0.00000
     14       8.8407     -0.00000
     15      10.3571      0.00000
     16      10.5634      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3030      1.00000
      2      -7.4761      1.00000
      3      -6.0367      1.00000
      4      -4.1558      1.00000
      5      -1.7994      1.00000
      6       0.9593      1.00000
      7       3.9193     -0.00056
      8       6.0726     -0.00000
      9       6.5542     -0.00000
     10       7.2589     -0.00000
     11       7.3322     -0.00000
     12       7.4767     -0.00000
     13       7.5747     -0.00000
     14       8.4098     -0.00000
     15       8.7843     -0.00000
     16      10.0634      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3030      1.00000
      2      -7.4761      1.00000
      3      -6.0367      1.00000
      4      -4.1558      1.00000
      5      -1.7994      1.00000
      6       0.9593      1.00000
      7       3.9193     -0.00056
      8       6.0726     -0.00000
      9       6.5541     -0.00000
     10       7.2589     -0.00000
     11       7.3322     -0.00000
     12       7.4767     -0.00000
     13       7.5747     -0.00000
     14       8.4098     -0.00000
     15       8.7843     -0.00000
     16      10.0599      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3030      1.00000
      2      -7.4761      1.00000
      3      -6.0367      1.00000
      4      -4.1558      1.00000
      5      -1.7994      1.00000
      6       0.9593      1.00000
      7       3.9193     -0.00056
      8       6.0726     -0.00000
      9       6.5542     -0.00000
     10       7.2589     -0.00000
     11       7.3322     -0.00000
     12       7.4767     -0.00000
     13       7.5747     -0.00000
     14       8.4098     -0.00000
     15       8.7843     -0.00000
     16      10.0561      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9472      1.00000
      2      -4.1147      1.00000
      3      -2.6884      1.00000
      4      -0.8318      1.00000
      5       0.0491      1.00000
      6       0.7256      1.00000
      7       1.6795      1.00000
      8       2.5921      1.00000
      9       4.1313     -0.00000
     10       4.3430     -0.00000
     11       4.9822     -0.00000
     12       5.7440     -0.00000
     13       6.6008     -0.00000
     14       7.3869     -0.00000
     15       7.4746     -0.00000
     16       8.8662      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9472      1.00000
      2      -4.1147      1.00000
      3      -2.6884      1.00000
      4      -0.8318      1.00000
      5       0.0491      1.00000
      6       0.7256      1.00000
      7       1.6795      1.00000
      8       2.5920      1.00000
      9       4.1313     -0.00000
     10       4.3430     -0.00000
     11       4.9822     -0.00000
     12       5.7440     -0.00000
     13       6.6008     -0.00000
     14       7.3869     -0.00000
     15       7.4746     -0.00000
     16       8.8658      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9472      1.00000
      2      -4.1147      1.00000
      3      -2.6884      1.00000
      4      -0.8318      1.00000
      5       0.0491      1.00000
      6       0.7256      1.00000
      7       1.6795      1.00000
      8       2.5921      1.00000
      9       4.1313     -0.00000
     10       4.3430     -0.00000
     11       4.9822     -0.00000
     12       5.7440     -0.00000
     13       6.6008     -0.00000
     14       7.3869     -0.00000
     15       7.4746     -0.00000
     16       8.9203      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9472      1.00000
      2      -4.1147      1.00000
      3      -2.6884      1.00000
      4      -0.8318      1.00000
      5       0.0491      1.00000
      6       0.7256      1.00000
      7       1.6795      1.00000
      8       2.5921      1.00000
      9       4.1313     -0.00000
     10       4.3430     -0.00000
     11       4.9822     -0.00000
     12       5.7440     -0.00000
     13       6.6008     -0.00000
     14       7.3869     -0.00000
     15       7.4746     -0.00000
     16       8.8462      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9472      1.00000
      2      -4.1147      1.00000
      3      -2.6884      1.00000
      4      -0.8318      1.00000
      5       0.0491      1.00000
      6       0.7256      1.00000
      7       1.6795      1.00000
      8       2.5921      1.00000
      9       4.1313     -0.00000
     10       4.3430     -0.00000
     11       4.9822     -0.00000
     12       5.7440     -0.00000
     13       6.6008     -0.00000
     14       7.3869     -0.00000
     15       7.4746     -0.00000
     16       8.9186      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9472      1.00000
      2      -4.1147      1.00000
      3      -2.6884      1.00000
      4      -0.8318      1.00000
      5       0.0491      1.00000
      6       0.7256      1.00000
      7       1.6795      1.00000
      8       2.5920      1.00000
      9       4.1313     -0.00000
     10       4.3430     -0.00000
     11       4.9822     -0.00000
     12       5.7440     -0.00000
     13       6.6008     -0.00000
     14       7.3869     -0.00000
     15       7.4746     -0.00000
     16       8.9284      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.7447      1.00000
      2      -0.7378      1.00000
      3      -0.7158      1.00000
      4       0.0204      1.00000
      5       0.0589      1.00000
      6       0.0687      1.00000
      7       1.1223      1.00000
      8       1.1393      1.00000
      9       1.8087      1.00000
     10       2.7320      1.00002
     11       4.1537     -0.00000
     12       4.1541     -0.00000
     13       5.9297     -0.00000
     14       5.9558     -0.00000
     15       5.9711     -0.00000
     16       8.0635     -0.00000
 Fermi energy:         3.3893426306

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8075      1.00000
      2      -9.9876      1.00000
      3      -8.5537      1.00000
      4      -6.7058      1.00000
      5      -4.3695      1.00000
      6      -1.5557      1.00000
      7       1.5429      1.00000
      8       4.6008     -0.00000
      9       5.3801     -0.00000
     10       7.9108     -0.00000
     11       7.9626     -0.00000
     12      11.8847      0.00000
     13      12.1614      0.00000
     14      16.1355      0.00000
     15      16.1429      0.00000
     16      16.1617      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9734      1.00000
      2      -9.1512      1.00000
      3      -7.7151      1.00000
      4      -5.8559      1.00000
      5      -3.5070      1.00000
      6      -0.7090      1.00000
      7       2.3914      1.00000
      8       5.3196     -0.00000
      9       6.0739     -0.00000
     10       8.4760     -0.00000
     11       8.6082     -0.00000
     12       9.7693      0.00000
     13      10.2802      0.00000
     14      11.4246      0.00000
     15      12.4921      0.00000
     16      12.7845      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9734      1.00000
      2      -9.1512      1.00000
      3      -7.7151      1.00000
      4      -5.8559      1.00000
      5      -3.5070      1.00000
      6      -0.7090      1.00000
      7       2.3914      1.00000
      8       5.3196     -0.00000
      9       6.0739     -0.00000
     10       8.4760     -0.00000
     11       8.6082     -0.00000
     12       9.7693      0.00000
     13      10.2802      0.00000
     14      11.4246      0.00000
     15      12.4913      0.00000
     16      12.7812      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9734      1.00000
      2      -9.1512      1.00000
      3      -7.7151      1.00000
      4      -5.8559      1.00000
      5      -3.5070      1.00000
      6      -0.7090      1.00000
      7       2.3914      1.00000
      8       5.3196     -0.00000
      9       6.0739     -0.00000
     10       8.4760     -0.00000
     11       8.6082     -0.00000
     12       9.7693      0.00000
     13      10.2802      0.00000
     14      11.4246      0.00000
     15      12.4920      0.00000
     16      12.7803      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4675      1.00000
      2      -6.6365      1.00000
      3      -5.1967      1.00000
      4      -3.3109      1.00000
      5      -0.9727      1.00000
      6       1.6369      1.00000
      7       2.5913      1.00000
      8       3.5335      0.03038
      9       4.8166     -0.00000
     10       5.0838     -0.00000
     11       6.5833     -0.00000
     12       7.6307     -0.00000
     13       8.1820     -0.00000
     14       8.6700     -0.00000
     15      10.5077      0.00000
     16      10.8078      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4675      1.00000
      2      -6.6365      1.00000
      3      -5.1967      1.00000
      4      -3.3109      1.00000
      5      -0.9727      1.00000
      6       1.6369      1.00000
      7       2.5913      1.00000
      8       3.5336      0.03037
      9       4.8166     -0.00000
     10       5.0838     -0.00000
     11       6.5833     -0.00000
     12       7.6307     -0.00000
     13       8.1820     -0.00000
     14       8.6700     -0.00000
     15      10.5076      0.00000
     16      10.8052      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4675      1.00000
      2      -6.6365      1.00000
      3      -5.1967      1.00000
      4      -3.3109      1.00000
      5      -0.9727      1.00000
      6       1.6369      1.00000
      7       2.5913      1.00000
      8       3.5336      0.03036
      9       4.8166     -0.00000
     10       5.0838     -0.00000
     11       6.5833     -0.00000
     12       7.6307     -0.00000
     13       8.1820     -0.00000
     14       8.6700     -0.00000
     15      10.5080      0.00000
     16      10.8071      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2828      1.00000
      2      -3.2739      1.00000
      3      -2.4520      1.00000
      4      -2.4226      1.00000
      5      -1.2551      1.00000
      6      -0.8575      1.00000
      7       0.7085      1.00000
      8       1.4325      1.00000
      9       3.3117      0.79628
     10       3.4798      0.14731
     11       5.7164     -0.00000
     12       6.0487     -0.00000
     13       8.3266     -0.00000
     14       8.8405     -0.00000
     15      10.3569      0.00000
     16      10.5633      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2828      1.00000
      2      -3.2739      1.00000
      3      -2.4520      1.00000
      4      -2.4226      1.00000
      5      -1.2551      1.00000
      6      -0.8575      1.00000
      7       0.7085      1.00000
      8       1.4325      1.00000
      9       3.3117      0.79626
     10       3.4798      0.14732
     11       5.7164     -0.00000
     12       6.0487     -0.00000
     13       8.3266     -0.00000
     14       8.8405     -0.00000
     15      10.3569      0.00000
     16      10.5633      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2828      1.00000
      2      -3.2739      1.00000
      3      -2.4519      1.00000
      4      -2.4226      1.00000
      5      -1.2551      1.00000
      6      -0.8575      1.00000
      7       0.7085      1.00000
      8       1.4325      1.00000
      9       3.3117      0.79623
     10       3.4798      0.14734
     11       5.7164     -0.00000
     12       6.0487     -0.00000
     13       8.3266     -0.00000
     14       8.8405     -0.00000
     15      10.3569      0.00000
     16      10.5633      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3032      1.00000
      2      -7.4763      1.00000
      3      -6.0369      1.00000
      4      -4.1560      1.00000
      5      -1.7999      1.00000
      6       0.9590      1.00000
      7       3.9191     -0.00056
      8       6.0724     -0.00000
      9       6.5540     -0.00000
     10       7.2587     -0.00000
     11       7.3320     -0.00000
     12       7.4765     -0.00000
     13       7.5747     -0.00000
     14       8.4096     -0.00000
     15       8.7842     -0.00000
     16      10.0481      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3032      1.00000
      2      -7.4763      1.00000
      3      -6.0369      1.00000
      4      -4.1560      1.00000
      5      -1.7999      1.00000
      6       0.9590      1.00000
      7       3.9191     -0.00056
      8       6.0724     -0.00000
      9       6.5540     -0.00000
     10       7.2587     -0.00000
     11       7.3320     -0.00000
     12       7.4765     -0.00000
     13       7.5747     -0.00000
     14       8.4096     -0.00000
     15       8.7842     -0.00000
     16      10.0463      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3032      1.00000
      2      -7.4763      1.00000
      3      -6.0369      1.00000
      4      -4.1560      1.00000
      5      -1.7999      1.00000
      6       0.9590      1.00000
      7       3.9191     -0.00056
      8       6.0724     -0.00000
      9       6.5540     -0.00000
     10       7.2587     -0.00000
     11       7.3320     -0.00000
     12       7.4765     -0.00000
     13       7.5747     -0.00000
     14       8.4096     -0.00000
     15       8.7842     -0.00000
     16      10.0570      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9474      1.00000
      2      -4.1149      1.00000
      3      -2.6886      1.00000
      4      -0.8320      1.00000
      5       0.0489      1.00000
      6       0.7253      1.00000
      7       1.6791      1.00000
      8       2.5918      1.00000
      9       4.1310     -0.00000
     10       4.3428     -0.00000
     11       4.9820     -0.00000
     12       5.7437     -0.00000
     13       6.6004     -0.00000
     14       7.3866     -0.00000
     15       7.4744     -0.00000
     16       8.8547      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9474      1.00000
      2      -4.1149      1.00000
      3      -2.6886      1.00000
      4      -0.8320      1.00000
      5       0.0489      1.00000
      6       0.7253      1.00000
      7       1.6791      1.00000
      8       2.5918      1.00000
      9       4.1310     -0.00000
     10       4.3428     -0.00000
     11       4.9820     -0.00000
     12       5.7437     -0.00000
     13       6.6004     -0.00000
     14       7.3866     -0.00000
     15       7.4744     -0.00000
     16       8.8430     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9474      1.00000
      2      -4.1149      1.00000
      3      -2.6886      1.00000
      4      -0.8320      1.00000
      5       0.0489      1.00000
      6       0.7253      1.00000
      7       1.6791      1.00000
      8       2.5918      1.00000
      9       4.1310     -0.00000
     10       4.3428     -0.00000
     11       4.9820     -0.00000
     12       5.7437     -0.00000
     13       6.6004     -0.00000
     14       7.3866     -0.00000
     15       7.4744     -0.00000
     16       8.8554      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9474      1.00000
      2      -4.1149      1.00000
      3      -2.6886      1.00000
      4      -0.8320      1.00000
      5       0.0489      1.00000
      6       0.7253      1.00000
      7       1.6791      1.00000
      8       2.5918      1.00000
      9       4.1310     -0.00000
     10       4.3428     -0.00000
     11       4.9820     -0.00000
     12       5.7437     -0.00000
     13       6.6004     -0.00000
     14       7.3866     -0.00000
     15       7.4744     -0.00000
     16       8.8856      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9474      1.00000
      2      -4.1149      1.00000
      3      -2.6886      1.00000
      4      -0.8320      1.00000
      5       0.0489      1.00000
      6       0.7253      1.00000
      7       1.6791      1.00000
      8       2.5918      1.00000
      9       4.1310     -0.00000
     10       4.3428     -0.00000
     11       4.9820     -0.00000
     12       5.7437     -0.00000
     13       6.6004     -0.00000
     14       7.3866     -0.00000
     15       7.4744     -0.00000
     16       8.8473      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9474      1.00000
      2      -4.1149      1.00000
      3      -2.6886      1.00000
      4      -0.8320      1.00000
      5       0.0489      1.00000
      6       0.7253      1.00000
      7       1.6791      1.00000
      8       2.5918      1.00000
      9       4.1310     -0.00000
     10       4.3428     -0.00000
     11       4.9820     -0.00000
     12       5.7437     -0.00000
     13       6.6004     -0.00000
     14       7.3866     -0.00000
     15       7.4744     -0.00000
     16       8.8733      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.7449      1.00000
      2      -0.7380      1.00000
      3      -0.7159      1.00000
      4       0.0202      1.00000
      5       0.0587      1.00000
      6       0.0685      1.00000
      7       1.1221      1.00000
      8       1.1390      1.00000
      9       1.8086      1.00000
     10       2.7320      1.00002
     11       4.1534     -0.00000
     12       4.1538     -0.00000
     13       5.9292     -0.00000
     14       5.9553     -0.00000
     15       5.9707     -0.00000
     16       8.0598     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.062  13.762  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.762  23.486  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.470   0.000   0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.062  13.762   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.762  23.486   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.470  -0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000  -0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.470  -0.000   0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
117.495 -62.745  -0.000  -0.165   0.000   0.000  -0.010  -0.000
-62.745  33.507   0.000   0.079  -0.000  -0.000   0.007   0.000
 -0.000   0.000   2.089  -0.000   0.000  -0.324   0.000  -0.000
 -0.165   0.079  -0.000   1.657  -0.000   0.000  -0.255   0.000
  0.000  -0.000   0.000  -0.000   2.089  -0.000   0.000  -0.324
  0.000  -0.000  -0.324   0.000  -0.000   0.050   0.000   0.000
 -0.010   0.007   0.000  -0.255   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
 -0.005   0.003   0.000   0.001  -0.000  -0.000  -0.000   0.000
  0.003  -0.001  -0.000  -0.001   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     33.6178: real time     33.8579
    FORNL :  cpu time      0.3831: real time      0.3878
    FORCOR:  cpu time      1.9690: real time      1.9801
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.259E-04 -.203E-05 0.180E+03   0.505E-13 0.329E-13 -.179E+03   -.277E-04 0.183E-05 -.112E+01
   0.733E-05 0.638E-05 0.885E+02   -.120E-13 -.573E-14 -.893E+02   -.100E-05 -.865E-05 0.829E+00
   -.168E-05 0.232E-05 -.780E+00   -.123E-12 -.693E-13 0.713E+00   -.374E-05 0.342E-06 0.915E-01
   0.112E-04 -.472E-05 -.887E+02   0.124E-12 0.702E-13 0.896E+02   -.537E-05 0.857E-05 -.846E+00
   0.113E-03 -.329E-04 -.179E+03   -.493E-13 -.249E-13 0.178E+03   -.129E-03 0.392E-04 0.103E+01
 -----------------------------------------------------------------------------------------------
   0.165E-03 -.330E-04 -.229E-02   -.971E-14 0.313E-14 0.000E+00   -.167E-03 0.413E-04 -.134E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000002     -0.079528
      0.00000      0.00000      2.33854         0.000008     -0.000004      0.003949
      1.42873      0.82488      4.69403        -0.000004      0.000000      0.025733
      2.85746      1.64976      7.06947         0.000008      0.000002      0.023590
      0.00000      0.00000      9.43150        -0.000012      0.000004      0.026256
 -----------------------------------------------------------------------------------
    total drift:                               -0.000007      0.000010     -0.016302


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.15094602 eV

  energy  without entropy=      -14.14639049  energy(sigma->0) =      -14.14942751
 
 d Force = 0.1372015E-02[ 0.118E-02, 0.156E-02]  d Energy = 0.1350926E-02 0.211E-04
 d Force = 0.4883852E+01[ 0.487E+01, 0.489E+01]  d Ewald  = 0.4883852E+01-0.690E-06


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


    POTLOK:  cpu time      1.9722: real time      1.9828


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.928E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  17.4351
 eigenvalue spectrum of G is 17.4351


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


    WAVPRE:  cpu time      0.0061: real time      0.0577
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0342: real time      0.0343
    POTLOK:  cpu time      1.9697: real time      1.9808
    EDDIAG:  cpu time     40.9513: real time     41.2724
    CHARGE:  cpu time      0.1164: real time      0.1176
 writing wavefunctions
     LOOP+:  cpu time    685.0649: real time    690.5929


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


    POTLOK:  cpu time      0.7259: real time      0.7313
    SETDIJ:  cpu time      1.2411: real time      1.2462
    TRIAL :  cpu time     41.0113: real time     41.3414
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1166: real time      0.1178
    --------------------------------------------
      LOOP:  cpu time     43.0992: real time     43.4417

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4440770E-02  (-0.2930549E-02)
 number of electron      15.0000000 magnetization      -0.0004250
 augmentation part       -0.0036438 magnetization       0.0000030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       380.02599067
  -Hartree energ DENC   =      -679.49536500
  -exchange      EXHF   =        33.24413465
  -V(xc)+E(xc)   XCENC  =       -83.58418990
  PAW double counting   =    103848.11251177  -103747.15993990
  entropy T*S    EENTRO =        -0.00355134
  eigenvalues    EBANDS =       -33.86729167
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14649685 eV

  energy without entropy =      -14.14294551  energy(sigma->0) =      -14.14531307
  exchange ACFDT corr.  =        -0.00479767  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7232: real time      0.7287
    SETDIJ:  cpu time      1.2477: real time      1.2529
    TRIAL :  cpu time     41.3874: real time     41.7161
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1161: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time     43.4762: real time     43.8166

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2016067E-02  (-0.1993089E-02)
 number of electron      15.0000000 magnetization      -0.0004114
 augmentation part       -0.0036284 magnetization       0.0000040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       380.02599067
  -Hartree energ DENC   =      -678.63668365
  -exchange      EXHF   =        33.24004295
  -V(xc)+E(xc)   XCENC  =       -83.58574385
  PAW double counting   =    103844.07024808  -103743.11757675
  entropy T*S    EENTRO =        -0.00341195
  eigenvalues    EBANDS =       -34.72262327
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14851292 eV

  energy without entropy =      -14.14510097  energy(sigma->0) =      -14.14737560
  exchange ACFDT corr.  =        -0.00466415  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7243: real time      0.7298
    SETDIJ:  cpu time      1.2479: real time      1.2533
    TRIAL :  cpu time     40.9245: real time     41.2526
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1161: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time     43.0145: real time     43.3547

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1430637E-02  (-0.1187519E-02)
 number of electron      15.0000000 magnetization      -0.0004003
 augmentation part       -0.0036177 magnetization       0.0000047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       380.02599067
  -Hartree energ DENC   =      -678.15524338
  -exchange      EXHF   =        33.23671542
  -V(xc)+E(xc)   XCENC  =       -83.58699489
  PAW double counting   =    103852.09414559  -103751.14147295
  entropy T*S    EENTRO =        -0.00339170
  eigenvalues    EBANDS =       -35.20105630
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14994355 eV

  energy without entropy =      -14.14655185  energy(sigma->0) =      -14.14881299
  exchange ACFDT corr.  =        -0.00455951  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7230: real time      0.7287
    SETDIJ:  cpu time      1.2471: real time      1.2523
    TRIAL :  cpu time     40.9835: real time     41.3059
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1159: real time      0.1171
    --------------------------------------------
      LOOP:  cpu time     43.0711: real time     43.4058

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8678019E-03  (-0.6348178E-03)
 number of electron      15.0000000 magnetization      -0.0003904
 augmentation part       -0.0036143 magnetization       0.0000045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       380.02599067
  -Hartree energ DENC   =      -678.29233849
  -exchange      EXHF   =        33.23582636
  -V(xc)+E(xc)   XCENC  =       -83.58732894
  PAW double counting   =    103871.38210039  -103770.42943075
  entropy T*S    EENTRO =        -0.00342238
  eigenvalues    EBANDS =       -35.06362314
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15081136 eV

  energy without entropy =      -14.14738897  energy(sigma->0) =      -14.14967056
  exchange ACFDT corr.  =        -0.00454194  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7237: real time      0.7294
    SETDIJ:  cpu time      1.2472: real time      1.2524
    TRIAL :  cpu time     41.3404: real time     41.6682
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1162: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time     43.4292: real time     43.7689

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4108740E-03  (-0.2799387E-03)
 number of electron      15.0000000 magnetization      -0.0003800
 augmentation part       -0.0036127 magnetization       0.0000038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       380.02599067
  -Hartree energ DENC   =      -678.54707978
  -exchange      EXHF   =        33.23633073
  -V(xc)+E(xc)   XCENC  =       -83.58717047
  PAW double counting   =    103895.75466372  -103794.80218056
  entropy T*S    EENTRO =        -0.00343379
  eigenvalues    EBANDS =       -34.80973840
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15122223 eV

  energy without entropy =      -14.14778844  energy(sigma->0) =      -14.15007763
  exchange ACFDT corr.  =        -0.00456276  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7247: real time      0.7301
    SETDIJ:  cpu time      1.2480: real time      1.2536
    TRIAL :  cpu time     41.3346: real time     41.6673
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1158: real time      0.1169
    --------------------------------------------
      LOOP:  cpu time     43.4247: real time     43.7695

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2067449E-03  (-0.1534634E-03)
 number of electron      15.0000000 magnetization      -0.0003692
 augmentation part       -0.0036076 magnetization       0.0000029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       380.02599067
  -Hartree energ DENC   =      -678.58550566
  -exchange      EXHF   =        33.23690849
  -V(xc)+E(xc)   XCENC  =       -83.58700152
  PAW double counting   =    103923.05851258  -103822.10613667
  entropy T*S    EENTRO =        -0.00342697
  eigenvalues    EBANDS =       -34.77214732
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15142898 eV

  energy without entropy =      -14.14800200  energy(sigma->0) =      -14.15028665
  exchange ACFDT corr.  =        -0.00457051  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7292
    SETDIJ:  cpu time      1.2482: real time      1.2533
    TRIAL :  cpu time     41.3371: real time     41.6677
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1162: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time     43.4267: real time     43.7694

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1025424E-03  (-0.7506145E-04)
 number of electron      15.0000000 magnetization      -0.0003583
 augmentation part       -0.0035987 magnetization       0.0000022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       380.02599067
  -Hartree energ DENC   =      -678.49991428
  -exchange      EXHF   =        33.23721721
  -V(xc)+E(xc)   XCENC  =       -83.58692391
  PAW double counting   =    103952.84323202  -103851.89093636
  entropy T*S    EENTRO =        -0.00342286
  eigenvalues    EBANDS =       -34.85815414
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15153152 eV

  energy without entropy =      -14.14810865  energy(sigma->0) =      -14.15039056
  exchange ACFDT corr.  =        -0.00456523  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7287
    SETDIJ:  cpu time      1.2488: real time      1.2543
    TRIAL :  cpu time     41.0239: real time     41.3532
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1164: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time     43.1142: real time     43.4556

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5470800E-04  (-0.5200898E-04)
 number of electron      15.0000000 magnetization      -0.0003475
 augmentation part       -0.0035875 magnetization       0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       380.02599067
  -Hartree energ DENC   =      -678.47312888
  -exchange      EXHF   =        33.23744274
  -V(xc)+E(xc)   XCENC  =       -83.58685599
  PAW double counting   =    103983.08124827  -103882.12900091
  entropy T*S    EENTRO =        -0.00342209
  eigenvalues    EBANDS =       -34.88524351
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15158623 eV

  energy without entropy =      -14.14816414  energy(sigma->0) =      -14.15044553
  exchange ACFDT corr.  =        -0.00456165  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7254: real time      0.7308
    SETDIJ:  cpu time      1.2481: real time      1.2535
    TRIAL :  cpu time     41.1993: real time     41.5211
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1164: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time     43.2909: real time     43.6246

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4212908E-04  (-0.3304395E-04)
 number of electron      15.0000000 magnetization      -0.0003368
 augmentation part       -0.0035755 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       380.02599067
  -Hartree energ DENC   =      -678.52110030
  -exchange      EXHF   =        33.23760299
  -V(xc)+E(xc)   XCENC  =       -83.58679900
  PAW double counting   =    104012.10073941  -103911.14849547
  entropy T*S    EENTRO =        -0.00341716
  eigenvalues    EBANDS =       -34.83752881
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15162835 eV

  energy without entropy =      -14.14821120  energy(sigma->0) =      -14.15048930
  exchange ACFDT corr.  =        -0.00456010  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7250: real time      0.7303
    SETDIJ:  cpu time      1.2452: real time      1.2506
    TRIAL :  cpu time     41.3524: real time     41.6828
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1159: real time      0.1170
    --------------------------------------------
      LOOP:  cpu time     43.4402: real time     43.7825

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2412790E-04  (-0.1754842E-04)
 number of electron      15.0000000 magnetization      -0.0003265
 augmentation part       -0.0035642 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       380.02599067
  -Hartree energ DENC   =      -678.55638680
  -exchange      EXHF   =        33.23759740
  -V(xc)+E(xc)   XCENC  =       -83.58680012
  PAW double counting   =    104038.28642022  -103937.33413940
  entropy T*S    EENTRO =        -0.00340747
  eigenvalues    EBANDS =       -34.80230154
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15165248 eV

  energy without entropy =      -14.14824501  energy(sigma->0) =      -14.15051666
  exchange ACFDT corr.  =        -0.00455553  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7288
    SETDIJ:  cpu time      1.2477: real time      1.2528
    TRIAL :  cpu time     41.1896: real time     41.5199
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1158: real time      0.1169
    --------------------------------------------
      LOOP:  cpu time     43.2781: real time     43.6202

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1364134E-04  (-0.9154271E-05)
 number of electron      15.0000000 magnetization      -0.0003166
 augmentation part       -0.0035544 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       380.02599067
  -Hartree energ DENC   =      -678.54067304
  -exchange      EXHF   =        33.23746642
  -V(xc)+E(xc)   XCENC  =       -83.58684994
  PAW double counting   =    104061.08796624  -103960.13563725
  entropy T*S    EENTRO =        -0.00339846
  eigenvalues    EBANDS =       -34.81790601
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15166612 eV

  energy without entropy =      -14.14826766  energy(sigma->0) =      -14.15053330
  exchange ACFDT corr.  =        -0.00454776  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7240: real time      0.7293
    SETDIJ:  cpu time      1.2499: real time      1.2554
    TRIAL :  cpu time     41.3301: real time     41.6602
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     41.0028: real time     41.3300
    CHARGE:  cpu time      0.1158: real time      0.1169
    --------------------------------------------
      LOOP:  cpu time     84.4245: real time     85.0937

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6695744E-05  (-0.4192387E-05)
 number of electron      15.0000000 magnetization      -0.0003072
 augmentation part       -0.0035463 magnetization       0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       380.02599067
  -Hartree energ DENC   =      -678.50996386
  -exchange      EXHF   =        33.23734402
  -V(xc)+E(xc)   XCENC  =       -83.58689571
  PAW double counting   =    104080.75958815  -103979.80726465
  entropy T*S    EENTRO =        -0.00339475
  eigenvalues    EBANDS =       -34.84846713
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15167282 eV

  energy without entropy =      -14.14827807  energy(sigma->0) =      -14.15054123
  exchange ACFDT corr.  =        -0.00454070  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0885


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7659       2 -69.8598       3 -69.5993       4 -69.8765       5 -69.7828
 
 
 
 E-fermi :   3.3882     XC(G=0):  -5.1287     alpha+bet : -8.9779

 Fermi energy:         3.3882263619

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7906      1.00000
      2      -9.9726      1.00000
      3      -8.5427      1.00000
      4      -6.7034      1.00000
      5      -4.3743      1.00000
      6      -1.5540      1.00000
      7       1.5357      1.00000
      8       4.5895     -0.00000
      9       5.3712     -0.00000
     10       7.9066     -0.00000
     11       7.9538     -0.00000
     12      11.8807      0.00000
     13      12.1557      0.00000
     14      16.1514      0.00000
     15      16.1618      0.00000
     16      16.1722      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9565      1.00000
      2      -9.1362      1.00000
      3      -7.7040      1.00000
      4      -5.8535      1.00000
      5      -3.5121      1.00000
      6      -0.7073      1.00000
      7       2.3842      1.00000
      8       5.3089     -0.00000
      9       6.0651     -0.00000
     10       8.4732     -0.00000
     11       8.6021     -0.00000
     12       9.7823      0.00000
     13      10.2953      0.00000
     14      11.4350      0.00000
     15      12.4867      0.00000
     16      12.7724      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9565      1.00000
      2      -9.1362      1.00000
      3      -7.7040      1.00000
      4      -5.8535      1.00000
      5      -3.5121      1.00000
      6      -0.7073      1.00000
      7       2.3842      1.00000
      8       5.3089     -0.00000
      9       6.0651     -0.00000
     10       8.4732     -0.00000
     11       8.6021     -0.00000
     12       9.7822      0.00000
     13      10.2953      0.00000
     14      11.4350      0.00000
     15      12.4887      0.00000
     16      12.7790      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9565      1.00000
      2      -9.1362      1.00000
      3      -7.7040      1.00000
      4      -5.8535      1.00000
      5      -3.5121      1.00000
      6      -0.7073      1.00000
      7       2.3842      1.00000
      8       5.3089     -0.00000
      9       6.0651     -0.00000
     10       8.4732     -0.00000
     11       8.6021     -0.00000
     12       9.7822      0.00000
     13      10.2953      0.00000
     14      11.4350      0.00000
     15      12.4871      0.00000
     16      12.7795      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4504      1.00000
      2      -6.6211      1.00000
      3      -5.1855      1.00000
      4      -3.3085      1.00000
      5      -0.9782      1.00000
      6       1.6411      1.00000
      7       2.6064      1.00000
      8       3.5501      0.00670
      9       4.8254     -0.00000
     10       5.0800     -0.00000
     11       6.5858     -0.00000
     12       7.6202     -0.00000
     13       8.1734     -0.00000
     14       8.6651     -0.00000
     15      10.5033      0.00000
     16      10.8003      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4504      1.00000
      2      -6.6211      1.00000
      3      -5.1855      1.00000
      4      -3.3085      1.00000
      5      -0.9782      1.00000
      6       1.6411      1.00000
      7       2.6064      1.00000
      8       3.5500      0.00671
      9       4.8254     -0.00000
     10       5.0800     -0.00000
     11       6.5858     -0.00000
     12       7.6202     -0.00000
     13       8.1734     -0.00000
     14       8.6651     -0.00000
     15      10.5032      0.00000
     16      10.7974      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4504      1.00000
      2      -6.6211      1.00000
      3      -5.1855      1.00000
      4      -3.3085      1.00000
      5      -0.9782      1.00000
      6       1.6411      1.00000
      7       2.6064      1.00000
      8       3.5500      0.00671
      9       4.8254     -0.00000
     10       5.0800     -0.00000
     11       6.5858     -0.00000
     12       7.6202     -0.00000
     13       8.1734     -0.00000
     14       8.6651     -0.00000
     15      10.5038      0.00000
     16      10.8011      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2648      1.00000
      2      -3.2563      1.00000
      3      -2.4349      1.00000
      4      -2.4060      1.00000
      5      -1.2422      1.00000
      6      -0.8472      1.00000
      7       0.7108      1.00000
      8       1.4342      1.00000
      9       3.3052      0.81683
     10       3.4727      0.16912
     11       5.7177     -0.00000
     12       6.0486     -0.00000
     13       8.3184     -0.00000
     14       8.8351     -0.00000
     15      10.3735      0.00000
     16      10.5629      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2648      1.00000
      2      -3.2563      1.00000
      3      -2.4349      1.00000
      4      -2.4060      1.00000
      5      -1.2422      1.00000
      6      -0.8472      1.00000
      7       0.7108      1.00000
      8       1.4342      1.00000
      9       3.3052      0.81689
     10       3.4727      0.16913
     11       5.7177     -0.00000
     12       6.0485     -0.00000
     13       8.3184     -0.00000
     14       8.8351     -0.00000
     15      10.3735      0.00000
     16      10.5631      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2648      1.00000
      2      -3.2563      1.00000
      3      -2.4349      1.00000
      4      -2.4060      1.00000
      5      -1.2422      1.00000
      6      -0.8472      1.00000
      7       0.7108      1.00000
      8       1.4342      1.00000
      9       3.3052      0.81687
     10       3.4727      0.16913
     11       5.7177     -0.00000
     12       6.0486     -0.00000
     13       8.3184     -0.00000
     14       8.8351     -0.00000
     15      10.3735      0.00000
     16      10.5629      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2861      1.00000
      2      -7.4610      1.00000
      3      -6.0258      1.00000
      4      -4.1536      1.00000
      5      -1.8053      1.00000
      6       0.9608      1.00000
      7       3.9139     -0.00063
      8       6.0803     -0.00000
      9       6.5673     -0.00000
     10       7.2731     -0.00000
     11       7.3330     -0.00000
     12       7.4909     -0.00000
     13       7.5683     -0.00000
     14       8.4209     -0.00000
     15       8.7937     -0.00000
     16      10.0604      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2861      1.00000
      2      -7.4610      1.00000
      3      -6.0258      1.00000
      4      -4.1536      1.00000
      5      -1.8053      1.00000
      6       0.9608      1.00000
      7       3.9139     -0.00063
      8       6.0803     -0.00000
      9       6.5673     -0.00000
     10       7.2731     -0.00000
     11       7.3330     -0.00000
     12       7.4909     -0.00000
     13       7.5683     -0.00000
     14       8.4209     -0.00000
     15       8.7937     -0.00000
     16      10.0562      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2861      1.00000
      2      -7.4610      1.00000
      3      -6.0258      1.00000
      4      -4.1536      1.00000
      5      -1.8053      1.00000
      6       0.9608      1.00000
      7       3.9139     -0.00063
      8       6.0803     -0.00000
      9       6.5673     -0.00000
     10       7.2731     -0.00000
     11       7.3330     -0.00000
     12       7.4909     -0.00000
     13       7.5683     -0.00000
     14       8.4209     -0.00000
     15       8.7937     -0.00000
     16      10.0515      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9300      1.00000
      2      -4.0990      1.00000
      3      -2.6771      1.00000
      4      -0.8287      1.00000
      5       0.0661      1.00000
      6       0.7381      1.00000
      7       1.6806      1.00000
      8       2.5999      1.00000
      9       4.1355     -0.00000
     10       4.3456     -0.00000
     11       4.9957     -0.00000
     12       5.7539     -0.00000
     13       6.6007     -0.00000
     14       7.3866     -0.00000
     15       7.4736     -0.00000
     16       8.8642      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9300      1.00000
      2      -4.0990      1.00000
      3      -2.6771      1.00000
      4      -0.8286      1.00000
      5       0.0661      1.00000
      6       0.7381      1.00000
      7       1.6806      1.00000
      8       2.5999      1.00000
      9       4.1355     -0.00000
     10       4.3456     -0.00000
     11       4.9957     -0.00000
     12       5.7539     -0.00000
     13       6.6007     -0.00000
     14       7.3866     -0.00000
     15       7.4736     -0.00000
     16       8.8637      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9300      1.00000
      2      -4.0990      1.00000
      3      -2.6771      1.00000
      4      -0.8287      1.00000
      5       0.0661      1.00000
      6       0.7381      1.00000
      7       1.6806      1.00000
      8       2.5999      1.00000
      9       4.1355     -0.00000
     10       4.3456     -0.00000
     11       4.9957     -0.00000
     12       5.7539     -0.00000
     13       6.6007     -0.00000
     14       7.3866     -0.00000
     15       7.4736     -0.00000
     16       8.9197      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9300      1.00000
      2      -4.0990      1.00000
      3      -2.6771      1.00000
      4      -0.8287      1.00000
      5       0.0661      1.00000
      6       0.7381      1.00000
      7       1.6806      1.00000
      8       2.5999      1.00000
      9       4.1355     -0.00000
     10       4.3456     -0.00000
     11       4.9957     -0.00000
     12       5.7539     -0.00000
     13       6.6007     -0.00000
     14       7.3866     -0.00000
     15       7.4736     -0.00000
     16       8.8453     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9300      1.00000
      2      -4.0990      1.00000
      3      -2.6771      1.00000
      4      -0.8286      1.00000
      5       0.0661      1.00000
      6       0.7381      1.00000
      7       1.6806      1.00000
      8       2.5999      1.00000
      9       4.1355     -0.00000
     10       4.3456     -0.00000
     11       4.9957     -0.00000
     12       5.7539     -0.00000
     13       6.6007     -0.00000
     14       7.3866     -0.00000
     15       7.4736     -0.00000
     16       8.9186      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9300      1.00000
      2      -4.0990      1.00000
      3      -2.6771      1.00000
      4      -0.8287      1.00000
      5       0.0661      1.00000
      6       0.7381      1.00000
      7       1.6806      1.00000
      8       2.5999      1.00000
      9       4.1355     -0.00000
     10       4.3456     -0.00000
     11       4.9957     -0.00000
     12       5.7539     -0.00000
     13       6.6007     -0.00000
     14       7.3866     -0.00000
     15       7.4736     -0.00000
     16       8.9289      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.7279      1.00000
      2      -0.7193      1.00000
      3      -0.6995      1.00000
      4       0.0356      1.00000
      5       0.0739      1.00000
      6       0.0859      1.00000
      7       1.1344      1.00000
      8       1.1537      1.00000
      9       1.8166      1.00000
     10       2.7346      1.00002
     11       4.1536     -0.00000
     12       4.1567     -0.00000
     13       5.9231     -0.00000
     14       5.9502     -0.00000
     15       5.9658     -0.00000
     16       8.0632     -0.00000
 Fermi energy:         3.3882263619

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7907      1.00000
      2      -9.9727      1.00000
      3      -8.5428      1.00000
      4      -6.7035      1.00000
      5      -4.3746      1.00000
      6      -1.5541      1.00000
      7       1.5356      1.00000
      8       4.5895     -0.00000
      9       5.3712     -0.00000
     10       7.9065     -0.00000
     11       7.9538     -0.00000
     12      11.8807      0.00000
     13      12.1556      0.00000
     14      16.1513      0.00000
     15      16.1585      0.00000
     16      16.1761      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9566      1.00000
      2      -9.1363      1.00000
      3      -7.7041      1.00000
      4      -5.8536      1.00000
      5      -3.5124      1.00000
      6      -0.7074      1.00000
      7       2.3841      1.00000
      8       5.3089     -0.00000
      9       6.0651     -0.00000
     10       8.4732     -0.00000
     11       8.6020     -0.00000
     12       9.7822      0.00000
     13      10.2952      0.00000
     14      11.4349      0.00000
     15      12.4874      0.00000
     16      12.7815      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9566      1.00000
      2      -9.1363      1.00000
      3      -7.7041      1.00000
      4      -5.8536      1.00000
      5      -3.5124      1.00000
      6      -0.7074      1.00000
      7       2.3841      1.00000
      8       5.3089     -0.00000
      9       6.0651     -0.00000
     10       8.4732     -0.00000
     11       8.6020     -0.00000
     12       9.7822      0.00000
     13      10.2952      0.00000
     14      11.4349      0.00000
     15      12.4867      0.00000
     16      12.7786      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9566      1.00000
      2      -9.1363      1.00000
      3      -7.7041      1.00000
      4      -5.8536      1.00000
      5      -3.5124      1.00000
      6      -0.7074      1.00000
      7       2.3841      1.00000
      8       5.3089     -0.00000
      9       6.0651     -0.00000
     10       8.4732     -0.00000
     11       8.6020     -0.00000
     12       9.7822      0.00000
     13      10.2952      0.00000
     14      11.4349      0.00000
     15      12.4873      0.00000
     16      12.7771      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4505      1.00000
      2      -6.6212      1.00000
      3      -5.1857      1.00000
      4      -3.3087      1.00000
      5      -0.9786      1.00000
      6       1.6410      1.00000
      7       2.6063      1.00000
      8       3.5499      0.00692
      9       4.8253     -0.00000
     10       5.0799     -0.00000
     11       6.5857     -0.00000
     12       7.6202     -0.00000
     13       8.1734     -0.00000
     14       8.6648     -0.00000
     15      10.5034      0.00000
     16      10.8000      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4505      1.00000
      2      -6.6212      1.00000
      3      -5.1857      1.00000
      4      -3.3087      1.00000
      5      -0.9786      1.00000
      6       1.6410      1.00000
      7       2.6063      1.00000
      8       3.5499      0.00691
      9       4.8253     -0.00000
     10       5.0799     -0.00000
     11       6.5857     -0.00000
     12       7.6202     -0.00000
     13       8.1734     -0.00000
     14       8.6648     -0.00000
     15      10.5033      0.00000
     16      10.7976      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4505      1.00000
      2      -6.6212      1.00000
      3      -5.1857      1.00000
      4      -3.3087      1.00000
      5      -0.9786      1.00000
      6       1.6410      1.00000
      7       2.6063      1.00000
      8       3.5499      0.00691
      9       4.8253     -0.00000
     10       5.0799     -0.00000
     11       6.5857     -0.00000
     12       7.6202     -0.00000
     13       8.1734     -0.00000
     14       8.6648     -0.00000
     15      10.5036      0.00000
     16      10.7991      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2649      1.00000
      2      -3.2564      1.00000
      3      -2.4350      1.00000
      4      -2.4062      1.00000
      5      -1.2423      1.00000
      6      -0.8473      1.00000
      7       0.7107      1.00000
      8       1.4340      1.00000
      9       3.3047      0.81880
     10       3.4723      0.17047
     11       5.7175     -0.00000
     12       6.0484     -0.00000
     13       8.3182     -0.00000
     14       8.8350     -0.00000
     15      10.3734      0.00000
     16      10.5628      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2649      1.00000
      2      -3.2564      1.00000
      3      -2.4350      1.00000
      4      -2.4062      1.00000
      5      -1.2423      1.00000
      6      -0.8473      1.00000
      7       0.7107      1.00000
      8       1.4340      1.00000
      9       3.3047      0.81879
     10       3.4723      0.17048
     11       5.7175     -0.00000
     12       6.0484     -0.00000
     13       8.3182     -0.00000
     14       8.8350     -0.00000
     15      10.3734      0.00000
     16      10.5628      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2649      1.00000
      2      -3.2564      1.00000
      3      -2.4350      1.00000
      4      -2.4062      1.00000
      5      -1.2423      1.00000
      6      -0.8473      1.00000
      7       0.7106      1.00000
      8       1.4340      1.00000
      9       3.3047      0.81876
     10       3.4723      0.17050
     11       5.7175     -0.00000
     12       6.0484     -0.00000
     13       8.3182     -0.00000
     14       8.8350     -0.00000
     15      10.3734      0.00000
     16      10.5628      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2862      1.00000
      2      -7.4612      1.00000
      3      -6.0259      1.00000
      4      -4.1537      1.00000
      5      -1.8056      1.00000
      6       0.9607      1.00000
      7       3.9138     -0.00063
      8       6.0802     -0.00000
      9       6.5672     -0.00000
     10       7.2730     -0.00000
     11       7.3329     -0.00000
     12       7.4908     -0.00000
     13       7.5682     -0.00000
     14       8.4208     -0.00000
     15       8.7937     -0.00000
     16      10.0417      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2862      1.00000
      2      -7.4612      1.00000
      3      -6.0259      1.00000
      4      -4.1537      1.00000
      5      -1.8056      1.00000
      6       0.9607      1.00000
      7       3.9138     -0.00063
      8       6.0802     -0.00000
      9       6.5672     -0.00000
     10       7.2730     -0.00000
     11       7.3329     -0.00000
     12       7.4908     -0.00000
     13       7.5682     -0.00000
     14       8.4208     -0.00000
     15       8.7937     -0.00000
     16      10.0398      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2862      1.00000
      2      -7.4612      1.00000
      3      -6.0259      1.00000
      4      -4.1537      1.00000
      5      -1.8056      1.00000
      6       0.9607      1.00000
      7       3.9138     -0.00063
      8       6.0802     -0.00000
      9       6.5672     -0.00000
     10       7.2730     -0.00000
     11       7.3329     -0.00000
     12       7.4908     -0.00000
     13       7.5682     -0.00000
     14       8.4208     -0.00000
     15       8.7937     -0.00000
     16      10.0528      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9301      1.00000
      2      -4.0991      1.00000
      3      -2.6772      1.00000
      4      -0.8288      1.00000
      5       0.0660      1.00000
      6       0.7379      1.00000
      7       1.6803      1.00000
      8       2.5997      1.00000
      9       4.1353     -0.00000
     10       4.3455     -0.00000
     11       4.9956     -0.00000
     12       5.7538     -0.00000
     13       6.6005     -0.00000
     14       7.3864     -0.00000
     15       7.4735     -0.00000
     16       8.8540      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9301      1.00000
      2      -4.0991      1.00000
      3      -2.6772      1.00000
      4      -0.8288      1.00000
      5       0.0660      1.00000
      6       0.7379      1.00000
      7       1.6803      1.00000
      8       2.5997      1.00000
      9       4.1353     -0.00000
     10       4.3455     -0.00000
     11       4.9956     -0.00000
     12       5.7538     -0.00000
     13       6.6005     -0.00000
     14       7.3864     -0.00000
     15       7.4735     -0.00000
     16       8.8429     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9301      1.00000
      2      -4.0991      1.00000
      3      -2.6772      1.00000
      4      -0.8288      1.00000
      5       0.0660      1.00000
      6       0.7379      1.00000
      7       1.6803      1.00000
      8       2.5997      1.00000
      9       4.1353     -0.00000
     10       4.3455     -0.00000
     11       4.9956     -0.00000
     12       5.7538     -0.00000
     13       6.6005     -0.00000
     14       7.3864     -0.00000
     15       7.4735     -0.00000
     16       8.8536      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9301      1.00000
      2      -4.0991      1.00000
      3      -2.6772      1.00000
      4      -0.8288      1.00000
      5       0.0660      1.00000
      6       0.7379      1.00000
      7       1.6803      1.00000
      8       2.5997      1.00000
      9       4.1353     -0.00000
     10       4.3455     -0.00000
     11       4.9956     -0.00000
     12       5.7538     -0.00000
     13       6.6005     -0.00000
     14       7.3864     -0.00000
     15       7.4735     -0.00000
     16       8.8835      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9301      1.00000
      2      -4.0991      1.00000
      3      -2.6772      1.00000
      4      -0.8288      1.00000
      5       0.0660      1.00000
      6       0.7379      1.00000
      7       1.6803      1.00000
      8       2.5997      1.00000
      9       4.1353     -0.00000
     10       4.3455     -0.00000
     11       4.9956     -0.00000
     12       5.7538     -0.00000
     13       6.6005     -0.00000
     14       7.3864     -0.00000
     15       7.4735     -0.00000
     16       8.8465      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9301      1.00000
      2      -4.0991      1.00000
      3      -2.6772      1.00000
      4      -0.8288      1.00000
      5       0.0660      1.00000
      6       0.7379      1.00000
      7       1.6803      1.00000
      8       2.5997      1.00000
      9       4.1353     -0.00000
     10       4.3455     -0.00000
     11       4.9956     -0.00000
     12       5.7538     -0.00000
     13       6.6005     -0.00000
     14       7.3864     -0.00000
     15       7.4735     -0.00000
     16       8.8705      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.7280      1.00000
      2      -0.7194      1.00000
      3      -0.6996      1.00000
      4       0.0355      1.00000
      5       0.0737      1.00000
      6       0.0858      1.00000
      7       1.1342      1.00000
      8       1.1536      1.00000
      9       1.8165      1.00000
     10       2.7345      1.00002
     11       4.1534     -0.00000
     12       4.1566     -0.00000
     13       5.9228     -0.00000
     14       5.9499     -0.00000
     15       5.9656     -0.00000
     16       8.0595     -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
117.534 -62.765  -0.000  -0.175   0.000   0.000  -0.008  -0.000
-62.765  33.518   0.000   0.084  -0.000  -0.000   0.006   0.000
 -0.000   0.000   2.088  -0.000   0.000  -0.324   0.000  -0.000
 -0.175   0.084  -0.000   1.651  -0.000   0.000  -0.254   0.000
  0.000  -0.000   0.000  -0.000   2.088  -0.000   0.000  -0.324
  0.000  -0.000  -0.324   0.000  -0.000   0.050  -0.000   0.000
 -0.008   0.006   0.000  -0.254   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
 -0.003   0.001   0.000   0.001  -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
  0.001  -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     33.5589: real time     33.7995
    FORNL :  cpu time      0.3805: real time      0.3853
    FORCOR:  cpu time      1.9675: 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
 -----------------------------------------------------------------------------------------------
   0.185E-04 0.201E-06 0.180E+03   0.448E-13 0.281E-13 -.179E+03   -.203E-04 -.833E-06 -.110E+01
   0.836E-05 0.219E-05 0.883E+02   -.464E-15 -.107E-14 -.891E+02   -.435E-05 -.335E-05 0.826E+00
   0.107E-05 0.275E-05 -.813E+00   -.130E-12 -.695E-13 0.742E+00   -.611E-05 -.934E-07 0.941E-01
   0.114E-04 -.399E-05 -.886E+02   0.120E-12 0.708E-13 0.895E+02   -.904E-05 0.732E-05 -.839E+00
   0.993E-04 -.316E-04 -.179E+03   -.440E-13 -.252E-13 0.178E+03   -.112E-03 0.365E-04 0.101E+01
 -----------------------------------------------------------------------------------------------
   0.147E-03 -.321E-04 -.542E-02   -.971E-14 0.313E-14 0.000E+00   -.152E-03 0.395E-04 -.544E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000003     -0.076303
      0.00000      0.00000      2.34236         0.000006     -0.000003      0.002659
      1.42873      0.82488      4.69995        -0.000003      0.000001      0.023092
      2.85746      1.64976      7.07807         0.000006      0.000002      0.028774
      0.00000      0.00000      9.44527        -0.000009      0.000003      0.021777
 -----------------------------------------------------------------------------------
    total drift:                               -0.000010      0.000009     -0.011104


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.15167282 eV

  energy  without entropy=      -14.14827807  energy(sigma->0) =      -14.15054123
 
 d Force = 0.7130827E-03[ 0.694E-03, 0.732E-03]  d Energy = 0.7268039E-03-0.137E-04
 d Force = 0.2887143E+01[ 0.288E+01, 0.289E+01]  d Ewald  = 0.2887143E+01-0.978E-07


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


    POTLOK:  cpu time      1.9698: real time      1.9807


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.889E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  14.0558
 eigenvalue spectrum of G is 14.0558


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


    WAVPRE:  cpu time      0.0061: real time      0.0549
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0344: real time      0.0346
    POTLOK:  cpu time      1.9710: real time      1.9820
    EDDIAG:  cpu time     40.8337: real time     41.1619
    CHARGE:  cpu time      0.1155: real time      0.1167
 writing wavefunctions
     LOOP+:  cpu time    641.5783: real time    646.9783


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


    POTLOK:  cpu time      0.7239: real time      0.7295
    SETDIJ:  cpu time      1.2502: real time      1.2553
    TRIAL :  cpu time     41.1868: real time     41.5095
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1163: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time     43.2818: real time     43.6167

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3875897E-03  (-0.4277143E-03)
 number of electron      15.0000000 magnetization      -0.0002511
 augmentation part       -0.0035901 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       379.06570187
  -Hartree energ DENC   =      -678.04071762
  -exchange      EXHF   =        33.23532599
  -V(xc)+E(xc)   XCENC  =       -83.58760693
  PAW double counting   =    104078.46258001  -103977.51005403
  entropy T*S    EENTRO =        -0.00315826
  eigenvalues    EBANDS =       -34.35465829
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15127853 eV

  energy without entropy =      -14.14812027  energy(sigma->0) =      -14.15022578
  exchange ACFDT corr.  =        -0.00441639  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7251: real time      0.7305
    SETDIJ:  cpu time      1.2491: real time      1.2545
    TRIAL :  cpu time     41.2241: real time     41.5462
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1163: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time     43.3162: real time     43.6503

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2753755E-03  (-0.2039199E-03)
 number of electron      15.0000000 magnetization      -0.0002455
 augmentation part       -0.0035845 magnetization       0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       379.06570187
  -Hartree energ DENC   =      -677.61072825
  -exchange      EXHF   =        33.23370069
  -V(xc)+E(xc)   XCENC  =       -83.58823362
  PAW double counting   =    104080.27397278  -103979.32145151
  entropy T*S    EENTRO =        -0.00311410
  eigenvalues    EBANDS =       -34.78274185
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15155391 eV

  energy without entropy =      -14.14843981  energy(sigma->0) =      -14.15051588
  exchange ACFDT corr.  =        -0.00436196  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7289
    SETDIJ:  cpu time      1.2494: real time      1.2549
    TRIAL :  cpu time     41.0280: real time     41.3485
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1158: real time      0.1169
    --------------------------------------------
      LOOP:  cpu time     43.1182: real time     43.4509

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1384194E-03  (-0.1660710E-03)
 number of electron      15.0000000 magnetization      -0.0002400
 augmentation part       -0.0035797 magnetization       0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       379.06570187
  -Hartree energ DENC   =      -677.39587868
  -exchange      EXHF   =        33.23250643
  -V(xc)+E(xc)   XCENC  =       -83.58868349
  PAW double counting   =    104086.82336235  -103985.87079844
  entropy T*S    EENTRO =        -0.00312074
  eigenvalues    EBANDS =       -34.99617251
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15169233 eV

  energy without entropy =      -14.14857159  energy(sigma->0) =      -14.15065208
  exchange ACFDT corr.  =        -0.00432990  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7240: real time      0.7298
    SETDIJ:  cpu time      1.2506: real time      1.2558
    TRIAL :  cpu time     41.3176: real time     41.6412
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1166: real time      0.1177
    --------------------------------------------
      LOOP:  cpu time     43.4105: real time     43.7462

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1219450E-03  (-0.7846905E-04)
 number of electron      15.0000000 magnetization      -0.0002345
 augmentation part       -0.0035775 magnetization       0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       379.06570187
  -Hartree energ DENC   =      -677.49658845
  -exchange      EXHF   =        33.23232647
  -V(xc)+E(xc)   XCENC  =       -83.58874739
  PAW double counting   =    104098.29588303  -103997.34335896
  entropy T*S    EENTRO =        -0.00313943
  eigenvalues    EBANDS =       -34.89529435
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15181427 eV

  energy without entropy =      -14.14867485  energy(sigma->0) =      -14.15076780
  exchange ACFDT corr.  =        -0.00433416  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7246: real time      0.7301
    SETDIJ:  cpu time      1.2482: real time      1.2537
    TRIAL :  cpu time     41.1258: real time     41.4455
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1155: real time      0.1167
    --------------------------------------------
      LOOP:  cpu time     43.2158: real time     43.5476

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4611890E-04  (-0.3107243E-04)
 number of electron      15.0000000 magnetization      -0.0002286
 augmentation part       -0.0035761 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       379.06570187
  -Hartree energ DENC   =      -677.63359806
  -exchange      EXHF   =        33.23259315
  -V(xc)+E(xc)   XCENC  =       -83.58865329
  PAW double counting   =    104110.32358877  -104009.37111550
  entropy T*S    EENTRO =        -0.00314428
  eigenvalues    EBANDS =       -34.75862215
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15186039 eV

  energy without entropy =      -14.14871611  energy(sigma->0) =      -14.15081230
  exchange ACFDT corr.  =        -0.00434723  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7242: real time      0.7296
    SETDIJ:  cpu time      1.2473: real time      1.2528
    TRIAL :  cpu time     41.0077: real time     41.3267
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1162: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time     43.0971: real time     43.4281

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2338648E-04  (-0.2222705E-04)
 number of electron      15.0000000 magnetization      -0.0002225
 augmentation part       -0.0035738 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       379.06570187
  -Hartree energ DENC   =      -677.63901477
  -exchange      EXHF   =        33.23274122
  -V(xc)+E(xc)   XCENC  =       -83.58861005
  PAW double counting   =    104121.10950598  -104020.15703498
  entropy T*S    EENTRO =        -0.00314003
  eigenvalues    EBANDS =       -34.75341301
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15188378 eV

  energy without entropy =      -14.14874375  energy(sigma->0) =      -14.15083710
  exchange ACFDT corr.  =        -0.00435061  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7288
    SETDIJ:  cpu time      1.2479: real time      1.2533
    TRIAL :  cpu time     41.3525: real time     41.6753
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1165: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time     43.4418: real time     43.7767

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1425360E-04  (-0.8126039E-05)
 number of electron      15.0000000 magnetization      -0.0002163
 augmentation part       -0.0035703 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       379.06570187
  -Hartree energ DENC   =      -677.57820804
  -exchange      EXHF   =        33.23274662
  -V(xc)+E(xc)   XCENC  =       -83.58861909
  PAW double counting   =    104131.47535140  -104030.52291519
  entropy T*S    EENTRO =        -0.00313929
  eigenvalues    EBANDS =       -34.81419983
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15189803 eV

  energy without entropy =      -14.14875874  energy(sigma->0) =      -14.15085160
  exchange ACFDT corr.  =        -0.00434752  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7247: real time      0.7304
    SETDIJ:  cpu time      1.2504: real time      1.2556
    TRIAL :  cpu time     41.2627: real time     41.5841
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.6437: real time     40.9688
    CHARGE:  cpu time      0.1157: real time      0.1168
    --------------------------------------------
      LOOP:  cpu time     83.9991: real time     84.6577

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5853813E-05  (-0.7269150E-05)
 number of electron      15.0000000 magnetization      -0.0002103
 augmentation part       -0.0035655 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       379.06570187
  -Hartree energ DENC   =      -677.55784569
  -exchange      EXHF   =        33.23286635
  -V(xc)+E(xc)   XCENC  =       -83.58860782
  PAW double counting   =    104141.71800099  -104040.76554959
  entropy T*S    EENTRO =        -0.00314372
  eigenvalues    EBANDS =       -34.83463563
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15190389 eV

  energy without entropy =      -14.14876016  energy(sigma->0) =      -14.15085598
  exchange ACFDT corr.  =        -0.00434688  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0105


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7593       2 -69.8602       3 -69.6038       4 -69.8789       5 -69.7836
 
 
 
 E-fermi :   3.3872     XC(G=0):  -5.1294     alpha+bet : -8.9779

 Fermi energy:         3.3872067211

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7888      1.00000
      2      -9.9699      1.00000
      3      -8.5411      1.00000
      4      -6.7031      1.00000
      5      -4.3771      1.00000
      6      -1.5544      1.00000
      7       1.5320      1.00000
      8       4.5865     -0.00000
      9       5.3704     -0.00000
     10       7.9065     -0.00000
     11       7.9517     -0.00000
     12      11.8797      0.00000
     13      12.1546      0.00000
     14      16.1533      0.00000
     15      16.1631      0.00000
     16      16.1734      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9547      1.00000
      2      -9.1335      1.00000
      3      -7.7025      1.00000
      4      -5.8532      1.00000
      5      -3.5150      1.00000
      6      -0.7078      1.00000
      7       2.3806      1.00000
      8       5.3061     -0.00000
      9       6.0644     -0.00000
     10       8.4729     -0.00000
     11       8.6011     -0.00000
     12       9.7830      0.00000
     13      10.2981      0.00000
     14      11.4364      0.00000
     15      12.4854      0.00000
     16      12.7717      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9547      1.00000
      2      -9.1335      1.00000
      3      -7.7025      1.00000
      4      -5.8532      1.00000
      5      -3.5150      1.00000
      6      -0.7078      1.00000
      7       2.3806      1.00000
      8       5.3061     -0.00000
      9       6.0644     -0.00000
     10       8.4729     -0.00000
     11       8.6011     -0.00000
     12       9.7830      0.00000
     13      10.2981      0.00000
     14      11.4364      0.00000
     15      12.4870      0.00000
     16      12.7775      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9547      1.00000
      2      -9.1335      1.00000
      3      -7.7025      1.00000
      4      -5.8532      1.00000
      5      -3.5150      1.00000
      6      -0.7078      1.00000
      7       2.3806      1.00000
      8       5.3061     -0.00000
      9       6.0644     -0.00000
     10       8.4729     -0.00000
     11       8.6011     -0.00000
     12       9.7830      0.00000
     13      10.2981      0.00000
     14      11.4364      0.00000
     15      12.4858      0.00000
     16      12.7781      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4485      1.00000
      2      -6.6183      1.00000
      3      -5.1840      1.00000
      4      -3.3082      1.00000
      5      -0.9812      1.00000
      6       1.6410      1.00000
      7       2.6082      1.00000
      8       3.5531      0.00125
      9       4.8268     -0.00000
     10       5.0765     -0.00000
     11       6.5861     -0.00000
     12       7.6174     -0.00000
     13       8.1726     -0.00000
     14       8.6623     -0.00000
     15      10.5027      0.00000
     16      10.7982      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4485      1.00000
      2      -6.6183      1.00000
      3      -5.1840      1.00000
      4      -3.3082      1.00000
      5      -0.9812      1.00000
      6       1.6410      1.00000
      7       2.6082      1.00000
      8       3.5531      0.00125
      9       4.8268     -0.00000
     10       5.0765     -0.00000
     11       6.5861     -0.00000
     12       7.6174     -0.00000
     13       8.1726     -0.00000
     14       8.6623     -0.00000
     15      10.5026      0.00000
     16      10.7957      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4485      1.00000
      2      -6.6183      1.00000
      3      -5.1840      1.00000
      4      -3.3082      1.00000
      5      -0.9812      1.00000
      6       1.6410      1.00000
      7       2.6082      1.00000
      8       3.5531      0.00125
      9       4.8268     -0.00000
     10       5.0765     -0.00000
     11       6.5861     -0.00000
     12       7.6174     -0.00000
     13       8.1726     -0.00000
     14       8.6623     -0.00000
     15      10.5031      0.00000
     16      10.7992      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2627      1.00000
      2      -3.2544      1.00000
      3      -2.4316      1.00000
      4      -2.4033      1.00000
      5      -1.2406      1.00000
      6      -0.8455      1.00000
      7       0.7113      1.00000
      8       1.4343      1.00000
      9       3.3029      0.82083
     10       3.4682      0.17666
     11       5.7175     -0.00000
     12       6.0473     -0.00000
     13       8.3146     -0.00000
     14       8.8322     -0.00000
     15      10.3751      0.00000
     16      10.5623      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2627      1.00000
      2      -3.2543      1.00000
      3      -2.4316      1.00000
      4      -2.4033      1.00000
      5      -1.2406      1.00000
      6      -0.8454      1.00000
      7       0.7113      1.00000
      8       1.4342      1.00000
      9       3.3029      0.82087
     10       3.4682      0.17666
     11       5.7175     -0.00000
     12       6.0473     -0.00000
     13       8.3145     -0.00000
     14       8.8322     -0.00000
     15      10.3751      0.00000
     16      10.5624      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2627      1.00000
      2      -3.2543      1.00000
      3      -2.4316      1.00000
      4      -2.4033      1.00000
      5      -1.2406      1.00000
      6      -0.8454      1.00000
      7       0.7113      1.00000
      8       1.4342      1.00000
      9       3.3029      0.82086
     10       3.4682      0.17666
     11       5.7175     -0.00000
     12       6.0473     -0.00000
     13       8.3145     -0.00000
     14       8.8322     -0.00000
     15      10.3751      0.00000
     16      10.5622      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2843      1.00000
      2      -7.4583      1.00000
      3      -6.0242      1.00000
      4      -4.1533      1.00000
      5      -1.8082      1.00000
      6       0.9603      1.00000
      7       3.9110     -0.00065
      8       6.0808     -0.00000
      9       6.5691     -0.00000
     10       7.2757     -0.00000
     11       7.3315     -0.00000
     12       7.4934     -0.00000
     13       7.5676     -0.00000
     14       8.4227     -0.00000
     15       8.7948     -0.00000
     16      10.0606      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2843      1.00000
      2      -7.4583      1.00000
      3      -6.0242      1.00000
      4      -4.1533      1.00000
      5      -1.8082      1.00000
      6       0.9603      1.00000
      7       3.9110     -0.00065
      8       6.0808     -0.00000
      9       6.5691     -0.00000
     10       7.2757     -0.00000
     11       7.3315     -0.00000
     12       7.4934     -0.00000
     13       7.5676     -0.00000
     14       8.4227     -0.00000
     15       8.7948     -0.00000
     16      10.0560      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2843      1.00000
      2      -7.4583      1.00000
      3      -6.0242      1.00000
      4      -4.1533      1.00000
      5      -1.8082      1.00000
      6       0.9603      1.00000
      7       3.9110     -0.00065
      8       6.0808     -0.00000
      9       6.5692     -0.00000
     10       7.2757     -0.00000
     11       7.3315     -0.00000
     12       7.4934     -0.00000
     13       7.5676     -0.00000
     14       8.4227     -0.00000
     15       8.7948     -0.00000
     16      10.0511      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9281      1.00000
      2      -4.0962      1.00000
      3      -2.6755      1.00000
      4      -0.8282      1.00000
      5       0.0678      1.00000
      6       0.7400      1.00000
      7       1.6799      1.00000
      8       2.6006      1.00000
      9       4.1364     -0.00000
     10       4.3448     -0.00000
     11       4.9970     -0.00000
     12       5.7556     -0.00000
     13       6.6003     -0.00000
     14       7.3851     -0.00000
     15       7.4711     -0.00000
     16       8.8618      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9281      1.00000
      2      -4.0962      1.00000
      3      -2.6755      1.00000
      4      -0.8282      1.00000
      5       0.0678      1.00000
      6       0.7400      1.00000
      7       1.6799      1.00000
      8       2.6006      1.00000
      9       4.1364     -0.00000
     10       4.3448     -0.00000
     11       4.9970     -0.00000
     12       5.7556     -0.00000
     13       6.6003     -0.00000
     14       7.3851     -0.00000
     15       7.4711     -0.00000
     16       8.8614      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9281      1.00000
      2      -4.0962      1.00000
      3      -2.6755      1.00000
      4      -0.8282      1.00000
      5       0.0678      1.00000
      6       0.7400      1.00000
      7       1.6800      1.00000
      8       2.6006      1.00000
      9       4.1364     -0.00000
     10       4.3448     -0.00000
     11       4.9970     -0.00000
     12       5.7556     -0.00000
     13       6.6003     -0.00000
     14       7.3851     -0.00000
     15       7.4711     -0.00000
     16       8.9189      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9281      1.00000
      2      -4.0962      1.00000
      3      -2.6755      1.00000
      4      -0.8282      1.00000
      5       0.0678      1.00000
      6       0.7400      1.00000
      7       1.6799      1.00000
      8       2.6006      1.00000
      9       4.1364     -0.00000
     10       4.3448     -0.00000
     11       4.9970     -0.00000
     12       5.7556     -0.00000
     13       6.6003     -0.00000
     14       7.3851     -0.00000
     15       7.4711     -0.00000
     16       8.8434     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9281      1.00000
      2      -4.0962      1.00000
      3      -2.6755      1.00000
      4      -0.8282      1.00000
      5       0.0678      1.00000
      6       0.7400      1.00000
      7       1.6800      1.00000
      8       2.6006      1.00000
      9       4.1364     -0.00000
     10       4.3448     -0.00000
     11       4.9970     -0.00000
     12       5.7556     -0.00000
     13       6.6003     -0.00000
     14       7.3851     -0.00000
     15       7.4711     -0.00000
     16       8.9177      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9281      1.00000
      2      -4.0962      1.00000
      3      -2.6755      1.00000
      4      -0.8282      1.00000
      5       0.0678      1.00000
      6       0.7400      1.00000
      7       1.6799      1.00000
      8       2.6006      1.00000
      9       4.1364     -0.00000
     10       4.3448     -0.00000
     11       4.9970     -0.00000
     12       5.7556     -0.00000
     13       6.6003     -0.00000
     14       7.3851     -0.00000
     15       7.4711     -0.00000
     16       8.9287      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.7258      1.00000
      2      -0.7176      1.00000
      3      -0.6976      1.00000
      4       0.0379      1.00000
      5       0.0777      1.00000
      6       0.0883      1.00000
      7       1.1368      1.00000
      8       1.1542      1.00000
      9       1.8185      1.00000
     10       2.7356      1.00002
     11       4.1546     -0.00000
     12       4.1554     -0.00000
     13       5.9209     -0.00000
     14       5.9478     -0.00000
     15       5.9612     -0.00000
     16       8.0629     -0.00000
 Fermi energy:         3.3872067211

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7889      1.00000
      2      -9.9700      1.00000
      3      -8.5412      1.00000
      4      -6.7031      1.00000
      5      -4.3773      1.00000
      6      -1.5545      1.00000
      7       1.5319      1.00000
      8       4.5865     -0.00000
      9       5.3704     -0.00000
     10       7.9065     -0.00000
     11       7.9516     -0.00000
     12      11.8797      0.00000
     13      12.1545      0.00000
     14      16.1531      0.00000
     15      16.1600      0.00000
     16      16.1767      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9547      1.00000
      2      -9.1336      1.00000
      3      -7.7025      1.00000
      4      -5.8533      1.00000
      5      -3.5152      1.00000
      6      -0.7078      1.00000
      7       2.3806      1.00000
      8       5.3060     -0.00000
      9       6.0644     -0.00000
     10       8.4728     -0.00000
     11       8.6010     -0.00000
     12       9.7829      0.00000
     13      10.2981      0.00000
     14      11.4364      0.00000
     15      12.4860      0.00000
     16      12.7799      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9547      1.00000
      2      -9.1336      1.00000
      3      -7.7025      1.00000
      4      -5.8533      1.00000
      5      -3.5152      1.00000
      6      -0.7078      1.00000
      7       2.3806      1.00000
      8       5.3060     -0.00000
      9       6.0644     -0.00000
     10       8.4728     -0.00000
     11       8.6010     -0.00000
     12       9.7829      0.00000
     13      10.2981      0.00000
     14      11.4364      0.00000
     15      12.4854      0.00000
     16      12.7773      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9547      1.00000
      2      -9.1336      1.00000
      3      -7.7025      1.00000
      4      -5.8533      1.00000
      5      -3.5152      1.00000
      6      -0.7078      1.00000
      7       2.3806      1.00000
      8       5.3060     -0.00000
      9       6.0644     -0.00000
     10       8.4728     -0.00000
     11       8.6010     -0.00000
     12       9.7829      0.00000
     13      10.2981      0.00000
     14      11.4364      0.00000
     15      12.4859      0.00000
     16      12.7757      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4486      1.00000
      2      -6.6184      1.00000
      3      -5.1841      1.00000
      4      -3.3083      1.00000
      5      -0.9814      1.00000
      6       1.6409      1.00000
      7       2.6082      1.00000
      8       3.5531      0.00138
      9       4.8267     -0.00000
     10       5.0764     -0.00000
     11       6.5860     -0.00000
     12       7.6174     -0.00000
     13       8.1726     -0.00000
     14       8.6621     -0.00000
     15      10.5027      0.00000
     16      10.7980      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4486      1.00000
      2      -6.6184      1.00000
      3      -5.1841      1.00000
      4      -3.3083      1.00000
      5      -0.9814      1.00000
      6       1.6409      1.00000
      7       2.6082      1.00000
      8       3.5531      0.00138
      9       4.8267     -0.00000
     10       5.0764     -0.00000
     11       6.5860     -0.00000
     12       7.6174     -0.00000
     13       8.1726     -0.00000
     14       8.6621     -0.00000
     15      10.5027      0.00000
     16      10.7959      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4486      1.00000
      2      -6.6184      1.00000
      3      -5.1841      1.00000
      4      -3.3083      1.00000
      5      -0.9814      1.00000
      6       1.6409      1.00000
      7       2.6082      1.00000
      8       3.5531      0.00137
      9       4.8267     -0.00000
     10       5.0764     -0.00000
     11       6.5860     -0.00000
     12       7.6174     -0.00000
     13       8.1726     -0.00000
     14       8.6621     -0.00000
     15      10.5030      0.00000
     16      10.7971      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2628      1.00000
      2      -3.2544      1.00000
      3      -2.4317      1.00000
      4      -2.4034      1.00000
      5      -1.2407      1.00000
      6      -0.8455      1.00000
      7       0.7112      1.00000
      8       1.4341      1.00000
      9       3.3026      0.82210
     10       3.4679      0.17769
     11       5.7174     -0.00000
     12       6.0472     -0.00000
     13       8.3145     -0.00000
     14       8.8321     -0.00000
     15      10.3751      0.00000
     16      10.5622      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2627      1.00000
      2      -3.2544      1.00000
      3      -2.4317      1.00000
      4      -2.4034      1.00000
      5      -1.2407      1.00000
      6      -0.8455      1.00000
      7       0.7112      1.00000
      8       1.4341      1.00000
      9       3.3026      0.82209
     10       3.4679      0.17770
     11       5.7174     -0.00000
     12       6.0472     -0.00000
     13       8.3145     -0.00000
     14       8.8321     -0.00000
     15      10.3751      0.00000
     16      10.5622      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2627      1.00000
      2      -3.2544      1.00000
      3      -2.4317      1.00000
      4      -2.4034      1.00000
      5      -1.2407      1.00000
      6      -0.8455      1.00000
      7       0.7112      1.00000
      8       1.4341      1.00000
      9       3.3026      0.82208
     10       3.4679      0.17771
     11       5.7174     -0.00000
     12       6.0472     -0.00000
     13       8.3145     -0.00000
     14       8.8321     -0.00000
     15      10.3751      0.00000
     16      10.5622      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2843      1.00000
      2      -7.4584      1.00000
      3      -6.0243      1.00000
      4      -4.1534      1.00000
      5      -1.8085      1.00000
      6       0.9602      1.00000
      7       3.9109     -0.00065
      8       6.0808     -0.00000
      9       6.5691     -0.00000
     10       7.2757     -0.00000
     11       7.3314     -0.00000
     12       7.4933     -0.00000
     13       7.5675     -0.00000
     14       8.4226     -0.00000
     15       8.7947     -0.00000
     16      10.0402      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2843      1.00000
      2      -7.4584      1.00000
      3      -6.0243      1.00000
      4      -4.1534      1.00000
      5      -1.8085      1.00000
      6       0.9602      1.00000
      7       3.9109     -0.00065
      8       6.0808     -0.00000
      9       6.5691     -0.00000
     10       7.2757     -0.00000
     11       7.3314     -0.00000
     12       7.4933     -0.00000
     13       7.5675     -0.00000
     14       8.4226     -0.00000
     15       8.7947     -0.00000
     16      10.0382      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2843      1.00000
      2      -7.4584      1.00000
      3      -6.0243      1.00000
      4      -4.1534      1.00000
      5      -1.8085      1.00000
      6       0.9602      1.00000
      7       3.9109     -0.00065
      8       6.0808     -0.00000
      9       6.5691     -0.00000
     10       7.2757     -0.00000
     11       7.3314     -0.00000
     12       7.4933     -0.00000
     13       7.5675     -0.00000
     14       8.4226     -0.00000
     15       8.7947     -0.00000
     16      10.0525      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9282      1.00000
      2      -4.0962      1.00000
      3      -2.6756      1.00000
      4      -0.8283      1.00000
      5       0.0678      1.00000
      6       0.7399      1.00000
      7       1.6798      1.00000
      8       2.6005      1.00000
      9       4.1363     -0.00000
     10       4.3447     -0.00000
     11       4.9969     -0.00000
     12       5.7555     -0.00000
     13       6.6001     -0.00000
     14       7.3850     -0.00000
     15       7.4710     -0.00000
     16       8.8519      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9282      1.00000
      2      -4.0962      1.00000
      3      -2.6756      1.00000
      4      -0.8283      1.00000
      5       0.0678      1.00000
      6       0.7399      1.00000
      7       1.6798      1.00000
      8       2.6005      1.00000
      9       4.1363     -0.00000
     10       4.3447     -0.00000
     11       4.9969     -0.00000
     12       5.7555     -0.00000
     13       6.6001     -0.00000
     14       7.3850     -0.00000
     15       7.4710     -0.00000
     16       8.8413     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9282      1.00000
      2      -4.0962      1.00000
      3      -2.6756      1.00000
      4      -0.8283      1.00000
      5       0.0678      1.00000
      6       0.7399      1.00000
      7       1.6798      1.00000
      8       2.6005      1.00000
      9       4.1363     -0.00000
     10       4.3447     -0.00000
     11       4.9969     -0.00000
     12       5.7555     -0.00000
     13       6.6001     -0.00000
     14       7.3850     -0.00000
     15       7.4710     -0.00000
     16       8.8515      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9282      1.00000
      2      -4.0962      1.00000
      3      -2.6756      1.00000
      4      -0.8283      1.00000
      5       0.0678      1.00000
      6       0.7399      1.00000
      7       1.6798      1.00000
      8       2.6005      1.00000
      9       4.1363     -0.00000
     10       4.3447     -0.00000
     11       4.9969     -0.00000
     12       5.7555     -0.00000
     13       6.6001     -0.00000
     14       7.3850     -0.00000
     15       7.4710     -0.00000
     16       8.8809      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9282      1.00000
      2      -4.0962      1.00000
      3      -2.6756      1.00000
      4      -0.8283      1.00000
      5       0.0678      1.00000
      6       0.7399      1.00000
      7       1.6798      1.00000
      8       2.6005      1.00000
      9       4.1363     -0.00000
     10       4.3447     -0.00000
     11       4.9969     -0.00000
     12       5.7555     -0.00000
     13       6.6001     -0.00000
     14       7.3850     -0.00000
     15       7.4710     -0.00000
     16       8.8447      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9282      1.00000
      2      -4.0962      1.00000
      3      -2.6756      1.00000
      4      -0.8283      1.00000
      5       0.0678      1.00000
      6       0.7399      1.00000
      7       1.6798      1.00000
      8       2.6005      1.00000
      9       4.1363     -0.00000
     10       4.3447     -0.00000
     11       4.9969     -0.00000
     12       5.7555     -0.00000
     13       6.6001     -0.00000
     14       7.3850     -0.00000
     15       7.4710     -0.00000
     16       8.8680      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.7258      1.00000
      2      -0.7177      1.00000
      3      -0.6977      1.00000
      4       0.0379      1.00000
      5       0.0777      1.00000
      6       0.0883      1.00000
      7       1.1367      1.00000
      8       1.1542      1.00000
      9       1.8185      1.00000
     10       2.7356      1.00002
     11       4.1545     -0.00000
     12       4.1554     -0.00000
     13       5.9207     -0.00000
     14       5.9476     -0.00000
     15       5.9610     -0.00000
     16       8.0594     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.062  13.762  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.762  23.486  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.470  -0.000   0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.062  13.762   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.762  23.486   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010   0.000   5.470   0.000  -0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
117.542 -62.769  -0.000  -0.176   0.000   0.000  -0.008  -0.000
-62.769  33.520   0.000   0.085  -0.000  -0.000   0.006   0.000
 -0.000   0.000   2.089  -0.000   0.000  -0.324   0.000   0.000
 -0.176   0.085  -0.000   1.650   0.000   0.000  -0.254  -0.000
  0.000  -0.000   0.000   0.000   2.089   0.000  -0.000  -0.324
  0.000  -0.000  -0.324   0.000   0.000   0.050  -0.000  -0.000
 -0.008   0.006   0.000  -0.254  -0.000  -0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.324  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.002   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   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     33.6043: real time     33.8446
    FORNL :  cpu time      0.3807: real time      0.3853
    FORCOR:  cpu time      1.9716: 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
 -----------------------------------------------------------------------------------------------
   0.267E-05 0.519E-06 0.180E+03   0.467E-13 0.291E-13 -.179E+03   -.319E-05 -.112E-05 -.109E+01
   0.138E-04 -.126E-05 0.882E+02   -.786E-14 -.474E-14 -.891E+02   -.101E-04 0.940E-06 0.830E+00
   0.253E-05 0.201E-05 -.800E+00   -.126E-12 -.705E-13 0.729E+00   -.489E-05 0.910E-06 0.950E-01
   -.321E-05 0.746E-05 -.885E+02   0.119E-12 0.724E-13 0.894E+02   0.621E-05 -.733E-05 -.838E+00
   0.507E-04 -.264E-04 -.179E+03   -.417E-13 -.231E-13 0.178E+03   -.561E-04 0.305E-04 0.101E+01
 -----------------------------------------------------------------------------------------------
   0.707E-04 -.184E-04 -.148E-01   -.971E-14 0.313E-14 0.568E-13   -.681E-04 0.239E-04 0.111E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001     -0.000002     -0.074251
      0.00000      0.00000      2.34335         0.000004     -0.000002      0.004197
      1.42873      0.82488      4.70240        -0.000003      0.000001      0.022250
      2.85746      1.64976      7.08149         0.000004     -0.000000      0.029715
      0.00000      0.00000      9.44943        -0.000004      0.000003      0.018089
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000006     -0.003579


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.15190389 eV

  energy  without entropy=      -14.14876016  energy(sigma->0) =      -14.15085598
 
 d Force = 0.2419031E-03[ 0.236E-03, 0.248E-03]  d Energy = 0.2310673E-03 0.108E-04
 d Force = 0.9602888E+00[ 0.960E+00, 0.961E+00]  d Ewald  = 0.9602888E+00-0.239E-08


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


    POTLOK:  cpu time      1.9712: real time      1.9822


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.831E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  14.9699
 eigenvalue spectrum of G is 14.9699


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


    WAVPRE:  cpu time      0.0061: real time      0.0541
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0344: real time      0.0345
    POTLOK:  cpu time      1.9709: real time      1.9822
    EDDIAG:  cpu time     40.8413: real time     41.1653
    CHARGE:  cpu time      0.1157: real time      0.1169
 writing wavefunctions
     LOOP+:  cpu time    468.0262: real time    471.8416


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


    POTLOK:  cpu time      0.7293: real time      0.7346
    SETDIJ:  cpu time      1.2265: real time      1.2316
    TRIAL :  cpu time     41.2583: real time     41.5868
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1162: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time     43.3341: real time     43.6753

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4830653E-02  (-0.2937474E-02)
 number of electron      15.0000000 magnetization      -0.0001673
 augmentation part       -0.0037688 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       376.11157962
  -Hartree energ DENC   =      -675.69520910
  -exchange      EXHF   =        33.22521292
  -V(xc)+E(xc)   XCENC  =       -83.59125554
  PAW double counting   =    103980.74868563  -103879.79550497
  entropy T*S    EENTRO =        -0.00249958
  eigenvalues    EBANDS =       -33.72931153
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14706738 eV

  energy without entropy =      -14.14456780  energy(sigma->0) =      -14.14623419
  exchange ACFDT corr.  =        -0.00399789  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7248: real time      0.7302
    SETDIJ:  cpu time      1.2306: real time      1.2370
    TRIAL :  cpu time     40.6902: real time     41.0118
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1160: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time     42.7633: real time     43.0979

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2042800E-02  (-0.1994494E-02)
 number of electron      15.0000000 magnetization      -0.0001624
 augmentation part       -0.0037533 magnetization       0.0000022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       376.11157962
  -Hartree energ DENC   =      -674.79841774
  -exchange      EXHF   =        33.22135910
  -V(xc)+E(xc)   XCENC  =       -83.59270670
  PAW double counting   =    103969.92251849  -103868.96922457
  entropy T*S    EENTRO =        -0.00240324
  eigenvalues    EBANDS =       -34.62310305
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14911018 eV

  energy without entropy =      -14.14670694  energy(sigma->0) =      -14.14830910
  exchange ACFDT corr.  =        -0.00389292  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7285
    SETDIJ:  cpu time      1.2465: real time      1.2516
    TRIAL :  cpu time     41.3404: real time     41.6652
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1161: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time     43.4276: real time     43.7643

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1480250E-02  (-0.1355543E-02)
 number of electron      15.0000000 magnetization      -0.0001586
 augmentation part       -0.0037420 magnetization       0.0000029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       376.11157962
  -Hartree energ DENC   =      -674.32860690
  -exchange      EXHF   =        33.21836855
  -V(xc)+E(xc)   XCENC  =       -83.59380847
  PAW double counting   =    103969.04461439  -103868.09124919
  entropy T*S    EENTRO =        -0.00241495
  eigenvalues    EBANDS =       -35.09046944
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15059043 eV

  energy without entropy =      -14.14817548  energy(sigma->0) =      -14.14978545
  exchange ACFDT corr.  =        -0.00382547  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7292
    SETDIJ:  cpu time      1.2461: real time      1.2516
    TRIAL :  cpu time     41.3888: real time     41.7164
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1164: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time     43.4767: real time     43.8164

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1021205E-02  (-0.7024791E-03)
 number of electron      15.0000000 magnetization      -0.0001554
 augmentation part       -0.0037385 magnetization       0.0000026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       376.11157962
  -Hartree energ DENC   =      -674.51422654
  -exchange      EXHF   =        33.21769259
  -V(xc)+E(xc)   XCENC  =       -83.59403841
  PAW double counting   =    103980.63135651  -103879.67805291
  entropy T*S    EENTRO =        -0.00245955
  eigenvalues    EBANDS =       -34.90489180
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15161163 eV

  energy without entropy =      -14.14915209  energy(sigma->0) =      -14.15079179
  exchange ACFDT corr.  =        -0.00383390  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7244: real time      0.7298
    SETDIJ:  cpu time      1.2467: real time      1.2522
    TRIAL :  cpu time     41.2563: real time     41.5859
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1163: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time     43.3453: real time     43.6870

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4637646E-03  (-0.3006739E-03)
 number of electron      15.0000000 magnetization      -0.0001519
 augmentation part       -0.0037370 magnetization       0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       376.11157962
  -Hartree energ DENC   =      -674.79427912
  -exchange      EXHF   =        33.21819391
  -V(xc)+E(xc)   XCENC  =       -83.59386267
  PAW double counting   =    103997.70617838  -103896.75296870
  entropy T*S    EENTRO =        -0.00247546
  eigenvalues    EBANDS =       -34.62584153
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15207540 eV

  energy without entropy =      -14.14959994  energy(sigma->0) =      -14.15125025
  exchange ACFDT corr.  =        -0.00386531  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7242: real time      0.7300
    SETDIJ:  cpu time      1.2486: real time      1.2537
    TRIAL :  cpu time     41.4145: real time     41.7451
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1159: real time      0.1171
    --------------------------------------------
      LOOP:  cpu time     43.5048: real time     43.8476

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2260944E-03  (-0.1716847E-03)
 number of electron      15.0000000 magnetization      -0.0001480
 augmentation part       -0.0037332 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       376.11157962
  -Hartree energ DENC   =      -674.81634558
  -exchange      EXHF   =        33.21861011
  -V(xc)+E(xc)   XCENC  =       -83.59373974
  PAW double counting   =    104018.70318519  -103917.75010314
  entropy T*S    EENTRO =        -0.00247241
  eigenvalues    EBANDS =       -34.60439675
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15230149 eV

  energy without entropy =      -14.14982908  energy(sigma->0) =      -14.15147736
  exchange ACFDT corr.  =        -0.00387639  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7288
    SETDIJ:  cpu time      1.2472: real time      1.2527
    TRIAL :  cpu time     40.8872: real time     41.2128
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1159: real time      0.1170
    --------------------------------------------
      LOOP:  cpu time     42.9753: real time     43.3129

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1184339E-03  (-0.8178428E-04)
 number of electron      15.0000000 magnetization      -0.0001439
 augmentation part       -0.0037256 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       376.11157962
  -Hartree energ DENC   =      -674.70334398
  -exchange      EXHF   =        33.21874551
  -V(xc)+E(xc)   XCENC  =       -83.59371630
  PAW double counting   =    104041.79811723  -103940.84505365
  entropy T*S    EENTRO =        -0.00247602
  eigenvalues    EBANDS =       -34.71766019
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15241993 eV

  energy without entropy =      -14.14994391  energy(sigma->0) =      -14.15159459
  exchange ACFDT corr.  =        -0.00387415  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7240: real time      0.7294
    SETDIJ:  cpu time      1.2474: real time      1.2528
    TRIAL :  cpu time     40.8772: real time     41.2026
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1168: real time      0.1179
    --------------------------------------------
      LOOP:  cpu time     42.9670: real time     43.3044

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6155459E-04  (-0.5852470E-04)
 number of electron      15.0000000 magnetization      -0.0001397
 augmentation part       -0.0037158 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       376.11157962
  -Hartree energ DENC   =      -674.66731728
  -exchange      EXHF   =        33.21889070
  -V(xc)+E(xc)   XCENC  =       -83.59367043
  PAW double counting   =    104066.88939549  -103965.93637055
  entropy T*S    EENTRO =        -0.00248711
  eigenvalues    EBANDS =       -34.75389726
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15248148 eV

  energy without entropy =      -14.14999437  energy(sigma->0) =      -14.15165244
  exchange ACFDT corr.  =        -0.00387678  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7245: real time      0.7300
    SETDIJ:  cpu time      1.2472: real time      1.2527
    TRIAL :  cpu time     40.6962: real time     41.0143
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1163: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time     42.7859: real time     43.1162

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4768385E-04  (-0.3593913E-04)
 number of electron      15.0000000 magnetization      -0.0001354
 augmentation part       -0.0037054 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       376.11157962
  -Hartree energ DENC   =      -674.72248619
  -exchange      EXHF   =        33.21905931
  -V(xc)+E(xc)   XCENC  =       -83.59360480
  PAW double counting   =    104091.52469471  -103990.57166999
  entropy T*S    EENTRO =        -0.00249475
  eigenvalues    EBANDS =       -34.69899896
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15252917 eV

  energy without entropy =      -14.15003441  energy(sigma->0) =      -14.15169758
  exchange ACFDT corr.  =        -0.00388480  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7287
    SETDIJ:  cpu time      1.2489: real time      1.2544
    TRIAL :  cpu time     41.1195: real time     41.4476
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1156: real time      0.1168
    --------------------------------------------
      LOOP:  cpu time     43.2090: real time     43.5491

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2677692E-04  (-0.1933459E-04)
 number of electron      15.0000000 magnetization      -0.0001312
 augmentation part       -0.0036956 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       376.11157962
  -Hartree energ DENC   =      -674.76607301
  -exchange      EXHF   =        33.21908640
  -V(xc)+E(xc)   XCENC  =       -83.59358880
  PAW double counting   =    104113.86437909  -104012.91132843
  entropy T*S    EENTRO =        -0.00249553
  eigenvalues    EBANDS =       -34.65550032
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15255594 eV

  energy without entropy =      -14.15006042  energy(sigma->0) =      -14.15172410
  exchange ACFDT corr.  =        -0.00389044  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7240: real time      0.7297
    SETDIJ:  cpu time      1.2468: real time      1.2520
    TRIAL :  cpu time     41.0740: real time     41.4004
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1160: real time      0.1171
    --------------------------------------------
      LOOP:  cpu time     43.1627: real time     43.5011

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1529408E-04  (-0.1022929E-04)
 number of electron      15.0000000 magnetization      -0.0001272
 augmentation part       -0.0036871 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       376.11157962
  -Hartree energ DENC   =      -674.75176801
  -exchange      EXHF   =        33.21896522
  -V(xc)+E(xc)   XCENC  =       -83.59363180
  PAW double counting   =    104132.98968446  -104032.03665503
  entropy T*S    EENTRO =        -0.00249483
  eigenvalues    EBANDS =       -34.66963443
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15257124 eV

  energy without entropy =      -14.15007641  energy(sigma->0) =      -14.15173963
  exchange ACFDT corr.  =        -0.00389120  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7246: real time      0.7300
    SETDIJ:  cpu time      1.2473: real time      1.2524
    TRIAL :  cpu time     41.0543: real time     41.3828
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.6091: real time     40.9347
    CHARGE:  cpu time      0.1157: real time      0.1167
    --------------------------------------------
      LOOP:  cpu time     83.7531: real time     84.4189

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7537048E-05  (-0.4387277E-05)
 number of electron      15.0000000 magnetization      -0.0001235
 augmentation part       -0.0036799 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       376.11157962
  -Hartree energ DENC   =      -674.71842076
  -exchange      EXHF   =        33.21880442
  -V(xc)+E(xc)   XCENC  =       -83.59368059
  PAW double counting   =    104149.24521700  -104048.29215780
  entropy T*S    EENTRO =        -0.00249804
  eigenvalues    EBANDS =       -34.70284229
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15257877 eV

  energy without entropy =      -14.15008074  energy(sigma->0) =      -14.15174609
  exchange ACFDT corr.  =        -0.00389088  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0793


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7637       2 -69.8571       3 -69.5895       4 -69.8727       5 -69.7801
 
 
 
 E-fermi :   3.3844     XC(G=0):  -5.1311     alpha+bet : -8.9779

 Fermi energy:         3.3844452658

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7686      1.00000
      2      -9.9598      1.00000
      3      -8.5320      1.00000
      4      -6.6974      1.00000
      5      -4.3819      1.00000
      6      -1.5521      1.00000
      7       1.5234      1.00000
      8       4.5773     -0.00000
      9       5.3629     -0.00000
     10       7.9019     -0.00000
     11       7.9450     -0.00000
     12      11.8777      0.00000
     13      12.1483      0.00000
     14      16.1714      0.00000
     15      16.1819      0.00000
     16      16.1938      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9344      1.00000
      2      -9.1234      1.00000
      3      -7.6934      1.00000
      4      -5.8475      1.00000
      5      -3.5199      1.00000
      6      -0.7055      1.00000
      7       2.3722      1.00000
      8       5.2973     -0.00000
      9       6.0570     -0.00000
     10       8.4708     -0.00000
     11       8.5957     -0.00000
     12       9.7988      0.00000
     13      10.3083      0.00000
     14      11.4443      0.00000
     15      12.4824      0.00000
     16      12.7722      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9344      1.00000
      2      -9.1234      1.00000
      3      -7.6934      1.00000
      4      -5.8475      1.00000
      5      -3.5199      1.00000
      6      -0.7055      1.00000
      7       2.3722      1.00000
      8       5.2973     -0.00000
      9       6.0570     -0.00000
     10       8.4708     -0.00000
     11       8.5957     -0.00000
     12       9.7988      0.00000
     13      10.3083      0.00000
     14      11.4443      0.00000
     15      12.4834      0.00000
     16      12.7766      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9344      1.00000
      2      -9.1234      1.00000
      3      -7.6934      1.00000
      4      -5.8475      1.00000
      5      -3.5199      1.00000
      6      -0.7055      1.00000
      7       2.3722      1.00000
      8       5.2973     -0.00000
      9       6.0570     -0.00000
     10       8.4708     -0.00000
     11       8.5957     -0.00000
     12       9.7988      0.00000
     13      10.3083      0.00000
     14      11.4443      0.00000
     15      12.4827      0.00000
     16      12.7774      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4280      1.00000
      2      -6.6080      1.00000
      3      -5.1748      1.00000
      4      -3.3024      1.00000
      5      -0.9862      1.00000
      6       1.6461      1.00000
      7       2.6256      1.00000
      8       3.5633     -0.01115
      9       4.8316     -0.00000
     10       5.0730     -0.00000
     11       6.5918     -0.00000
     12       7.6090     -0.00000
     13       8.1653     -0.00000
     14       8.6577     -0.00000
     15      10.4990      0.00000
     16      10.7917      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4280      1.00000
      2      -6.6080      1.00000
      3      -5.1748      1.00000
      4      -3.3024      1.00000
      5      -0.9862      1.00000
      6       1.6461      1.00000
      7       2.6256      1.00000
      8       3.5633     -0.01115
      9       4.8316     -0.00000
     10       5.0730     -0.00000
     11       6.5918     -0.00000
     12       7.6090     -0.00000
     13       8.1653     -0.00000
     14       8.6577     -0.00000
     15      10.4989      0.00000
     16      10.7895      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4280      1.00000
      2      -6.6080      1.00000
      3      -5.1748      1.00000
      4      -3.3024      1.00000
      5      -0.9862      1.00000
      6       1.6461      1.00000
      7       2.6256      1.00000
      8       3.5633     -0.01115
      9       4.8316     -0.00000
     10       5.0730     -0.00000
     11       6.5918     -0.00000
     12       7.6090     -0.00000
     13       8.1653     -0.00000
     14       8.6577     -0.00000
     15      10.4993      0.00000
     16      10.7924      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2416      1.00000
      2      -3.2334      1.00000
      3      -2.4215      1.00000
      4      -2.3914      1.00000
      5      -1.2299      1.00000
      6      -0.8372      1.00000
      7       0.7167      1.00000
      8       1.4392      1.00000
      9       3.2975      0.83031
     10       3.4615      0.19263
     11       5.7200     -0.00000
     12       6.0477     -0.00000
     13       8.3053     -0.00000
     14       8.8264     -0.00000
     15      10.3948      0.00000
     16      10.5632      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2416      1.00000
      2      -3.2334      1.00000
      3      -2.4215      1.00000
      4      -2.3914      1.00000
      5      -1.2299      1.00000
      6      -0.8372      1.00000
      7       0.7167      1.00000
      8       1.4392      1.00000
      9       3.2975      0.83036
     10       3.4615      0.19263
     11       5.7200     -0.00000
     12       6.0477     -0.00000
     13       8.3053     -0.00000
     14       8.8264     -0.00000
     15      10.3948      0.00000
     16      10.5632      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2416      1.00000
      2      -3.2334      1.00000
      3      -2.4215      1.00000
      4      -2.3914      1.00000
      5      -1.2299      1.00000
      6      -0.8372      1.00000
      7       0.7167      1.00000
      8       1.4392      1.00000
      9       3.2975      0.83034
     10       3.4615      0.19262
     11       5.7200     -0.00000
     12       6.0477     -0.00000
     13       8.3053     -0.00000
     14       8.8264     -0.00000
     15      10.3948      0.00000
     16      10.5632      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2639      1.00000
      2      -7.4481      1.00000
      3      -6.0151      1.00000
      4      -4.1475      1.00000
      5      -1.8134      1.00000
      6       0.9627      1.00000
      7       3.9049     -0.00071
      8       6.0896     -0.00000
      9       6.5841     -0.00000
     10       7.2865     -0.00000
     11       7.3363     -0.00000
     12       7.5012     -0.00000
     13       7.5626     -0.00000
     14       8.4311     -0.00000
     15       8.8032     -0.00000
     16      10.0574      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2639      1.00000
      2      -7.4481      1.00000
      3      -6.0151      1.00000
      4      -4.1475      1.00000
      5      -1.8134      1.00000
      6       0.9627      1.00000
      7       3.9049     -0.00071
      8       6.0896     -0.00000
      9       6.5841     -0.00000
     10       7.2865     -0.00000
     11       7.3363     -0.00000
     12       7.5012     -0.00000
     13       7.5625     -0.00000
     14       8.4311     -0.00000
     15       8.8032     -0.00000
     16      10.0529      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2639      1.00000
      2      -7.4481      1.00000
      3      -6.0151      1.00000
      4      -4.1475      1.00000
      5      -1.8134      1.00000
      6       0.9627      1.00000
      7       3.9049     -0.00071
      8       6.0896     -0.00000
      9       6.5841     -0.00000
     10       7.2865     -0.00000
     11       7.3363     -0.00000
     12       7.5012     -0.00000
     13       7.5626     -0.00000
     14       8.4311     -0.00000
     15       8.8032     -0.00000
     16      10.0477      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9075      1.00000
      2      -4.0857      1.00000
      3      -2.6661      1.00000
      4      -0.8218      1.00000
      5       0.0888      1.00000
      6       0.7478      1.00000
      7       1.6802      1.00000
      8       2.6069      1.00000
      9       4.1416     -0.00000
     10       4.3505     -0.00000
     11       5.0135     -0.00000
     12       5.7620     -0.00000
     13       6.5990     -0.00000
     14       7.3815     -0.00000
     15       7.4717     -0.00000
     16       8.8620      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9075      1.00000
      2      -4.0857      1.00000
      3      -2.6661      1.00000
      4      -0.8218      1.00000
      5       0.0888      1.00000
      6       0.7478      1.00000
      7       1.6802      1.00000
      8       2.6069      1.00000
      9       4.1416     -0.00000
     10       4.3505     -0.00000
     11       5.0135     -0.00000
     12       5.7620     -0.00000
     13       6.5990     -0.00000
     14       7.3815     -0.00000
     15       7.4717     -0.00000
     16       8.8614      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9075      1.00000
      2      -4.0857      1.00000
      3      -2.6661      1.00000
      4      -0.8218      1.00000
      5       0.0888      1.00000
      6       0.7478      1.00000
      7       1.6802      1.00000
      8       2.6069      1.00000
      9       4.1416     -0.00000
     10       4.3505     -0.00000
     11       5.0135     -0.00000
     12       5.7620     -0.00000
     13       6.5990     -0.00000
     14       7.3815     -0.00000
     15       7.4717     -0.00000
     16       8.9205      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9075      1.00000
      2      -4.0857      1.00000
      3      -2.6661      1.00000
      4      -0.8218      1.00000
      5       0.0888      1.00000
      6       0.7478      1.00000
      7       1.6802      1.00000
      8       2.6069      1.00000
      9       4.1416     -0.00000
     10       4.3505     -0.00000
     11       5.0135     -0.00000
     12       5.7620     -0.00000
     13       6.5990     -0.00000
     14       7.3815     -0.00000
     15       7.4717     -0.00000
     16       8.8437      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9075      1.00000
      2      -4.0857      1.00000
      3      -2.6661      1.00000
      4      -0.8218      1.00000
      5       0.0888      1.00000
      6       0.7478      1.00000
      7       1.6802      1.00000
      8       2.6069      1.00000
      9       4.1416     -0.00000
     10       4.3505     -0.00000
     11       5.0135     -0.00000
     12       5.7620     -0.00000
     13       6.5990     -0.00000
     14       7.3815     -0.00000
     15       7.4717     -0.00000
     16       8.9206      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9075      1.00000
      2      -4.0857      1.00000
      3      -2.6661      1.00000
      4      -0.8218      1.00000
      5       0.0888      1.00000
      6       0.7478      1.00000
      7       1.6802      1.00000
      8       2.6069      1.00000
      9       4.1416     -0.00000
     10       4.3505     -0.00000
     11       5.0135     -0.00000
     12       5.7620     -0.00000
     13       6.5990     -0.00000
     14       7.3815     -0.00000
     15       7.4717     -0.00000
     16       8.9319      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.7049      1.00000
      2      -0.6971      1.00000
      3      -0.6773      1.00000
      4       0.0507      1.00000
      5       0.0873      1.00000
      6       0.0980      1.00000
      7       1.1483      1.00000
      8       1.1654      1.00000
      9       1.8248      1.00000
     10       2.7411      1.00003
     11       4.1582     -0.00000
     12       4.1610     -0.00000
     13       5.9166     -0.00000
     14       5.9417     -0.00000
     15       5.9556     -0.00000
     16       8.0644     -0.00000
 Fermi energy:         3.3844452658

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7686      1.00000
      2      -9.9599      1.00000
      3      -8.5321      1.00000
      4      -6.6974      1.00000
      5      -4.3820      1.00000
      6      -1.5522      1.00000
      7       1.5233      1.00000
      8       4.5773     -0.00000
      9       5.3629     -0.00000
     10       7.9019     -0.00000
     11       7.9450     -0.00000
     12      11.8777      0.00000
     13      12.1483      0.00000
     14      16.1712      0.00000
     15      16.1787      0.00000
     16      16.1962      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9344      1.00000
      2      -9.1234      1.00000
      3      -7.6934      1.00000
      4      -5.8475      1.00000
      5      -3.5200      1.00000
      6      -0.7055      1.00000
      7       2.3721      1.00000
      8       5.2973     -0.00000
      9       6.0570     -0.00000
     10       8.4708     -0.00000
     11       8.5957     -0.00000
     12       9.7988      0.00000
     13      10.3083      0.00000
     14      11.4443      0.00000
     15      12.4829      0.00000
     16      12.7787      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9344      1.00000
      2      -9.1234      1.00000
      3      -7.6934      1.00000
      4      -5.8475      1.00000
      5      -3.5200      1.00000
      6      -0.7055      1.00000
      7       2.3721      1.00000
      8       5.2973     -0.00000
      9       6.0570     -0.00000
     10       8.4708     -0.00000
     11       8.5957     -0.00000
     12       9.7988      0.00000
     13      10.3083      0.00000
     14      11.4443      0.00000
     15      12.4823      0.00000
     16      12.7761      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9344      1.00000
      2      -9.1234      1.00000
      3      -7.6934      1.00000
      4      -5.8475      1.00000
      5      -3.5200      1.00000
      6      -0.7055      1.00000
      7       2.3721      1.00000
      8       5.2973     -0.00000
      9       6.0570     -0.00000
     10       8.4708     -0.00000
     11       8.5957     -0.00000
     12       9.7988      0.00000
     13      10.3083      0.00000
     14      11.4443      0.00000
     15      12.4828      0.00000
     16      12.7743      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4281      1.00000
      2      -6.6081      1.00000
      3      -5.1749      1.00000
      4      -3.3025      1.00000
      5      -0.9864      1.00000
      6       1.6461      1.00000
      7       2.6256      1.00000
      8       3.5633     -0.01110
      9       4.8316     -0.00000
     10       5.0730     -0.00000
     11       6.5917     -0.00000
     12       7.6090     -0.00000
     13       8.1653     -0.00000
     14       8.6575     -0.00000
     15      10.4990      0.00000
     16      10.7915      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4281      1.00000
      2      -6.6081      1.00000
      3      -5.1749      1.00000
      4      -3.3025      1.00000
      5      -0.9864      1.00000
      6       1.6461      1.00000
      7       2.6256      1.00000
      8       3.5633     -0.01110
      9       4.8316     -0.00000
     10       5.0730     -0.00000
     11       6.5917     -0.00000
     12       7.6090     -0.00000
     13       8.1653     -0.00000
     14       8.6575     -0.00000
     15      10.4990      0.00000
     16      10.7896      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4281      1.00000
      2      -6.6081      1.00000
      3      -5.1749      1.00000
      4      -3.3025      1.00000
      5      -0.9864      1.00000
      6       1.6461      1.00000
      7       2.6255      1.00000
      8       3.5633     -0.01110
      9       4.8316     -0.00000
     10       5.0730     -0.00000
     11       6.5917     -0.00000
     12       7.6090     -0.00000
     13       8.1653     -0.00000
     14       8.6575     -0.00000
     15      10.4992      0.00000
     16      10.7907      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2417      1.00000
      2      -3.2334      1.00000
      3      -2.4216      1.00000
      4      -2.3915      1.00000
      5      -1.2299      1.00000
      6      -0.8372      1.00000
      7       0.7167      1.00000
      8       1.4391      1.00000
      9       3.2973      0.83102
     10       3.4613      0.19332
     11       5.7200     -0.00000
     12       6.0476     -0.00000
     13       8.3052     -0.00000
     14       8.8263     -0.00000
     15      10.3948      0.00000
     16      10.5631      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2417      1.00000
      2      -3.2334      1.00000
      3      -2.4216      1.00000
      4      -2.3915      1.00000
      5      -1.2299      1.00000
      6      -0.8372      1.00000
      7       0.7167      1.00000
      8       1.4391      1.00000
      9       3.2973      0.83103
     10       3.4613      0.19332
     11       5.7200     -0.00000
     12       6.0476     -0.00000
     13       8.3052     -0.00000
     14       8.8263     -0.00000
     15      10.3948      0.00000
     16      10.5631      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2417      1.00000
      2      -3.2334      1.00000
      3      -2.4216      1.00000
      4      -2.3915      1.00000
      5      -1.2299      1.00000
      6      -0.8372      1.00000
      7       0.7167      1.00000
      8       1.4391      1.00000
      9       3.2973      0.83102
     10       3.4613      0.19333
     11       5.7200     -0.00000
     12       6.0476     -0.00000
     13       8.3052     -0.00000
     14       8.8263     -0.00000
     15      10.3948      0.00000
     16      10.5631      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2639      1.00000
      2      -7.4482      1.00000
      3      -6.0151      1.00000
      4      -4.1476      1.00000
      5      -1.8135      1.00000
      6       0.9627      1.00000
      7       3.9048     -0.00071
      8       6.0895     -0.00000
      9       6.5840     -0.00000
     10       7.2865     -0.00000
     11       7.3363     -0.00000
     12       7.5011     -0.00000
     13       7.5625     -0.00000
     14       8.4311     -0.00000
     15       8.8032     -0.00000
     16      10.0363      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2639      1.00000
      2      -7.4482      1.00000
      3      -6.0151      1.00000
      4      -4.1476      1.00000
      5      -1.8135      1.00000
      6       0.9627      1.00000
      7       3.9048     -0.00071
      8       6.0895     -0.00000
      9       6.5840     -0.00000
     10       7.2865     -0.00000
     11       7.3363     -0.00000
     12       7.5011     -0.00000
     13       7.5625     -0.00000
     14       8.4311     -0.00000
     15       8.8032     -0.00000
     16      10.0347      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2639      1.00000
      2      -7.4482      1.00000
      3      -6.0151      1.00000
      4      -4.1476      1.00000
      5      -1.8135      1.00000
      6       0.9627      1.00000
      7       3.9048     -0.00071
      8       6.0895     -0.00000
      9       6.5840     -0.00000
     10       7.2865     -0.00000
     11       7.3363     -0.00000
     12       7.5011     -0.00000
     13       7.5625     -0.00000
     14       8.4311     -0.00000
     15       8.8032     -0.00000
     16      10.0487      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9075      1.00000
      2      -4.0857      1.00000
      3      -2.6662      1.00000
      4      -0.8218      1.00000
      5       0.0887      1.00000
      6       0.7477      1.00000
      7       1.6801      1.00000
      8       2.6068      1.00000
      9       4.1415     -0.00000
     10       4.3505     -0.00000
     11       5.0134     -0.00000
     12       5.7619     -0.00000
     13       6.5989     -0.00000
     14       7.3814     -0.00000
     15       7.4717     -0.00000
     16       8.8532      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9075      1.00000
      2      -4.0857      1.00000
      3      -2.6662      1.00000
      4      -0.8218      1.00000
      5       0.0887      1.00000
      6       0.7477      1.00000
      7       1.6801      1.00000
      8       2.6068      1.00000
      9       4.1415     -0.00000
     10       4.3505     -0.00000
     11       5.0134     -0.00000
     12       5.7619     -0.00000
     13       6.5989     -0.00000
     14       7.3814     -0.00000
     15       7.4717     -0.00000
     16       8.8430      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9075      1.00000
      2      -4.0857      1.00000
      3      -2.6662      1.00000
      4      -0.8218      1.00000
      5       0.0887      1.00000
      6       0.7477      1.00000
      7       1.6801      1.00000
      8       2.6068      1.00000
      9       4.1415     -0.00000
     10       4.3505     -0.00000
     11       5.0134     -0.00000
     12       5.7619     -0.00000
     13       6.5989     -0.00000
     14       7.3814     -0.00000
     15       7.4717     -0.00000
     16       8.8509      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9075      1.00000
      2      -4.0857      1.00000
      3      -2.6662      1.00000
      4      -0.8218      1.00000
      5       0.0887      1.00000
      6       0.7477      1.00000
      7       1.6801      1.00000
      8       2.6068      1.00000
      9       4.1415     -0.00000
     10       4.3505     -0.00000
     11       5.0134     -0.00000
     12       5.7619     -0.00000
     13       6.5989     -0.00000
     14       7.3814     -0.00000
     15       7.4717     -0.00000
     16       8.8805      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9075      1.00000
      2      -4.0857      1.00000
      3      -2.6662      1.00000
      4      -0.8218      1.00000
      5       0.0887      1.00000
      6       0.7477      1.00000
      7       1.6801      1.00000
      8       2.6068      1.00000
      9       4.1415     -0.00000
     10       4.3505     -0.00000
     11       5.0134     -0.00000
     12       5.7619     -0.00000
     13       6.5989     -0.00000
     14       7.3814     -0.00000
     15       7.4717     -0.00000
     16       8.8453      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9075      1.00000
      2      -4.0857      1.00000
      3      -2.6662      1.00000
      4      -0.8218      1.00000
      5       0.0887      1.00000
      6       0.7477      1.00000
      7       1.6801      1.00000
      8       2.6068      1.00000
      9       4.1415     -0.00000
     10       4.3505     -0.00000
     11       5.0134     -0.00000
     12       5.7619     -0.00000
     13       6.5989     -0.00000
     14       7.3814     -0.00000
     15       7.4717     -0.00000
     16       8.8659      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.7049      1.00000
      2      -0.6972      1.00000
      3      -0.6773      1.00000
      4       0.0506      1.00000
      5       0.0872      1.00000
      6       0.0980      1.00000
      7       1.1483      1.00000
      8       1.1654      1.00000
      9       1.8248      1.00000
     10       2.7410      1.00003
     11       4.1582     -0.00000
     12       4.1610     -0.00000
     13       5.9165     -0.00000
     14       5.9416     -0.00000
     15       5.9555     -0.00000
     16       8.0612     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.062  13.762  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.762  23.486  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.470   0.000   0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.062  13.762   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.762  23.486   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.470   0.000   0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
117.562 -62.780  -0.000  -0.182   0.000   0.000  -0.007  -0.000
-62.780  33.526   0.000   0.088  -0.000  -0.000   0.005   0.000
 -0.000   0.000   2.089  -0.000   0.000  -0.324   0.000  -0.000
 -0.182   0.088  -0.000   1.644  -0.000   0.000  -0.253   0.000
  0.000  -0.000   0.000  -0.000   2.089   0.000   0.000  -0.324
  0.000  -0.000  -0.324   0.000   0.000   0.050  -0.000  -0.000
 -0.007   0.005   0.000  -0.253   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     33.2055: real time     33.4419
    FORNL :  cpu time      0.3810: real time      0.3857
    FORCOR:  cpu time      1.9673: real time      1.9780
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.146E-04 -.893E-06 0.179E+03   0.384E-13 0.259E-13 -.178E+03   -.177E-04 0.385E-07 -.107E+01
   0.174E-04 -.361E-05 0.880E+02   0.981E-15 -.869E-15 -.888E+02   -.144E-04 0.336E-05 0.838E+00
   0.404E-05 0.818E-06 -.737E+00   -.128E-12 -.750E-13 0.673E+00   -.755E-05 0.211E-05 0.840E-01
   0.917E-05 -.306E-05 -.883E+02   0.124E-12 0.757E-13 0.891E+02   -.769E-05 0.710E-05 -.854E+00
   0.825E-04 -.255E-04 -.178E+03   -.444E-13 -.227E-13 0.177E+03   -.969E-04 0.313E-04 0.999E+00
 -----------------------------------------------------------------------------------------------
   0.135E-03 -.344E-04 -.575E-02   -.971E-14 0.313E-14 -.114E-12   -.144E-03 0.440E-04 -.576E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000003     -0.066301
      0.00000      0.00000      2.34664         0.000006     -0.000002      0.011286
      1.42873      0.82488      4.71046        -0.000001      0.000000      0.019485
      2.85746      1.64976      7.09300         0.000005      0.000002      0.015522
      0.00000      0.00000      9.46190        -0.000010      0.000003      0.020008
 -----------------------------------------------------------------------------------
    total drift:                               -0.000013      0.000011     -0.011847


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.15257877 eV

  energy  without entropy=      -14.15008074  energy(sigma->0) =      -14.15174609
 
 d Force = 0.6916281E-03[ 0.622E-03, 0.761E-03]  d Energy = 0.6748874E-03 0.167E-04
 d Force = 0.2954122E+01[ 0.295E+01, 0.296E+01]  d Ewald  = 0.2954122E+01-0.815E-07


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


    POTLOK:  cpu time      1.9696: real time      1.9806


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.554E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  10.9054
 eigenvalue spectrum of G is 10.9054


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


    WAVPRE:  cpu time      1.2455: real time      1.2952
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0342: real time      0.0344
    POTLOK:  cpu time      1.9701: real time      1.9815
    EDDIAG:  cpu time     40.7096: real time     41.0351
    CHARGE:  cpu time      0.1160: real time      0.1171
 writing wavefunctions
     LOOP+:  cpu time    640.5552: real time    645.8757


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


    POTLOK:  cpu time      0.7246: real time      0.7303
    SETDIJ:  cpu time      1.2478: real time      1.2529
    TRIAL :  cpu time     41.0782: real time     41.4000
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1164: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time     43.1712: real time     43.5058

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2190459E-02  (-0.1441688E-02)
 number of electron      15.0000000 magnetization      -0.0001002
 augmentation part       -0.0037885 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       374.21936005
  -Hartree energ DENC   =      -673.65828920
  -exchange      EXHF   =        33.21417536
  -V(xc)+E(xc)   XCENC  =       -83.59527019
  PAW double counting   =    104083.77970090  -103982.82617865
  entropy T*S    EENTRO =        -0.00210592
  eigenvalues    EBANDS =       -33.86304238
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15038078 eV

  energy without entropy =      -14.14827486  energy(sigma->0) =      -14.14967881
  exchange ACFDT corr.  =        -0.00371047  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7294
    SETDIJ:  cpu time      1.2477: real time      1.2528
    TRIAL :  cpu time     40.4125: real time     40.7312
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1165: real time      0.1177
    --------------------------------------------
      LOOP:  cpu time     42.5022: real time     42.8327

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1021803E-02  (-0.8795495E-03)
 number of electron      15.0000000 magnetization      -0.0000976
 augmentation part       -0.0037785 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       374.21936005
  -Hartree energ DENC   =      -672.95247160
  -exchange      EXHF   =        33.21124739
  -V(xc)+E(xc)   XCENC  =       -83.59637854
  PAW double counting   =    104079.53763185  -103978.58401241
  entropy T*S    EENTRO =        -0.00203637
  eigenvalues    EBANDS =       -34.56605766
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15140258 eV

  energy without entropy =      -14.14936621  energy(sigma->0) =      -14.15072379
  exchange ACFDT corr.  =        -0.00363076  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7291
    SETDIJ:  cpu time      1.2476: real time      1.2526
    TRIAL :  cpu time     40.7667: real time     41.0901
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1165: real time      0.1177
    --------------------------------------------
      LOOP:  cpu time     42.8559: real time     43.1912

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6447327E-03  (-0.6482314E-03)
 number of electron      15.0000000 magnetization      -0.0000954
 augmentation part       -0.0037712 magnetization       0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       374.21936005
  -Hartree energ DENC   =      -672.58626504
  -exchange      EXHF   =        33.20900014
  -V(xc)+E(xc)   XCENC  =       -83.59721235
  PAW double counting   =    104082.76071976  -103981.80704489
  entropy T*S    EENTRO =        -0.00204846
  eigenvalues    EBANDS =       -34.92995287
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15204731 eV

  energy without entropy =      -14.14999885  energy(sigma->0) =      -14.15136449
  exchange ACFDT corr.  =        -0.00358346  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7290
    SETDIJ:  cpu time      1.2461: real time      1.2513
    TRIAL :  cpu time     41.0581: real time     41.3807
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1162: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time     43.1452: real time     43.4800

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4847795E-03  (-0.3110851E-03)
 number of electron      15.0000000 magnetization      -0.0000936
 augmentation part       -0.0037691 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       374.21936005
  -Hartree energ DENC   =      -672.73449914
  -exchange      EXHF   =        33.20853363
  -V(xc)+E(xc)   XCENC  =       -83.59737578
  PAW double counting   =    104094.58103710  -103993.62738644
  entropy T*S    EENTRO =        -0.00208315
  eigenvalues    EBANDS =       -34.78153731
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15253209 eV

  energy without entropy =      -14.15044894  energy(sigma->0) =      -14.15183771
  exchange ACFDT corr.  =        -0.00359300  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7248: real time      0.7301
    SETDIJ:  cpu time      1.2466: real time      1.2521
    TRIAL :  cpu time     40.5257: real time     40.8446
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1157: real time      0.1168
    --------------------------------------------
      LOOP:  cpu time     42.6145: real time     42.9453

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2032547E-03  (-0.1327330E-03)
 number of electron      15.0000000 magnetization      -0.0000917
 augmentation part       -0.0037690 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       374.21936005
  -Hartree energ DENC   =      -672.95313544
  -exchange      EXHF   =        33.20894306
  -V(xc)+E(xc)   XCENC  =       -83.59723083
  PAW double counting   =    104109.19400873  -104008.24049375
  entropy T*S    EENTRO =        -0.00209674
  eigenvalues    EBANDS =       -34.56348826
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15273535 eV

  energy without entropy =      -14.15063861  energy(sigma->0) =      -14.15203643
  exchange ACFDT corr.  =        -0.00361771  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7242: real time      0.7296
    SETDIJ:  cpu time      1.2462: real time      1.2518
    TRIAL :  cpu time     40.8713: real time     41.1941
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1162: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time     42.9602: real time     43.2951

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9925776E-04  (-0.8065666E-04)
 number of electron      15.0000000 magnetization      -0.0000896
 augmentation part       -0.0037666 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       374.21936005
  -Hartree energ DENC   =      -672.96783897
  -exchange      EXHF   =        33.20925049
  -V(xc)+E(xc)   XCENC  =       -83.59714052
  PAW double counting   =    104123.55060583  -104022.59717001
  entropy T*S    EENTRO =        -0.00209617
  eigenvalues    EBANDS =       -34.54918899
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15283461 eV

  energy without entropy =      -14.15073844  energy(sigma->0) =      -14.15213588
  exchange ACFDT corr.  =        -0.00362717  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7288
    SETDIJ:  cpu time      1.2460: real time      1.2516
    TRIAL :  cpu time     41.0590: real time     41.3814
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1162: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time     43.1463: real time     43.4809

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5484671E-04  (-0.3391169E-04)
 number of electron      15.0000000 magnetization      -0.0000872
 augmentation part       -0.0037618 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       374.21936005
  -Hartree energ DENC   =      -672.87764205
  -exchange      EXHF   =        33.20933393
  -V(xc)+E(xc)   XCENC  =       -83.59712908
  PAW double counting   =    104139.14353067  -104038.19011676
  entropy T*S    EENTRO =        -0.00210055
  eigenvalues    EBANDS =       -34.63951428
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15288945 eV

  energy without entropy =      -14.15078891  energy(sigma->0) =      -14.15218927
  exchange ACFDT corr.  =        -0.00362667  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7293
    SETDIJ:  cpu time      1.2461: real time      1.2516
    TRIAL :  cpu time     41.1640: real time     41.4936
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1165: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time     43.2522: real time     43.5939

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2590506E-04  (-0.2784664E-04)
 number of electron      15.0000000 magnetization      -0.0000847
 augmentation part       -0.0037552 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       374.21936005
  -Hartree energ DENC   =      -672.84936675
  -exchange      EXHF   =        33.20943533
  -V(xc)+E(xc)   XCENC  =       -83.59709630
  PAW double counting   =    104155.41256998  -104054.45914106
  entropy T*S    EENTRO =        -0.00211117
  eigenvalues    EBANDS =       -34.66796031
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15291536 eV

  energy without entropy =      -14.15080418  energy(sigma->0) =      -14.15221163
  exchange ACFDT corr.  =        -0.00362991  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7295
    SETDIJ:  cpu time      1.2475: real time      1.2528
    TRIAL :  cpu time     40.3777: real time     40.6968
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1165: real time      0.1177
    --------------------------------------------
      LOOP:  cpu time     42.4671: real time     42.7984

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2238889E-04  (-0.1630875E-04)
 number of electron      15.0000000 magnetization      -0.0000822
 augmentation part       -0.0037481 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       374.21936005
  -Hartree energ DENC   =      -672.89324472
  -exchange      EXHF   =        33.20955946
  -V(xc)+E(xc)   XCENC  =       -83.59704521
  PAW double counting   =    104171.55003821  -104070.59663361
  entropy T*S    EENTRO =        -0.00211907
  eigenvalues    EBANDS =       -34.62424500
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15293775 eV

  energy without entropy =      -14.15081868  energy(sigma->0) =      -14.15223139
  exchange ACFDT corr.  =        -0.00363776  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7235: real time      0.7288
    SETDIJ:  cpu time      1.2477: real time      1.2529
    TRIAL :  cpu time     41.0183: real time     41.3414
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1167: real time      0.1179
    --------------------------------------------
      LOOP:  cpu time     43.1079: real time     43.4428

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1211328E-04  (-0.8574833E-05)
 number of electron      15.0000000 magnetization      -0.0000798
 augmentation part       -0.0037412 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       374.21936005
  -Hartree energ DENC   =      -672.92732489
  -exchange      EXHF   =        33.20957640
  -V(xc)+E(xc)   XCENC  =       -83.59703197
  PAW double counting   =    104186.19685241  -104085.24342227
  entropy T*S    EENTRO =        -0.00212110
  eigenvalues    EBANDS =       -34.59022478
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15294986 eV

  energy without entropy =      -14.15082876  energy(sigma->0) =      -14.15224283
  exchange ACFDT corr.  =        -0.00364376  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7288
    SETDIJ:  cpu time      1.2462: real time      1.2515
    TRIAL :  cpu time     40.6912: real time     41.0190
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.7417: real time     41.0697
    CHARGE:  cpu time      0.1164: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time     83.5203: real time     84.1882

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6829432E-05  (-0.4801906E-05)
 number of electron      15.0000000 magnetization      -0.0000775
 augmentation part       -0.0037352 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       374.21936005
  -Hartree energ DENC   =      -672.91556688
  -exchange      EXHF   =        33.20938634
  -V(xc)+E(xc)   XCENC  =       -83.59706317
  PAW double counting   =    104198.92391709  -104097.97046604
  entropy T*S    EENTRO =        -0.00212183
  eigenvalues    EBANDS =       -34.60188379
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15295669 eV

  energy without entropy =      -14.15083486  energy(sigma->0) =      -14.15224941
  exchange ACFDT corr.  =        -0.00364555  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0934


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7627       2 -69.8515       3 -69.5796       4 -69.8685       5 -69.7810
 
 
 
 E-fermi :   3.3822     XC(G=0):  -5.1321     alpha+bet : -8.9779

 Fermi energy:         3.3821639920

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7547      1.00000
      2      -9.9509      1.00000
      3      -8.5249      1.00000
      4      -6.6939      1.00000
      5      -4.3843      1.00000
      6      -1.5502      1.00000
      7       1.5185      1.00000
      8       4.5708     -0.00000
      9       5.3571     -0.00000
     10       7.8983     -0.00000
     11       7.9403     -0.00000
     12      11.8761      0.00000
     13      12.1441      0.00000
     14      16.1845      0.00000
     15      16.1950      0.00000
     16      16.2075      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9205      1.00000
      2      -9.1144      1.00000
      3      -7.6862      1.00000
      4      -5.8440      1.00000
      5      -3.5224      1.00000
      6      -0.7035      1.00000
      7       2.3675      1.00000
      8       5.2911     -0.00000
      9       6.0513     -0.00000
     10       8.4691     -0.00000
     11       8.5918     -0.00000
     12       9.8099      0.00000
     13      10.3169      0.00000
     14      11.4507      0.00000
     15      12.4802      0.00000
     16      12.7723      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9205      1.00000
      2      -9.1144      1.00000
      3      -7.6862      1.00000
      4      -5.8440      1.00000
      5      -3.5224      1.00000
      6      -0.7035      1.00000
      7       2.3675      1.00000
      8       5.2911     -0.00000
      9       6.0513     -0.00000
     10       8.4691     -0.00000
     11       8.5918     -0.00000
     12       9.8099      0.00000
     13      10.3169      0.00000
     14      11.4507      0.00000
     15      12.4809      0.00000
     16      12.7758      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9205      1.00000
      2      -9.1144      1.00000
      3      -7.6862      1.00000
      4      -5.8440      1.00000
      5      -3.5224      1.00000
      6      -0.7035      1.00000
      7       2.3675      1.00000
      8       5.2911     -0.00000
      9       6.0513     -0.00000
     10       8.4691     -0.00000
     11       8.5918     -0.00000
     12       9.8099      0.00000
     13      10.3169      0.00000
     14      11.4507      0.00000
     15      12.4804      0.00000
     16      12.7767      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4140      1.00000
      2      -6.5989      1.00000
      3      -5.1676      1.00000
      4      -3.2988      1.00000
      5      -0.9887      1.00000
      6       1.6500      1.00000
      7       2.6375      1.00000
      8       3.5720     -0.01866
      9       4.8359     -0.00000
     10       5.0718     -0.00000
     11       6.5952     -0.00000
     12       7.6031     -0.00000
     13       8.1597     -0.00000
     14       8.6554     -0.00000
     15      10.4962      0.00000
     16      10.7869      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4140      1.00000
      2      -6.5989      1.00000
      3      -5.1676      1.00000
      4      -3.2988      1.00000
      5      -0.9887      1.00000
      6       1.6500      1.00000
      7       2.6375      1.00000
      8       3.5720     -0.01866
      9       4.8359     -0.00000
     10       5.0718     -0.00000
     11       6.5952     -0.00000
     12       7.6031     -0.00000
     13       8.1597     -0.00000
     14       8.6554     -0.00000
     15      10.4962      0.00000
     16      10.7850      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4140      1.00000
      2      -6.5989      1.00000
      3      -5.1676      1.00000
      4      -3.2988      1.00000
      5      -0.9887      1.00000
      6       1.6500      1.00000
      7       2.6375      1.00000
      8       3.5720     -0.01865
      9       4.8359     -0.00000
     10       5.0718     -0.00000
     11       6.5952     -0.00000
     12       7.6031     -0.00000
     13       8.1597     -0.00000
     14       8.6554     -0.00000
     15      10.4965      0.00000
     16      10.7875      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2271      1.00000
      2      -3.2192      1.00000
      3      -2.4123      1.00000
      4      -2.3817      1.00000
      5      -1.2214      1.00000
      6      -0.8307      1.00000
      7       0.7200      1.00000
      8       1.4423      1.00000
      9       3.2949      0.83419
     10       3.4578      0.20411
     11       5.7221     -0.00000
     12       6.0485     -0.00000
     13       8.3001     -0.00000
     14       8.8231     -0.00000
     15      10.4084      0.00000
     16      10.5639      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2271      1.00000
      2      -3.2192      1.00000
      3      -2.4123      1.00000
      4      -2.3817      1.00000
      5      -1.2214      1.00000
      6      -0.8307      1.00000
      7       0.7200      1.00000
      8       1.4423      1.00000
      9       3.2949      0.83422
     10       3.4578      0.20411
     11       5.7221     -0.00000
     12       6.0485     -0.00000
     13       8.3001     -0.00000
     14       8.8231     -0.00000
     15      10.4084      0.00000
     16      10.5639      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2271      1.00000
      2      -3.2192      1.00000
      3      -2.4123      1.00000
      4      -2.3817      1.00000
      5      -1.2214      1.00000
      6      -0.8307      1.00000
      7       0.7200      1.00000
      8       1.4423      1.00000
      9       3.2949      0.83421
     10       3.4578      0.20411
     11       5.7221     -0.00000
     12       6.0485     -0.00000
     13       8.3001     -0.00000
     14       8.8231     -0.00000
     15      10.4084      0.00000
     16      10.5639      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2499      1.00000
      2      -7.4391      1.00000
      3      -6.0078      1.00000
      4      -4.1440      1.00000
      5      -1.8159      1.00000
      6       0.9648      1.00000
      7       3.9016     -0.00075
      8       6.0955     -0.00000
      9       6.5944     -0.00000
     10       7.2950     -0.00000
     11       7.3396     -0.00000
     12       7.5086     -0.00000
     13       7.5587     -0.00000
     14       8.4381     -0.00000
     15       8.8096     -0.00000
     16      10.0544      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2499      1.00000
      2      -7.4391      1.00000
      3      -6.0078      1.00000
      4      -4.1440      1.00000
      5      -1.8159      1.00000
      6       0.9648      1.00000
      7       3.9016     -0.00075
      8       6.0955     -0.00000
      9       6.5944     -0.00000
     10       7.2950     -0.00000
     11       7.3396     -0.00000
     12       7.5086     -0.00000
     13       7.5587     -0.00000
     14       8.4381     -0.00000
     15       8.8096     -0.00000
     16      10.0501      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2499      1.00000
      2      -7.4391      1.00000
      3      -6.0078      1.00000
      4      -4.1440      1.00000
      5      -1.8159      1.00000
      6       0.9648      1.00000
      7       3.9016     -0.00075
      8       6.0955     -0.00000
      9       6.5944     -0.00000
     10       7.2950     -0.00000
     11       7.3396     -0.00000
     12       7.5086     -0.00000
     13       7.5587     -0.00000
     14       8.4381     -0.00000
     15       8.8096     -0.00000
     16      10.0447      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8933      1.00000
      2      -4.0765      1.00000
      3      -2.6587      1.00000
      4      -0.8177      1.00000
      5       0.1029      1.00000
      6       0.7549      1.00000
      7       1.6815      1.00000
      8       2.6121      1.00000
      9       4.1455     -0.00000
     10       4.3543     -0.00000
     11       5.0248     -0.00000
     12       5.7680     -0.00000
     13       6.5991     -0.00000
     14       7.3797     -0.00000
     15       7.4735     -0.00000
     16       8.8620      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8933      1.00000
      2      -4.0765      1.00000
      3      -2.6587      1.00000
      4      -0.8177      1.00000
      5       0.1029      1.00000
      6       0.7549      1.00000
      7       1.6815      1.00000
      8       2.6121      1.00000
      9       4.1455     -0.00000
     10       4.3543     -0.00000
     11       5.0248     -0.00000
     12       5.7680     -0.00000
     13       6.5991     -0.00000
     14       7.3797     -0.00000
     15       7.4735     -0.00000
     16       8.8613      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8933      1.00000
      2      -4.0765      1.00000
      3      -2.6587      1.00000
      4      -0.8177      1.00000
      5       0.1029      1.00000
      6       0.7549      1.00000
      7       1.6815      1.00000
      8       2.6121      1.00000
      9       4.1455     -0.00000
     10       4.3543     -0.00000
     11       5.0248     -0.00000
     12       5.7680     -0.00000
     13       6.5991     -0.00000
     14       7.3797     -0.00000
     15       7.4735     -0.00000
     16       8.9210      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8933      1.00000
      2      -4.0765      1.00000
      3      -2.6587      1.00000
      4      -0.8177      1.00000
      5       0.1029      1.00000
      6       0.7549      1.00000
      7       1.6815      1.00000
      8       2.6121      1.00000
      9       4.1455     -0.00000
     10       4.3543     -0.00000
     11       5.0248     -0.00000
     12       5.7680     -0.00000
     13       6.5991     -0.00000
     14       7.3797     -0.00000
     15       7.4735     -0.00000
     16       8.8444      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8933      1.00000
      2      -4.0765      1.00000
      3      -2.6587      1.00000
      4      -0.8177      1.00000
      5       0.1029      1.00000
      6       0.7549      1.00000
      7       1.6815      1.00000
      8       2.6121      1.00000
      9       4.1455     -0.00000
     10       4.3543     -0.00000
     11       5.0248     -0.00000
     12       5.7680     -0.00000
     13       6.5991     -0.00000
     14       7.3797     -0.00000
     15       7.4735     -0.00000
     16       8.9220      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8933      1.00000
      2      -4.0765      1.00000
      3      -2.6587      1.00000
      4      -0.8177      1.00000
      5       0.1029      1.00000
      6       0.7549      1.00000
      7       1.6815      1.00000
      8       2.6121      1.00000
      9       4.1455     -0.00000
     10       4.3543     -0.00000
     11       5.0248     -0.00000
     12       5.7680     -0.00000
     13       6.5991     -0.00000
     14       7.3797     -0.00000
     15       7.4735     -0.00000
     16       8.9336      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6903      1.00000
      2      -0.6833      1.00000
      3      -0.6635      1.00000
      4       0.0605      1.00000
      5       0.0968      1.00000
      6       0.1063      1.00000
      7       1.1582      1.00000
      8       1.1732      1.00000
      9       1.8298      1.00000
     10       2.7443      1.00003
     11       4.1618     -0.00000
     12       4.1630     -0.00000
     13       5.9145     -0.00000
     14       5.9382     -0.00000
     15       5.9531     -0.00000
     16       8.0656     -0.00000
 Fermi energy:         3.3821639920

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7547      1.00000
      2      -9.9509      1.00000
      3      -8.5249      1.00000
      4      -6.6939      1.00000
      5      -4.3844      1.00000
      6      -1.5502      1.00000
      7       1.5185      1.00000
      8       4.5708     -0.00000
      9       5.3571     -0.00000
     10       7.8982     -0.00000
     11       7.9403     -0.00000
     12      11.8761      0.00000
     13      12.1441      0.00000
     14      16.1841      0.00000
     15      16.1919      0.00000
     16      16.2095      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9205      1.00000
      2      -9.1144      1.00000
      3      -7.6862      1.00000
      4      -5.8440      1.00000
      5      -3.5225      1.00000
      6      -0.7035      1.00000
      7       2.3675      1.00000
      8       5.2911     -0.00000
      9       6.0513     -0.00000
     10       8.4691     -0.00000
     11       8.5918     -0.00000
     12       9.8099      0.00000
     13      10.3169      0.00000
     14      11.4507      0.00000
     15      12.4806      0.00000
     16      12.7776      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9205      1.00000
      2      -9.1144      1.00000
      3      -7.6862      1.00000
      4      -5.8440      1.00000
      5      -3.5225      1.00000
      6      -0.7035      1.00000
      7       2.3675      1.00000
      8       5.2911     -0.00000
      9       6.0513     -0.00000
     10       8.4691     -0.00000
     11       8.5918     -0.00000
     12       9.8099      0.00000
     13      10.3169      0.00000
     14      11.4507      0.00000
     15      12.4801      0.00000
     16      12.7751      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9205      1.00000
      2      -9.1144      1.00000
      3      -7.6862      1.00000
      4      -5.8440      1.00000
      5      -3.5225      1.00000
      6      -0.7035      1.00000
      7       2.3675      1.00000
      8       5.2911     -0.00000
      9       6.0513     -0.00000
     10       8.4691     -0.00000
     11       8.5918     -0.00000
     12       9.8099      0.00000
     13      10.3169      0.00000
     14      11.4507      0.00000
     15      12.4805      0.00000
     16      12.7734      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4140      1.00000
      2      -6.5990      1.00000
      3      -5.1676      1.00000
      4      -3.2989      1.00000
      5      -0.9888      1.00000
      6       1.6500      1.00000
      7       2.6375      1.00000
      8       3.5720     -0.01863
      9       4.8358     -0.00000
     10       5.0718     -0.00000
     11       6.5951     -0.00000
     12       7.6030     -0.00000
     13       8.1597     -0.00000
     14       8.6553     -0.00000
     15      10.4963      0.00000
     16      10.7867      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4140      1.00000
      2      -6.5990      1.00000
      3      -5.1676      1.00000
      4      -3.2989      1.00000
      5      -0.9888      1.00000
      6       1.6500      1.00000
      7       2.6375      1.00000
      8       3.5720     -0.01863
      9       4.8358     -0.00000
     10       5.0718     -0.00000
     11       6.5951     -0.00000
     12       7.6030     -0.00000
     13       8.1597     -0.00000
     14       8.6553     -0.00000
     15      10.4963      0.00000
     16      10.7851      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4140      1.00000
      2      -6.5990      1.00000
      3      -5.1676      1.00000
      4      -3.2989      1.00000
      5      -0.9888      1.00000
      6       1.6500      1.00000
      7       2.6375      1.00000
      8       3.5720     -0.01864
      9       4.8358     -0.00000
     10       5.0718     -0.00000
     11       6.5951     -0.00000
     12       7.6030     -0.00000
     13       8.1597     -0.00000
     14       8.6553     -0.00000
     15      10.4964      0.00000
     16      10.7859      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2272      1.00000
      2      -3.2192      1.00000
      3      -2.4123      1.00000
      4      -2.3817      1.00000
      5      -1.2215      1.00000
      6      -0.8308      1.00000
      7       0.7200      1.00000
      8       1.4422      1.00000
      9       3.2947      0.83462
     10       3.4577      0.20458
     11       5.7220     -0.00000
     12       6.0485     -0.00000
     13       8.3001     -0.00000
     14       8.8230     -0.00000
     15      10.4084      0.00000
     16      10.5639      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2272      1.00000
      2      -3.2192      1.00000
      3      -2.4123      1.00000
      4      -2.3817      1.00000
      5      -1.2215      1.00000
      6      -0.8308      1.00000
      7       0.7200      1.00000
      8       1.4422      1.00000
      9       3.2947      0.83463
     10       3.4577      0.20458
     11       5.7220     -0.00000
     12       6.0485     -0.00000
     13       8.3001     -0.00000
     14       8.8230     -0.00000
     15      10.4084      0.00000
     16      10.5639      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2272      1.00000
      2      -3.2192      1.00000
      3      -2.4123      1.00000
      4      -2.3817      1.00000
      5      -1.2215      1.00000
      6      -0.8308      1.00000
      7       0.7200      1.00000
      8       1.4422      1.00000
      9       3.2947      0.83462
     10       3.4577      0.20459
     11       5.7220     -0.00000
     12       6.0485     -0.00000
     13       8.3001     -0.00000
     14       8.8230     -0.00000
     15      10.4084      0.00000
     16      10.5639      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2499      1.00000
      2      -7.4391      1.00000
      3      -6.0079      1.00000
      4      -4.1440      1.00000
      5      -1.8160      1.00000
      6       0.9648      1.00000
      7       3.9016     -0.00075
      8       6.0954     -0.00000
      9       6.5944     -0.00000
     10       7.2950     -0.00000
     11       7.3396     -0.00000
     12       7.5086     -0.00000
     13       7.5587     -0.00000
     14       8.4381     -0.00000
     15       8.8096     -0.00000
     16      10.0333      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2499      1.00000
      2      -7.4391      1.00000
      3      -6.0079      1.00000
      4      -4.1440      1.00000
      5      -1.8160      1.00000
      6       0.9648      1.00000
      7       3.9016     -0.00075
      8       6.0954     -0.00000
      9       6.5944     -0.00000
     10       7.2950     -0.00000
     11       7.3396     -0.00000
     12       7.5086     -0.00000
     13       7.5587     -0.00000
     14       8.4381     -0.00000
     15       8.8096     -0.00000
     16      10.0318      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2499      1.00000
      2      -7.4391      1.00000
      3      -6.0079      1.00000
      4      -4.1440      1.00000
      5      -1.8160      1.00000
      6       0.9648      1.00000
      7       3.9016     -0.00075
      8       6.0954     -0.00000
      9       6.5944     -0.00000
     10       7.2950     -0.00000
     11       7.3396     -0.00000
     12       7.5086     -0.00000
     13       7.5587     -0.00000
     14       8.4381     -0.00000
     15       8.8096     -0.00000
     16      10.0456      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8934      1.00000
      2      -4.0765      1.00000
      3      -2.6587      1.00000
      4      -0.8177      1.00000
      5       0.1029      1.00000
      6       0.7549      1.00000
      7       1.6814      1.00000
      8       2.6121      1.00000
      9       4.1455     -0.00000
     10       4.3543     -0.00000
     11       5.0248     -0.00000
     12       5.7679     -0.00000
     13       6.5991     -0.00000
     14       7.3797     -0.00000
     15       7.4735     -0.00000
     16       8.8538      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8934      1.00000
      2      -4.0765      1.00000
      3      -2.6587      1.00000
      4      -0.8177      1.00000
      5       0.1029      1.00000
      6       0.7549      1.00000
      7       1.6814      1.00000
      8       2.6121      1.00000
      9       4.1455     -0.00000
     10       4.3543     -0.00000
     11       5.0248     -0.00000
     12       5.7680     -0.00000
     13       6.5991     -0.00000
     14       7.3797     -0.00000
     15       7.4735     -0.00000
     16       8.8443      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8934      1.00000
      2      -4.0765      1.00000
      3      -2.6587      1.00000
      4      -0.8177      1.00000
      5       0.1029      1.00000
      6       0.7549      1.00000
      7       1.6814      1.00000
      8       2.6121      1.00000
      9       4.1455     -0.00000
     10       4.3543     -0.00000
     11       5.0248     -0.00000
     12       5.7679     -0.00000
     13       6.5991     -0.00000
     14       7.3797     -0.00000
     15       7.4735     -0.00000
     16       8.8509      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8934      1.00000
      2      -4.0765      1.00000
      3      -2.6587      1.00000
      4      -0.8177      1.00000
      5       0.1029      1.00000
      6       0.7549      1.00000
      7       1.6814      1.00000
      8       2.6121      1.00000
      9       4.1455     -0.00000
     10       4.3543     -0.00000
     11       5.0248     -0.00000
     12       5.7679     -0.00000
     13       6.5991     -0.00000
     14       7.3797     -0.00000
     15       7.4735     -0.00000
     16       8.8797      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8934      1.00000
      2      -4.0765      1.00000
      3      -2.6587      1.00000
      4      -0.8177      1.00000
      5       0.1029      1.00000
      6       0.7549      1.00000
      7       1.6814      1.00000
      8       2.6121      1.00000
      9       4.1455     -0.00000
     10       4.3543     -0.00000
     11       5.0248     -0.00000
     12       5.7680     -0.00000
     13       6.5991     -0.00000
     14       7.3797     -0.00000
     15       7.4735     -0.00000
     16       8.8461      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8934      1.00000
      2      -4.0765      1.00000
      3      -2.6587      1.00000
      4      -0.8177      1.00000
      5       0.1029      1.00000
      6       0.7549      1.00000
      7       1.6814      1.00000
      8       2.6121      1.00000
      9       4.1455     -0.00000
     10       4.3543     -0.00000
     11       5.0248     -0.00000
     12       5.7679     -0.00000
     13       6.5991     -0.00000
     14       7.3797     -0.00000
     15       7.4735     -0.00000
     16       8.8648      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6903      1.00000
      2      -0.6833      1.00000
      3      -0.6636      1.00000
      4       0.0605      1.00000
      5       0.0968      1.00000
      6       0.1063      1.00000
      7       1.1581      1.00000
      8       1.1732      1.00000
      9       1.8298      1.00000
     10       2.7443      1.00003
     11       4.1617     -0.00000
     12       4.1630     -0.00000
     13       5.9144     -0.00000
     14       5.9381     -0.00000
     15       5.9530     -0.00000
     16       8.0627     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.062  13.762  -0.000  -0.002   0.000  -0.000  -0.006  -0.000
 13.762  23.486  -0.000  -0.003   0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.470   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.470   0.000   0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.062  13.762   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.762  23.486   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.470   0.000   0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
117.566 -62.782  -0.000  -0.185   0.000   0.000  -0.006  -0.000
-62.782  33.527   0.000   0.090  -0.000  -0.000   0.005   0.000
 -0.000   0.000   2.089  -0.000   0.000  -0.324   0.000  -0.000
 -0.185   0.090  -0.000   1.639  -0.000   0.000  -0.252   0.000
  0.000  -0.000   0.000  -0.000   2.089   0.000  -0.000  -0.324
  0.000  -0.000  -0.324   0.000   0.000   0.050  -0.000  -0.000
 -0.006   0.005   0.000  -0.252  -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     33.1438: real time     33.3827
    FORNL :  cpu time      0.3799: real time      0.3845
    FORCOR:  cpu time      1.9653: real time      1.9760
    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
 -----------------------------------------------------------------------------------------------
   0.125E-04 -.513E-06 0.179E+03   0.386E-13 0.322E-13 -.178E+03   -.158E-04 -.698E-06 -.106E+01
   0.165E-04 -.370E-05 0.879E+02   0.211E-14 -.657E-14 -.887E+02   -.138E-04 0.379E-05 0.841E+00
   0.428E-05 0.269E-05 -.684E+00   -.124E-12 -.708E-13 0.625E+00   -.732E-05 -.572E-06 0.784E-01
   0.101E-04 0.352E-05 -.881E+02   0.119E-12 0.726E-13 0.890E+02   -.977E-05 -.116E-05 -.853E+00
   0.755E-04 -.243E-04 -.178E+03   -.462E-13 -.243E-13 0.177E+03   -.852E-04 0.281E-04 0.994E+00
 -----------------------------------------------------------------------------------------------
   0.125E-03 -.241E-04 -.523E-02   -.971E-14 0.313E-14 0.000E+00   -.132E-03 0.295E-04 0.514E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001     -0.000003     -0.059522
      0.00000      0.00000      2.34934         0.000005     -0.000001      0.015093
      1.42873      0.82488      4.71610        -0.000001      0.000001      0.017750
      2.85746      1.64976      7.10016         0.000003      0.000001      0.012124
      0.00000      0.00000      9.47030        -0.000006      0.000002      0.014556
 -----------------------------------------------------------------------------------
    total drift:                               -0.000011      0.000007     -0.004818


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.15295669 eV

  energy  without entropy=      -14.15083486  energy(sigma->0) =      -14.15224941
 
 d Force = 0.3847869E-03[ 0.350E-03, 0.420E-03]  d Energy = 0.3779156E-03 0.687E-05
 d Force = 0.1892220E+01[ 0.189E+01, 0.189E+01]  d Ewald  = 0.1892220E+01-0.223E-07


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


    POTLOK:  cpu time      1.9683: real time      1.9792


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.435E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  24.5631
 eigenvalue spectrum of G is 24.5631


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


    WAVPRE:  cpu time      0.0061: real time      0.0615
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0342: real time      0.0343
    POTLOK:  cpu time      1.9689: real time      1.9801
    EDDIAG:  cpu time     40.5303: real time     40.8547
    CHARGE:  cpu time      0.1154: real time      0.1165
 writing wavefunctions
     LOOP+:  cpu time    593.1067: real time    598.0006


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


    POTLOK:  cpu time      0.7247: real time      0.7304
    SETDIJ:  cpu time      1.2278: real time      1.2328
    TRIAL :  cpu time     41.0650: real time     41.3972
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1161: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time     43.1377: real time     43.4826

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6361181E-02  (-0.3699890E-02)
 number of electron      15.0000000 magnetization      -0.0000624
 augmentation part       -0.0039571 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       371.21375023
  -Hartree energ DENC   =      -670.99390909
  -exchange      EXHF   =        33.20112332
  -V(xc)+E(xc)   XCENC  =       -83.59988986
  PAW double counting   =    104004.48810690  -103903.53382445
  entropy T*S    EENTRO =        -0.00154321
  eigenvalues    EBANDS =       -33.50164800
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14658868 eV

  energy without entropy =      -14.14504546  energy(sigma->0) =      -14.14607427
  exchange ACFDT corr.  =        -0.00337136  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7297
    SETDIJ:  cpu time      1.2296: real time      1.2348
    TRIAL :  cpu time     40.3467: real time     40.6735
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1159: real time      0.1171
    --------------------------------------------
      LOOP:  cpu time     42.4179: real time     42.7568

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2470542E-02  (-0.2703490E-02)
 number of electron      15.0000000 magnetization      -0.0000602
 augmentation part       -0.0039387 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       371.21375023
  -Hartree energ DENC   =      -670.10886692
  -exchange      EXHF   =        33.19694435
  -V(xc)+E(xc)   XCENC  =       -83.60145699
  PAW double counting   =    103990.34314615  -103889.38868876
  entropy T*S    EENTRO =        -0.00145553
  eigenvalues    EBANDS =       -34.38372831
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14905922 eV

  energy without entropy =      -14.14760369  energy(sigma->0) =      -14.14857404
  exchange ACFDT corr.  =        -0.00327739  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7291
    SETDIJ:  cpu time      1.2370: real time      1.2422
    TRIAL :  cpu time     40.9199: real time     41.2488
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1155: real time      0.1167
    --------------------------------------------
      LOOP:  cpu time     42.9975: real time     43.3385

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1982051E-02  (-0.1616451E-02)
 number of electron      15.0000000 magnetization      -0.0000589
 augmentation part       -0.0039260 magnetization       0.0000024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       371.21375023
  -Hartree energ DENC   =      -669.62169509
  -exchange      EXHF   =        33.19355905
  -V(xc)+E(xc)   XCENC  =       -83.60270396
  PAW double counting   =    103987.18721606  -103886.23268427
  entropy T*S    EENTRO =        -0.00146882
  eigenvalues    EBANDS =       -34.86841199
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15104127 eV

  energy without entropy =      -14.14957245  energy(sigma->0) =      -14.15055167
  exchange ACFDT corr.  =        -0.00322026  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7229: real time      0.7287
    SETDIJ:  cpu time      1.2336: real time      1.2387
    TRIAL :  cpu time     40.5861: real time     40.9151
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1165: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time     42.6608: real time     43.0019

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1206343E-02  (-0.9020124E-03)
 number of electron      15.0000000 magnetization      -0.0000582
 augmentation part       -0.0039228 magnetization       0.0000023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       371.21375023
  -Hartree energ DENC   =      -669.77137799
  -exchange      EXHF   =        33.19263378
  -V(xc)+E(xc)   XCENC  =       -83.60303737
  PAW double counting   =    103997.65955936  -103896.70512818
  entropy T*S    EENTRO =        -0.00151363
  eigenvalues    EBANDS =       -34.71856286
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15224762 eV

  energy without entropy =      -14.15073399  energy(sigma->0) =      -14.15174307
  exchange ACFDT corr.  =        -0.00323206  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7240: real time      0.7298
    SETDIJ:  cpu time      1.2414: real time      1.2466
    TRIAL :  cpu time     41.0295: real time     41.3593
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1164: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time     43.1130: real time     43.4550

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5845906E-03  (-0.3879009E-03)
 number of electron      15.0000000 magnetization      -0.0000576
 augmentation part       -0.0039217 magnetization       0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       371.21375023
  -Hartree energ DENC   =      -670.03171808
  -exchange      EXHF   =        33.19308434
  -V(xc)+E(xc)   XCENC  =       -83.60288881
  PAW double counting   =    104014.54940545  -103913.59510321
  entropy T*S    EENTRO =        -0.00153465
  eigenvalues    EBANDS =       -34.45923274
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15283221 eV

  energy without entropy =      -14.15129755  energy(sigma->0) =      -14.15232065
  exchange ACFDT corr.  =        -0.00326383  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7241: real time      0.7294
    SETDIJ:  cpu time      1.2374: real time      1.2428
    TRIAL :  cpu time     41.1275: real time     41.4569
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1167: real time      0.1178
    --------------------------------------------
      LOOP:  cpu time     43.2073: real time     43.5486

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2877792E-03  (-0.2033694E-03)
 number of electron      15.0000000 magnetization      -0.0000567
 augmentation part       -0.0039175 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       371.21375023
  -Hartree energ DENC   =      -670.06270439
  -exchange      EXHF   =        33.19359136
  -V(xc)+E(xc)   XCENC  =       -83.60273947
  PAW double counting   =    104036.94531952  -103935.99112662
  entropy T*S    EENTRO =        -0.00153930
  eigenvalues    EBANDS =       -34.42906020
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15311999 eV

  energy without entropy =      -14.15158069  energy(sigma->0) =      -14.15260689
  exchange ACFDT corr.  =        -0.00327808  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7286
    SETDIJ:  cpu time      1.2479: real time      1.2534
    TRIAL :  cpu time     40.8448: real time     41.1679
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1169: real time      0.1181
    --------------------------------------------
      LOOP:  cpu time     42.9344: real time     43.2697

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1378346E-03  (-0.1090168E-03)
 number of electron      15.0000000 magnetization      -0.0000553
 augmentation part       -0.0039089 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       371.21375023
  -Hartree energ DENC   =      -669.96883510
  -exchange      EXHF   =        33.19384369
  -V(xc)+E(xc)   XCENC  =       -83.60267679
  PAW double counting   =    104062.86247176  -103961.90827190
  entropy T*S    EENTRO =        -0.00154922
  eigenvalues    EBANDS =       -34.52338467
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15325782 eV

  energy without entropy =      -14.15170860  energy(sigma->0) =      -14.15274141
  exchange ACFDT corr.  =        -0.00328088  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7240: real time      0.7294
    SETDIJ:  cpu time      1.2479: real time      1.2533
    TRIAL :  cpu time     41.0438: real time     41.3636
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1161: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time     43.1333: real time     43.4651

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7901916E-04  (-0.7022436E-04)
 number of electron      15.0000000 magnetization      -0.0000537
 augmentation part       -0.0038978 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       371.21375023
  -Hartree energ DENC   =      -669.94193483
  -exchange      EXHF   =        33.19404771
  -V(xc)+E(xc)   XCENC  =       -83.60260878
  PAW double counting   =    104091.31672246  -103990.36260892
  entropy T*S    EENTRO =        -0.00156504
  eigenvalues    EBANDS =       -34.55053973
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15333684 eV

  energy without entropy =      -14.15177180  energy(sigma->0) =      -14.15281516
  exchange ACFDT corr.  =        -0.00328790  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7292
    SETDIJ:  cpu time      1.2478: real time      1.2530
    TRIAL :  cpu time     40.5147: real time     40.8413
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1163: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time     42.6039: real time     42.9426

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5758472E-04  (-0.4507620E-04)
 number of electron      15.0000000 magnetization      -0.0000519
 augmentation part       -0.0038859 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       371.21375023
  -Hartree energ DENC   =      -669.99419250
  -exchange      EXHF   =        33.19420708
  -V(xc)+E(xc)   XCENC  =       -83.60254424
  PAW double counting   =    104119.30212755  -104018.34802514
  entropy T*S    EENTRO =        -0.00157674
  eigenvalues    EBANDS =       -34.49853661
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15339442 eV

  energy without entropy =      -14.15181768  energy(sigma->0) =      -14.15286884
  exchange ACFDT corr.  =        -0.00329963  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7293
    SETDIJ:  cpu time      1.2467: real time      1.2519
    TRIAL :  cpu time     40.8610: real time     41.1875
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1158: real time      0.1169
    --------------------------------------------
      LOOP:  cpu time     42.9486: real time     43.2872

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3323257E-04  (-0.2508187E-04)
 number of electron      15.0000000 magnetization      -0.0000501
 augmentation part       -0.0038748 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       371.21375023
  -Hartree energ DENC   =      -670.03197230
  -exchange      EXHF   =        33.19419519
  -V(xc)+E(xc)   XCENC  =       -83.60253979
  PAW double counting   =    104144.51729711  -104043.56317053
  entropy T*S    EENTRO =        -0.00158132
  eigenvalues    EBANDS =       -34.46079507
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15342766 eV

  energy without entropy =      -14.15184634  energy(sigma->0) =      -14.15290055
  exchange ACFDT corr.  =        -0.00330868  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7293
    SETDIJ:  cpu time      1.2473: real time      1.2525
    TRIAL :  cpu time     40.5753: real time     40.9029
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1167: real time      0.1178
    --------------------------------------------
      LOOP:  cpu time     42.6644: real time     43.0043

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1943545E-04  (-0.1240698E-04)
 number of electron      15.0000000 magnetization      -0.0000486
 augmentation part       -0.0038653 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       371.21375023
  -Hartree energ DENC   =      -670.01548133
  -exchange      EXHF   =        33.19404394
  -V(xc)+E(xc)   XCENC  =       -83.60259096
  PAW double counting   =    104165.97177615  -104065.01763803
  entropy T*S    EENTRO =        -0.00158417
  eigenvalues    EBANDS =       -34.47711002
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15344709 eV

  energy without entropy =      -14.15186292  energy(sigma->0) =      -14.15291904
  exchange ACFDT corr.  =        -0.00331259  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7238: real time      0.7292
    SETDIJ:  cpu time      1.2479: real time      1.2530
    TRIAL :  cpu time     41.1300: real time     41.4613
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.4245: real time     40.7500
    CHARGE:  cpu time      0.1155: real time      0.1171
    --------------------------------------------
      LOOP:  cpu time     83.6438: real time     84.3126

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9257463E-05  (-0.5868906E-05)
 number of electron      15.0000000 magnetization      -0.0000472
 augmentation part       -0.0038574 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       371.21375023
  -Hartree energ DENC   =      -669.98305527
  -exchange      EXHF   =        33.19387687
  -V(xc)+E(xc)   XCENC  =       -83.60264043
  PAW double counting   =    104184.22961528  -104083.27545308
  entropy T*S    EENTRO =        -0.00159034
  eigenvalues    EBANDS =       -34.50938028
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15345635 eV

  energy without entropy =      -14.15186601  energy(sigma->0) =      -14.15292624
  exchange ACFDT corr.  =        -0.00331511  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0956


 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 -69.8550       3 -69.5784       4 -69.8656       5 -69.7741
 
 
 
 E-fermi :   3.3786     XC(G=0):  -5.1341     alpha+bet : -8.9779

 Fermi energy:         3.3785544703

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7418      1.00000
      2      -9.9395      1.00000
      3      -8.5168      1.00000
      4      -6.6920      1.00000
      5      -4.3913      1.00000
      6      -1.5500      1.00000
      7       1.5090      1.00000
      8       4.5599     -0.00000
      9       5.3530     -0.00000
     10       7.8953     -0.00000
     11       7.9342     -0.00000
     12      11.8751      0.00000
     13      12.1380      0.00000
     14      16.1967      0.00000
     15      16.2068      0.00000
     16      16.2192      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9075      1.00000
      2      -9.1030      1.00000
      3      -7.6781      1.00000
      4      -5.8421      1.00000
      5      -3.5295      1.00000
      6      -0.7034      1.00000
      7       2.3581      1.00000
      8       5.2807     -0.00000
      9       6.0474     -0.00000
     10       8.4673     -0.00000
     11       8.5876     -0.00000
     12       9.8189      0.00000
     13      10.3278      0.00000
     14      11.4576      0.00000
     15      12.4773      0.00000
     16      12.7709      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9075      1.00000
      2      -9.1030      1.00000
      3      -7.6781      1.00000
      4      -5.8421      1.00000
      5      -3.5295      1.00000
      6      -0.7034      1.00000
      7       2.3581      1.00000
      8       5.2807     -0.00000
      9       6.0474     -0.00000
     10       8.4673     -0.00000
     11       8.5876     -0.00000
     12       9.8189      0.00000
     13      10.3278      0.00000
     14      11.4576      0.00000
     15      12.4778      0.00000
     16      12.7736      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9075      1.00000
      2      -9.1030      1.00000
      3      -7.6781      1.00000
      4      -5.8421      1.00000
      5      -3.5295      1.00000
      6      -0.7034      1.00000
      7       2.3581      1.00000
      8       5.2807     -0.00000
      9       6.0474     -0.00000
     10       8.4673     -0.00000
     11       8.5876     -0.00000
     12       9.8189      0.00000
     13      10.3278      0.00000
     14      11.4576      0.00000
     15      12.4775      0.00000
     16      12.7744      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4009      1.00000
      2      -6.5874      1.00000
      3      -5.1594      1.00000
      4      -3.2969      1.00000
      5      -0.9958      1.00000
      6       1.6522      1.00000
      7       2.6486      1.00000
      8       3.5831     -0.02781
      9       4.8406     -0.00000
     10       5.0662     -0.00000
     11       6.5968     -0.00000
     12       7.5930     -0.00000
     13       8.1558     -0.00000
     14       8.6486     -0.00000
     15      10.4932      0.00000
     16      10.7808      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4009      1.00000
      2      -6.5874      1.00000
      3      -5.1594      1.00000
      4      -3.2969      1.00000
      5      -0.9958      1.00000
      6       1.6522      1.00000
      7       2.6486      1.00000
      8       3.5831     -0.02780
      9       4.8406     -0.00000
     10       5.0661     -0.00000
     11       6.5968     -0.00000
     12       7.5930     -0.00000
     13       8.1558     -0.00000
     14       8.6486     -0.00000
     15      10.4932      0.00000
     16      10.7793      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4009      1.00000
      2      -6.5874      1.00000
      3      -5.1594      1.00000
      4      -3.2969      1.00000
      5      -0.9958      1.00000
      6       1.6522      1.00000
      7       2.6486      1.00000
      8       3.5831     -0.02780
      9       4.8406     -0.00000
     10       5.0661     -0.00000
     11       6.5968     -0.00000
     12       7.5930     -0.00000
     13       8.1558     -0.00000
     14       8.6486     -0.00000
     15      10.4935      0.00000
     16      10.7815      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2135      1.00000
      2      -3.2061      1.00000
      3      -2.3998      1.00000
      4      -2.3700      1.00000
      5      -1.2122      1.00000
      6      -0.8230      1.00000
      7       0.7221      1.00000
      8       1.4434      1.00000
      9       3.2885      0.83971
     10       3.4482      0.21716
     11       5.7226     -0.00000
     12       6.0467     -0.00000
     13       8.2899     -0.00000
     14       8.8159     -0.00000
     15      10.4207      0.00000
     16      10.5625      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2135      1.00000
      2      -3.2061      1.00000
      3      -2.3998      1.00000
      4      -2.3700      1.00000
      5      -1.2122      1.00000
      6      -0.8230      1.00000
      7       0.7221      1.00000
      8       1.4434      1.00000
      9       3.2885      0.83975
     10       3.4482      0.21716
     11       5.7226     -0.00000
     12       6.0467     -0.00000
     13       8.2899     -0.00000
     14       8.8159     -0.00000
     15      10.4207      0.00000
     16      10.5625      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2135      1.00000
      2      -3.2061      1.00000
      3      -2.3998      1.00000
      4      -2.3700      1.00000
      5      -1.2122      1.00000
      6      -0.8230      1.00000
      7       0.7221      1.00000
      8       1.4434      1.00000
      9       3.2885      0.83973
     10       3.4482      0.21716
     11       5.7226     -0.00000
     12       6.0467     -0.00000
     13       8.2899     -0.00000
     14       8.8159     -0.00000
     15      10.4207      0.00000
     16      10.5625      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2369      1.00000
      2      -7.4276      1.00000
      3      -5.9996      1.00000
      4      -4.1420      1.00000
      5      -1.8232      1.00000
      6       0.9650      1.00000
      7       3.8941     -0.00080
      8       6.0997     -0.00000
      9       6.6045     -0.00000
     10       7.3044     -0.00000
     11       7.3399     -0.00000
     12       7.5186     -0.00000
     13       7.5563     -0.00000
     14       8.4462     -0.00000
     15       8.8161     -0.00000
     16      10.0522      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2369      1.00000
      2      -7.4276      1.00000
      3      -5.9996      1.00000
      4      -4.1420      1.00000
      5      -1.8232      1.00000
      6       0.9650      1.00000
      7       3.8941     -0.00080
      8       6.0997     -0.00000
      9       6.6045     -0.00000
     10       7.3044     -0.00000
     11       7.3399     -0.00000
     12       7.5186     -0.00000
     13       7.5563     -0.00000
     14       8.4462     -0.00000
     15       8.8161     -0.00000
     16      10.0473      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2369      1.00000
      2      -7.4276      1.00000
      3      -5.9996      1.00000
      4      -4.1420      1.00000
      5      -1.8232      1.00000
      6       0.9650      1.00000
      7       3.8941     -0.00080
      8       6.0997     -0.00000
      9       6.6045     -0.00000
     10       7.3044     -0.00000
     11       7.3399     -0.00000
     12       7.5186     -0.00000
     13       7.5563     -0.00000
     14       8.4462     -0.00000
     15       8.8161     -0.00000
     16      10.0416      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8802      1.00000
      2      -4.0647      1.00000
      3      -2.6503      1.00000
      4      -0.8150      1.00000
      5       0.1156      1.00000
      6       0.7632      1.00000
      7       1.6810      1.00000
      8       2.6174      1.00000
      9       4.1489     -0.00000
     10       4.3549     -0.00000
     11       5.0348     -0.00000
     12       5.7747     -0.00000
     13       6.5980     -0.00000
     14       7.3743     -0.00000
     15       7.4727     -0.00000
     16       8.8581      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8802      1.00000
      2      -4.0647      1.00000
      3      -2.6503      1.00000
      4      -0.8150      1.00000
      5       0.1156      1.00000
      6       0.7632      1.00000
      7       1.6810      1.00000
      8       2.6174      1.00000
      9       4.1489     -0.00000
     10       4.3549     -0.00000
     11       5.0348     -0.00000
     12       5.7747     -0.00000
     13       6.5980     -0.00000
     14       7.3743     -0.00000
     15       7.4727     -0.00000
     16       8.8574      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8802      1.00000
      2      -4.0647      1.00000
      3      -2.6503      1.00000
      4      -0.8150      1.00000
      5       0.1156      1.00000
      6       0.7632      1.00000
      7       1.6810      1.00000
      8       2.6174      1.00000
      9       4.1489     -0.00000
     10       4.3549     -0.00000
     11       5.0348     -0.00000
     12       5.7747     -0.00000
     13       6.5980     -0.00000
     14       7.3743     -0.00000
     15       7.4727     -0.00000
     16       8.9187      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8802      1.00000
      2      -4.0647      1.00000
      3      -2.6503      1.00000
      4      -0.8150      1.00000
      5       0.1156      1.00000
      6       0.7632      1.00000
      7       1.6810      1.00000
      8       2.6174      1.00000
      9       4.1489     -0.00000
     10       4.3549     -0.00000
     11       5.0348     -0.00000
     12       5.7747     -0.00000
     13       6.5980     -0.00000
     14       7.3743     -0.00000
     15       7.4727     -0.00000
     16       8.8416      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8802      1.00000
      2      -4.0647      1.00000
      3      -2.6503      1.00000
      4      -0.8150      1.00000
      5       0.1156      1.00000
      6       0.7632      1.00000
      7       1.6810      1.00000
      8       2.6174      1.00000
      9       4.1489     -0.00000
     10       4.3549     -0.00000
     11       5.0348     -0.00000
     12       5.7747     -0.00000
     13       6.5980     -0.00000
     14       7.3743     -0.00000
     15       7.4727     -0.00000
     16       8.9210      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8802      1.00000
      2      -4.0647      1.00000
      3      -2.6503      1.00000
      4      -0.8150      1.00000
      5       0.1156      1.00000
      6       0.7632      1.00000
      7       1.6810      1.00000
      8       2.6174      1.00000
      9       4.1489     -0.00000
     10       4.3549     -0.00000
     11       5.0348     -0.00000
     12       5.7747     -0.00000
     13       6.5980     -0.00000
     14       7.3743     -0.00000
     15       7.4727     -0.00000
     16       8.9336      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6766      1.00000
      2      -0.6703      1.00000
      3      -0.6509      1.00000
      4       0.0716      1.00000
      5       0.1093      1.00000
      6       0.1181      1.00000
      7       1.1682      1.00000
      8       1.1821      1.00000
      9       1.8362      1.00000
     10       2.7470      1.00004
     11       4.1614     -0.00000
     12       4.1647     -0.00000
     13       5.9095     -0.00000
     14       5.9296     -0.00000
     15       5.9441     -0.00000
     16       8.0654     -0.00000
 Fermi energy:         3.3785544703

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7418      1.00000
      2      -9.9396      1.00000
      3      -8.5168      1.00000
      4      -6.6920      1.00000
      5      -4.3914      1.00000
      6      -1.5500      1.00000
      7       1.5089      1.00000
      8       4.5598     -0.00000
      9       5.3530     -0.00000
     10       7.8953     -0.00000
     11       7.9342     -0.00000
     12      11.8751      0.00000
     13      12.1379      0.00000
     14      16.1965      0.00000
     15      16.2039      0.00000
     16      16.2207      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9075      1.00000
      2      -9.1030      1.00000
      3      -7.6781      1.00000
      4      -5.8421      1.00000
      5      -3.5296      1.00000
      6      -0.7034      1.00000
      7       2.3580      1.00000
      8       5.2807     -0.00000
      9       6.0474     -0.00000
     10       8.4673     -0.00000
     11       8.5875     -0.00000
     12       9.8189      0.00000
     13      10.3278      0.00000
     14      11.4576      0.00000
     15      12.4777      0.00000
     16      12.7749      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9075      1.00000
      2      -9.1030      1.00000
      3      -7.6781      1.00000
      4      -5.8421      1.00000
      5      -3.5296      1.00000
      6      -0.7034      1.00000
      7       2.3580      1.00000
      8       5.2807     -0.00000
      9       6.0474     -0.00000
     10       8.4673     -0.00000
     11       8.5875     -0.00000
     12       9.8189      0.00000
     13      10.3278      0.00000
     14      11.4576      0.00000
     15      12.4773      0.00000
     16      12.7729      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9075      1.00000
      2      -9.1030      1.00000
      3      -7.6781      1.00000
      4      -5.8421      1.00000
      5      -3.5296      1.00000
      6      -0.7034      1.00000
      7       2.3580      1.00000
      8       5.2807     -0.00000
      9       6.0474     -0.00000
     10       8.4673     -0.00000
     11       8.5875     -0.00000
     12       9.8189      0.00000
     13      10.3278      0.00000
     14      11.4576      0.00000
     15      12.4776      0.00000
     16      12.7712      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4009      1.00000
      2      -6.5874      1.00000
      3      -5.1594      1.00000
      4      -3.2969      1.00000
      5      -0.9959      1.00000
      6       1.6522      1.00000
      7       2.6486      1.00000
      8       3.5831     -0.02780
      9       4.8406     -0.00000
     10       5.0661     -0.00000
     11       6.5968     -0.00000
     12       7.5930     -0.00000
     13       8.1558     -0.00000
     14       8.6485     -0.00000
     15      10.4933      0.00000
     16      10.7808      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4009      1.00000
      2      -6.5874      1.00000
      3      -5.1594      1.00000
      4      -3.2969      1.00000
      5      -0.9959      1.00000
      6       1.6522      1.00000
      7       2.6486      1.00000
      8       3.5831     -0.02780
      9       4.8406     -0.00000
     10       5.0661     -0.00000
     11       6.5968     -0.00000
     12       7.5930     -0.00000
     13       8.1558     -0.00000
     14       8.6485     -0.00000
     15      10.4933      0.00000
     16      10.7793      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4009      1.00000
      2      -6.5874      1.00000
      3      -5.1594      1.00000
      4      -3.2969      1.00000
      5      -0.9959      1.00000
      6       1.6522      1.00000
      7       2.6486      1.00000
      8       3.5831     -0.02780
      9       4.8406     -0.00000
     10       5.0661     -0.00000
     11       6.5968     -0.00000
     12       7.5930     -0.00000
     13       8.1558     -0.00000
     14       8.6485     -0.00000
     15      10.4934      0.00000
     16      10.7799      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2135      1.00000
      2      -3.2061      1.00000
      3      -2.3998      1.00000
      4      -2.3700      1.00000
      5      -1.2122      1.00000
      6      -0.8231      1.00000
      7       0.7221      1.00000
      8       1.4433      1.00000
      9       3.2884      0.83998
     10       3.4481      0.21747
     11       5.7226     -0.00000
     12       6.0467     -0.00000
     13       8.2899     -0.00000
     14       8.8158     -0.00000
     15      10.4207      0.00000
     16      10.5625      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2135      1.00000
      2      -3.2061      1.00000
      3      -2.3998      1.00000
      4      -2.3700      1.00000
      5      -1.2122      1.00000
      6      -0.8231      1.00000
      7       0.7221      1.00000
      8       1.4433      1.00000
      9       3.2884      0.83999
     10       3.4481      0.21746
     11       5.7226     -0.00000
     12       6.0467     -0.00000
     13       8.2899     -0.00000
     14       8.8158     -0.00000
     15      10.4207      0.00000
     16      10.5624      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2135      1.00000
      2      -3.2061      1.00000
      3      -2.3998      1.00000
      4      -2.3700      1.00000
      5      -1.2122      1.00000
      6      -0.8231      1.00000
      7       0.7221      1.00000
      8       1.4433      1.00000
      9       3.2885      0.83997
     10       3.4481      0.21747
     11       5.7226     -0.00000
     12       6.0467     -0.00000
     13       8.2899     -0.00000
     14       8.8158     -0.00000
     15      10.4207      0.00000
     16      10.5625      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2369      1.00000
      2      -7.4276      1.00000
      3      -5.9997      1.00000
      4      -4.1421      1.00000
      5      -1.8232      1.00000
      6       0.9650      1.00000
      7       3.8941     -0.00080
      8       6.0997     -0.00000
      9       6.6045     -0.00000
     10       7.3044     -0.00000
     11       7.3399     -0.00000
     12       7.5185     -0.00000
     13       7.5563     -0.00000
     14       8.4462     -0.00000
     15       8.8160     -0.00000
     16      10.0285      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2369      1.00000
      2      -7.4276      1.00000
      3      -5.9997      1.00000
      4      -4.1421      1.00000
      5      -1.8232      1.00000
      6       0.9650      1.00000
      7       3.8941     -0.00080
      8       6.0997     -0.00000
      9       6.6045     -0.00000
     10       7.3044     -0.00000
     11       7.3399     -0.00000
     12       7.5185     -0.00000
     13       7.5563     -0.00000
     14       8.4462     -0.00000
     15       8.8160     -0.00000
     16      10.0271      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2369      1.00000
      2      -7.4276      1.00000
      3      -5.9997      1.00000
      4      -4.1421      1.00000
      5      -1.8232      1.00000
      6       0.9650      1.00000
      7       3.8941     -0.00080
      8       6.0997     -0.00000
      9       6.6045     -0.00000
     10       7.3044     -0.00000
     11       7.3399     -0.00000
     12       7.5185     -0.00000
     13       7.5563     -0.00000
     14       8.4462     -0.00000
     15       8.8160     -0.00000
     16      10.0424      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8802      1.00000
      2      -4.0647      1.00000
      3      -2.6503      1.00000
      4      -0.8151      1.00000
      5       0.1156      1.00000
      6       0.7632      1.00000
      7       1.6810      1.00000
      8       2.6174      1.00000
      9       4.1489     -0.00000
     10       4.3549     -0.00000
     11       5.0348     -0.00000
     12       5.7747     -0.00000
     13       6.5980     -0.00000
     14       7.3743     -0.00000
     15       7.4727     -0.00000
     16       8.8510      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8802      1.00000
      2      -4.0647      1.00000
      3      -2.6503      1.00000
      4      -0.8151      1.00000
      5       0.1156      1.00000
      6       0.7632      1.00000
      7       1.6810      1.00000
      8       2.6174      1.00000
      9       4.1489     -0.00000
     10       4.3549     -0.00000
     11       5.0348     -0.00000
     12       5.7747     -0.00000
     13       6.5980     -0.00000
     14       7.3743     -0.00000
     15       7.4727     -0.00000
     16       8.8420      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8802      1.00000
      2      -4.0647      1.00000
      3      -2.6503      1.00000
      4      -0.8151      1.00000
      5       0.1156      1.00000
      6       0.7632      1.00000
      7       1.6810      1.00000
      8       2.6174      1.00000
      9       4.1489     -0.00000
     10       4.3549     -0.00000
     11       5.0348     -0.00000
     12       5.7747     -0.00000
     13       6.5980     -0.00000
     14       7.3743     -0.00000
     15       7.4727     -0.00000
     16       8.8475      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8802      1.00000
      2      -4.0647      1.00000
      3      -2.6503      1.00000
      4      -0.8151      1.00000
      5       0.1156      1.00000
      6       0.7632      1.00000
      7       1.6810      1.00000
      8       2.6174      1.00000
      9       4.1489     -0.00000
     10       4.3549     -0.00000
     11       5.0348     -0.00000
     12       5.7747     -0.00000
     13       6.5980     -0.00000
     14       7.3743     -0.00000
     15       7.4727     -0.00000
     16       8.8757      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8802      1.00000
      2      -4.0647      1.00000
      3      -2.6503      1.00000
      4      -0.8151      1.00000
      5       0.1156      1.00000
      6       0.7632      1.00000
      7       1.6810      1.00000
      8       2.6174      1.00000
      9       4.1489     -0.00000
     10       4.3549     -0.00000
     11       5.0348     -0.00000
     12       5.7747     -0.00000
     13       6.5980     -0.00000
     14       7.3743     -0.00000
     15       7.4727     -0.00000
     16       8.8433      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8802      1.00000
      2      -4.0647      1.00000
      3      -2.6503      1.00000
      4      -0.8151      1.00000
      5       0.1156      1.00000
      6       0.7632      1.00000
      7       1.6810      1.00000
      8       2.6174      1.00000
      9       4.1489     -0.00000
     10       4.3549     -0.00000
     11       5.0348     -0.00000
     12       5.7747     -0.00000
     13       6.5980     -0.00000
     14       7.3743     -0.00000
     15       7.4727     -0.00000
     16       8.8604      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6767      1.00000
      2      -0.6703      1.00000
      3      -0.6509      1.00000
      4       0.0716      1.00000
      5       0.1093      1.00000
      6       0.1181      1.00000
      7       1.1681      1.00000
      8       1.1820      1.00000
      9       1.8362      1.00000
     10       2.7470      1.00004
     11       4.1614     -0.00000
     12       4.1647     -0.00000
     13       5.9095     -0.00000
     14       5.9296     -0.00000
     15       5.9441     -0.00000
     16       8.0629     -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   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.758   0.000   0.000
 -0.006  -0.010   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  15.758
 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   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.467
  0.000  -0.000   5.467  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -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  15.758
 total augmentation occupancy for first ion, spin component:           1
117.570 -62.783  -0.000  -0.193   0.000   0.000  -0.005   0.000
-62.783  33.527   0.000   0.094  -0.000  -0.000   0.004  -0.000
 -0.000   0.000   2.089  -0.000   0.000  -0.324   0.000  -0.000
 -0.193   0.094  -0.000   1.631  -0.000   0.000  -0.251   0.000
  0.000  -0.000   0.000  -0.000   2.089   0.000   0.000  -0.324
  0.000  -0.000  -0.324   0.000   0.000   0.050  -0.000  -0.000
 -0.005   0.004   0.000  -0.251   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     33.2519: real time     33.4903
    FORNL :  cpu time      0.3809: real time      0.3855
    FORCOR:  cpu time      1.9674: real time      1.9782
    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
 -----------------------------------------------------------------------------------------------
   0.210E-04 0.395E-05 0.179E+03   0.442E-13 0.273E-13 -.178E+03   -.260E-04 -.503E-05 -.104E+01
   0.207E-04 -.549E-05 0.877E+02   -.690E-14 -.272E-15 -.885E+02   -.175E-04 0.599E-05 0.839E+00
   0.485E-05 0.964E-06 -.585E+00   -.124E-12 -.730E-13 0.533E+00   -.904E-05 0.201E-05 0.652E-01
   0.871E-05 -.104E-05 -.879E+02   0.119E-12 0.739E-13 0.888E+02   -.637E-05 0.502E-05 -.855E+00
   0.853E-04 -.267E-04 -.178E+03   -.427E-13 -.249E-13 0.177E+03   -.986E-04 0.321E-04 0.979E+00
 -----------------------------------------------------------------------------------------------
   0.150E-03 -.297E-04 -.739E-02   -.971E-14 0.313E-14 -.568E-13   -.157E-03 0.401E-04 -.726E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000002     -0.000004     -0.042930
      0.00000      0.00000      2.35468         0.000006     -0.000002      0.009916
      1.42873      0.82488      4.72583        -0.000001      0.000001      0.013884
      2.85746      1.64976      7.11192         0.000006      0.000002      0.009063
      0.00000      0.00000      9.48401        -0.000008      0.000003      0.010067
 -----------------------------------------------------------------------------------
    total drift:                               -0.000012      0.000012     -0.015160


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.15345635 eV

  energy  without entropy=      -14.15186601  energy(sigma->0) =      -14.15292624
 
 d Force = 0.5139401E-03[ 0.433E-03, 0.595E-03]  d Energy = 0.4996594E-03 0.143E-04
 d Force = 0.3005610E+01[ 0.300E+01, 0.301E+01]  d Ewald  = 0.3005610E+01-0.111E-06


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


    POTLOK:  cpu time      1.9693: real time      1.9802


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.229E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  47.3398
 eigenvalue spectrum of G is 47.3398


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


    WAVPRE:  cpu time      0.0061: real time      0.0569
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0344: real time      0.0346
    POTLOK:  cpu time      1.9691: real time      1.9805
    EDDIAG:  cpu time     40.3649: real time     40.6845
    CHARGE:  cpu time      0.1161: real time      0.1173
 writing wavefunctions
     LOOP+:  cpu time    635.7761: real time    641.0688


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


    POTLOK:  cpu time      0.7246: real time      0.7303
    SETDIJ:  cpu time      1.2317: real time      1.2367
    TRIAL :  cpu time     40.6713: real time     40.9979
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1160: real time      0.1171
    --------------------------------------------
      LOOP:  cpu time     42.7477: real time     43.0868

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4247192E-01  (-0.2234611E-01)
 number of electron      15.0000000 magnetization      -0.0000364
 augmentation part       -0.0048620 magnetization       0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       363.73085150
  -Hartree energ DENC   =      -665.32264552
  -exchange      EXHF   =        33.17358247
  -V(xc)+E(xc)   XCENC  =       -83.60901060
  PAW double counting   =    103041.87912334  -102940.92233950
  entropy T*S    EENTRO =        -0.00080366
  eigenvalues    EBANDS =       -31.62085361
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.11097517 eV

  energy without entropy =      -14.11017151  energy(sigma->0) =      -14.11070729
  exchange ACFDT corr.  =        -0.00303231  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7241: real time      0.7298
    SETDIJ:  cpu time      1.2275: real time      1.2325
    TRIAL :  cpu time     40.2158: real time     40.5352
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1162: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time     42.2853: real time     42.6165

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1560579E-01  (-0.1609166E-01)
 number of electron      15.0000000 magnetization      -0.0000341
 augmentation part       -0.0047724 magnetization       0.0000040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       363.73085150
  -Hartree energ DENC   =      -663.05978599
  -exchange      EXHF   =        33.16289400
  -V(xc)+E(xc)   XCENC  =       -83.61305190
  PAW double counting   =    102964.89125560  -102863.93417942
  entropy T*S    EENTRO =        -0.00069802
  eigenvalues    EBANDS =       -33.88514534
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.12658097 eV

  energy without entropy =      -14.12588295  energy(sigma->0) =      -14.12634829
  exchange ACFDT corr.  =        -0.00285028  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7238: real time      0.7292
    SETDIJ:  cpu time      1.2280: real time      1.2333
    TRIAL :  cpu time     40.5536: real time     40.8803
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1167: real time      0.1179
    --------------------------------------------
      LOOP:  cpu time     42.6238: real time     42.9623

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1195952E-01  (-0.1002763E-01)
 number of electron      15.0000000 magnetization      -0.0000341
 augmentation part       -0.0046974 magnetization       0.0000058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       363.73085150
  -Hartree energ DENC   =      -661.82439605
  -exchange      EXHF   =        33.15425115
  -V(xc)+E(xc)   XCENC  =       -83.61627346
  PAW double counting   =    102921.20822192  -102820.25091924
  entropy T*S    EENTRO =        -0.00080109
  eigenvalues    EBANDS =       -35.12096253
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.13854049 eV

  energy without entropy =      -14.13773940  energy(sigma->0) =      -14.13827346
  exchange ACFDT corr.  =        -0.00277784  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7240: real time      0.7294
    SETDIJ:  cpu time      1.2285: real time      1.2339
    TRIAL :  cpu time     40.4489: real time     40.7754
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1167: real time      0.1178
    --------------------------------------------
      LOOP:  cpu time     42.5197: real time     42.8582

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7578014E-02  (-0.5431946E-02)
 number of electron      15.0000000 magnetization      -0.0000357
 augmentation part       -0.0046481 magnetization       0.0000057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       363.73085150
  -Hartree energ DENC   =      -662.21295736
  -exchange      EXHF   =        33.15191330
  -V(xc)+E(xc)   XCENC  =       -83.61713990
  PAW double counting   =    102940.93403915  -102839.97696035
  entropy T*S    EENTRO =        -0.00091948
  eigenvalues    EBANDS =       -34.73644799
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14611850 eV

  energy without entropy =      -14.14519903  energy(sigma->0) =      -14.14581201
  exchange ACFDT corr.  =        -0.00284831  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7289
    SETDIJ:  cpu time      1.2277: real time      1.2332
    TRIAL :  cpu time     40.3335: real time     40.6506
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1160: real time      0.1171
    --------------------------------------------
      LOOP:  cpu time     42.4024: real time     42.7314

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3653336E-02  (-0.2450815E-02)
 number of electron      15.0000000 magnetization      -0.0000376
 augmentation part       -0.0046073 magnetization       0.0000043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       363.73085150
  -Hartree energ DENC   =      -662.87041908
  -exchange      EXHF   =        33.15299971
  -V(xc)+E(xc)   XCENC  =       -83.61680425
  PAW double counting   =    103008.24207621  -102907.28533228
  entropy T*S    EENTRO =        -0.00095231
  eigenvalues    EBANDS =       -34.08360842
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14977184 eV

  energy without entropy =      -14.14881953  energy(sigma->0) =      -14.14945440
  exchange ACFDT corr.  =        -0.00293057  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7238: real time      0.7292
    SETDIJ:  cpu time      1.2293: real time      1.2348
    TRIAL :  cpu time     40.4849: real time     40.8038
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1161: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time     42.5559: real time     42.8869

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1847915E-02  (-0.1321837E-02)
 number of electron      15.0000000 magnetization      -0.0000387
 augmentation part       -0.0045629 magnetization       0.0000026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       363.73085150
  -Hartree energ DENC   =      -662.93617811
  -exchange      EXHF   =        33.15415423
  -V(xc)+E(xc)   XCENC  =       -83.61648826
  PAW double counting   =    103109.96278790  -103009.00641505
  entropy T*S    EENTRO =        -0.00094496
  eigenvalues    EBANDS =       -34.02076390
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15161975 eV

  energy without entropy =      -14.15067479  energy(sigma->0) =      -14.15130477
  exchange ACFDT corr.  =        -0.00295337  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7241: real time      0.7296
    SETDIJ:  cpu time      1.2292: real time      1.2347
    TRIAL :  cpu time     40.3814: real time     40.7016
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1163: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time     42.4527: real time     42.7850

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9196406E-03  (-0.6679730E-03)
 number of electron      15.0000000 magnetization      -0.0000387
 augmentation part       -0.0045126 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       363.73085150
  -Hartree energ DENC   =      -662.69007463
  -exchange      EXHF   =        33.15472131
  -V(xc)+E(xc)   XCENC  =       -83.61635978
  PAW double counting   =    103231.14279379  -103130.18660361
  entropy T*S    EENTRO =        -0.00096413
  eigenvalues    EBANDS =       -34.26830726
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15253939 eV

  energy without entropy =      -14.15157527  energy(sigma->0) =      -14.15221802
  exchange ACFDT corr.  =        -0.00294809  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7289
    SETDIJ:  cpu time      1.2378: real time      1.2433
    TRIAL :  cpu time     40.2605: real time     40.5777
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1159: real time      0.1170
    --------------------------------------------
      LOOP:  cpu time     42.3393: real time     42.6686

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4975539E-03  (-0.4492447E-03)
 number of electron      15.0000000 magnetization      -0.0000378
 augmentation part       -0.0044584 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       363.73085150
  -Hartree energ DENC   =      -662.62687485
  -exchange      EXHF   =        33.15527635
  -V(xc)+E(xc)   XCENC  =       -83.61617301
  PAW double counting   =    103359.15232479  -103258.19613277
  entropy T*S    EENTRO =        -0.00101344
  eigenvalues    EBANDS =       -34.33272908
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15303695 eV

  energy without entropy =      -14.15202351  energy(sigma->0) =      -14.15269913
  exchange ACFDT corr.  =        -0.00296157  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7242: real time      0.7296
    SETDIJ:  cpu time      1.2329: real time      1.2380
    TRIAL :  cpu time     40.3837: real time     40.7025
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1163: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time     42.4590: real time     42.7894

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3685916E-03  (-0.2845448E-03)
 number of electron      15.0000000 magnetization      -0.0000364
 augmentation part       -0.0044046 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       363.73085150
  -Hartree energ DENC   =      -662.77062246
  -exchange      EXHF   =        33.15575558
  -V(xc)+E(xc)   XCENC  =       -83.61597542
  PAW double counting   =    103484.76210486  -103383.80592451
  entropy T*S    EENTRO =        -0.00105732
  eigenvalues    EBANDS =       -34.18996590
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15340554 eV

  energy without entropy =      -14.15234821  energy(sigma->0) =      -14.15305310
  exchange ACFDT corr.  =        -0.00299630  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7232: real time      0.7290
    SETDIJ:  cpu time      1.2472: real time      1.2524
    TRIAL :  cpu time     40.5540: real time     40.8751
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1161: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time     42.6422: real time     42.9755

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2158610E-03  (-0.1623174E-03)
 number of electron      15.0000000 magnetization      -0.0000350
 augmentation part       -0.0043552 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       363.73085150
  -Hartree energ DENC   =      -662.87196434
  -exchange      EXHF   =        33.15575642
  -V(xc)+E(xc)   XCENC  =       -83.61594867
  PAW double counting   =    103599.19869963  -103498.24252621
  entropy T*S    EENTRO =        -0.00107951
  eigenvalues    EBANDS =       -34.08881666
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15362140 eV

  energy without entropy =      -14.15254188  energy(sigma->0) =      -14.15326156
  exchange ACFDT corr.  =        -0.00302724  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7285
    SETDIJ:  cpu time      1.2464: real time      1.2516
    TRIAL :  cpu time     40.4502: real time     40.7710
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1158: real time      0.1169
    --------------------------------------------
      LOOP:  cpu time     42.5368: real time     42.8695

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1280059E-03  (-0.8352916E-04)
 number of electron      15.0000000 magnetization      -0.0000338
 augmentation part       -0.0043126 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       363.73085150
  -Hartree energ DENC   =      -662.82751185
  -exchange      EXHF   =        33.15533847
  -V(xc)+E(xc)   XCENC  =       -83.61608954
  PAW double counting   =    103699.15116500  -103598.19500332
  entropy T*S    EENTRO =        -0.00109318
  eigenvalues    EBANDS =       -34.13280439
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15374940 eV

  energy without entropy =      -14.15265622  energy(sigma->0) =      -14.15338501
  exchange ACFDT corr.  =        -0.00304289  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7293
    SETDIJ:  cpu time      1.2472: real time      1.2524
    TRIAL :  cpu time     40.3752: real time     40.6936
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1166: real time      0.1177
    --------------------------------------------
      LOOP:  cpu time     42.4642: real time     42.7948

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6272056E-04  (-0.3807185E-04)
 number of electron      15.0000000 magnetization      -0.0000329
 augmentation part       -0.0042769 magnetization       0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       363.73085150
  -Hartree energ DENC   =      -662.74113760
  -exchange      EXHF   =        33.15493586
  -V(xc)+E(xc)   XCENC  =       -83.61623883
  PAW double counting   =    103785.28186751  -103684.32571532
  entropy T*S    EENTRO =        -0.00111232
  eigenvalues    EBANDS =       -34.21866631
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15381212 eV

  energy without entropy =      -14.15269980  energy(sigma->0) =      -14.15344135
  exchange ACFDT corr.  =        -0.00305260  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(  13)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7289
    SETDIJ:  cpu time      1.2509: real time      1.2560
    TRIAL :  cpu time     40.3540: real time     40.6751
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1165: real time      0.1177
    --------------------------------------------
      LOOP:  cpu time     42.4461: real time     42.7792

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2802187E-04  (-0.2007100E-04)
 number of electron      15.0000000 magnetization      -0.0000321
 augmentation part       -0.0042467 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       363.73085150
  -Hartree energ DENC   =      -662.71865586
  -exchange      EXHF   =        33.15481714
  -V(xc)+E(xc)   XCENC  =       -83.61628911
  PAW double counting   =    103859.49966517  -103758.54348949
  entropy T*S    EENTRO =        -0.00113622
  eigenvalues    EBANDS =       -34.24101141
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15384015 eV

  energy without entropy =      -14.15270393  energy(sigma->0) =      -14.15346141
  exchange ACFDT corr.  =        -0.00306620  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(  14)  ---------------------------------------


    POTLOK:  cpu time      0.7230: real time      0.7284
    SETDIJ:  cpu time      1.2479: real time      1.2532
    TRIAL :  cpu time     40.3414: real time     40.6569
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1161: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time     42.4301: real time     42.7576

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1546301E-04  (-0.1010196E-04)
 number of electron      15.0000000 magnetization      -0.0000314
 augmentation part       -0.0042207 magnetization       0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       363.73085150
  -Hartree energ DENC   =      -662.75170089
  -exchange      EXHF   =        33.15490600
  -V(xc)+E(xc)   XCENC  =       -83.61626389
  PAW double counting   =    103924.19695910  -103823.24083533
  entropy T*S    EENTRO =        -0.00115772
  eigenvalues    EBANDS =       -34.20802012
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15385561 eV

  energy without entropy =      -14.15269788  energy(sigma->0) =      -14.15346970
  exchange ACFDT corr.  =        -0.00308323  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(  15)  ---------------------------------------


    POTLOK:  cpu time      0.7242: real time      0.7296
    SETDIJ:  cpu time      1.2494: real time      1.2546
    TRIAL :  cpu time     40.3027: real time     40.6280
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.4613: real time     40.7875
    CHARGE:  cpu time      0.1160: real time      0.1171
    --------------------------------------------
      LOOP:  cpu time     82.8555: real time     83.5186

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7827926E-05  (-0.6711603E-05)
 number of electron      15.0000000 magnetization      -0.0000307
 augmentation part       -0.0041982 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       363.73085150
  -Hartree energ DENC   =      -662.77929627
  -exchange      EXHF   =        33.15499709
  -V(xc)+E(xc)   XCENC  =       -83.61623779
  PAW double counting   =    103980.01831247  -103879.06222378
  entropy T*S    EENTRO =        -0.00117403
  eigenvalues    EBANDS =       -34.18049339
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15386344 eV

  energy without entropy =      -14.15268941  energy(sigma->0) =      -14.15347210
  exchange ACFDT corr.  =        -0.00309860  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0799


 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 -69.8468       3 -69.5631       4 -69.8495       5 -69.7677
 
 
 
 E-fermi :   3.3662     XC(G=0):  -5.1398     alpha+bet : -8.9779

 Fermi energy:         3.3661927276

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6979      1.00000
      2      -9.9043      1.00000
      3      -8.4917      1.00000
      4      -6.6827      1.00000
      5      -4.4038      1.00000
      6      -1.5453      1.00000
      7       1.4880      1.00000
      8       4.5326     -0.00000
      9       5.3300     -0.00000
     10       7.8853     -0.00000
     11       7.9115     -0.00000
     12      11.8651      0.00000
     13      12.1230      0.00000
     14      16.2385      0.00000
     15      16.2482      0.00000
     16      16.2604      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8637      1.00000
      2      -9.0677      1.00000
      3      -7.6529      1.00000
      4      -5.8328      1.00000
      5      -3.5423      1.00000
      6      -0.6986      1.00000
      7       2.3375      1.00000
      8       5.2548     -0.00000
      9       6.0247     -0.00000
     10       8.4584     -0.00000
     11       8.5725     -0.00000
     12       9.8516      0.00000
     13      10.3598      0.00000
     14      11.4790      0.00000
     15      12.4660      0.00000
     16      12.7676      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8637      1.00000
      2      -9.0677      1.00000
      3      -7.6529      1.00000
      4      -5.8328      1.00000
      5      -3.5423      1.00000
      6      -0.6986      1.00000
      7       2.3375      1.00000
      8       5.2548     -0.00000
      9       6.0247     -0.00000
     10       8.4584     -0.00000
     11       8.5725     -0.00000
     12       9.8516      0.00000
     13      10.3598      0.00000
     14      11.4790      0.00000
     15      12.4662      0.00000
     16      12.7694      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8637      1.00000
      2      -9.0677      1.00000
      3      -7.6529      1.00000
      4      -5.8328      1.00000
      5      -3.5423      1.00000
      6      -0.6986      1.00000
      7       2.3375      1.00000
      8       5.2548     -0.00000
      9       6.0247     -0.00000
     10       8.4584     -0.00000
     11       8.5725     -0.00000
     12       9.8516      0.00000
     13      10.3598      0.00000
     14      11.4790      0.00000
     15      12.4662      0.00000
     16      12.7700      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3569      1.00000
      2      -6.5519      1.00000
      3      -5.1339      1.00000
      4      -3.2872      1.00000
      5      -1.0079      1.00000
      6       1.6633      1.00000
      7       2.6852      1.00001
      8       3.6146     -0.03542
      9       4.8521     -0.00000
     10       5.0604     -0.00000
     11       6.6052     -0.00000
     12       7.5683     -0.00000
     13       8.1335     -0.00000
     14       8.6366     -0.00000
     15      10.4825      0.00000
     16      10.7636      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3569      1.00000
      2      -6.5519      1.00000
      3      -5.1339      1.00000
      4      -3.2872      1.00000
      5      -1.0079      1.00000
      6       1.6633      1.00000
      7       2.6852      1.00001
      8       3.6146     -0.03542
      9       4.8521     -0.00000
     10       5.0604     -0.00000
     11       6.6052     -0.00000
     12       7.5683     -0.00000
     13       8.1335     -0.00000
     14       8.6366     -0.00000
     15      10.4825      0.00000
     16      10.7622      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3569      1.00000
      2      -6.5519      1.00000
      3      -5.1339      1.00000
      4      -3.2872      1.00000
      5      -1.0079      1.00000
      6       1.6633      1.00000
      7       2.6852      1.00001
      8       3.6146     -0.03542
      9       4.8521     -0.00000
     10       5.0604     -0.00000
     11       6.6052     -0.00000
     12       7.5683     -0.00000
     13       8.1335     -0.00000
     14       8.6366     -0.00000
     15      10.4827      0.00000
     16      10.7634      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.1686      1.00000
      2      -3.1622      1.00000
      3      -2.3635      1.00000
      4      -2.3343      1.00000
      5      -1.1834      1.00000
      6      -0.8000      1.00000
      7       0.7316      1.00000
      8       1.4506      1.00000
      9       3.2769      0.84060
     10       3.4328      0.23170
     11       5.7279     -0.00000
     12       6.0480     -0.00000
     13       8.2677     -0.00000
     14       8.8009     -0.00000
     15      10.4626      0.00000
     16      10.5615      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1686      1.00000
      2      -3.1622      1.00000
      3      -2.3635      1.00000
      4      -2.3343      1.00000
      5      -1.1834      1.00000
      6      -0.8000      1.00000
      7       0.7316      1.00000
      8       1.4506      1.00000
      9       3.2769      0.84069
     10       3.4328      0.23167
     11       5.7279     -0.00000
     12       6.0480     -0.00000
     13       8.2677     -0.00000
     14       8.8009     -0.00000
     15      10.4626      0.00000
     16      10.5615      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1686      1.00000
      2      -3.1622      1.00000
      3      -2.3635      1.00000
      4      -2.3343      1.00000
      5      -1.1834      1.00000
      6      -0.8000      1.00000
      7       0.7316      1.00000
      8       1.4506      1.00000
      9       3.2769      0.84067
     10       3.4328      0.23167
     11       5.7279     -0.00000
     12       6.0480     -0.00000
     13       8.2677     -0.00000
     14       8.8009     -0.00000
     15      10.4626      0.00000
     16      10.5615      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.1930      1.00000
      2      -7.3922      1.00000
      3      -5.9743      1.00000
      4      -4.1325      1.00000
      5      -1.8359      1.00000
      6       0.9702      1.00000
      7       3.8786     -0.00087
      8       6.1143     -0.00000
      9       6.6363     -0.00000
     10       7.3252     -0.00000
     11       7.3561     -0.00000
     12       7.5395     -0.00000
     13       7.5482     -0.00000
     14       8.4708     -0.00000
     15       8.8367      0.00000
     16      10.0434      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1930      1.00000
      2      -7.3922      1.00000
      3      -5.9743      1.00000
      4      -4.1325      1.00000
      5      -1.8359      1.00000
      6       0.9702      1.00000
      7       3.8786     -0.00087
      8       6.1143     -0.00000
      9       6.6363     -0.00000
     10       7.3252     -0.00000
     11       7.3561     -0.00000
     12       7.5395     -0.00000
     13       7.5482     -0.00000
     14       8.4708     -0.00000
     15       8.8366      0.00000
     16      10.0371      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.1930      1.00000
      2      -7.3922      1.00000
      3      -5.9743      1.00000
      4      -4.1325      1.00000
      5      -1.8359      1.00000
      6       0.9702      1.00000
      7       3.8786     -0.00087
      8       6.1143     -0.00000
      9       6.6363     -0.00000
     10       7.3252     -0.00000
     11       7.3561     -0.00000
     12       7.5395     -0.00000
     13       7.5482     -0.00000
     14       8.4708     -0.00000
     15       8.8366      0.00000
     16      10.0302      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8361      1.00000
      2      -4.0290      1.00000
      3      -2.6243      1.00000
      4      -0.8034      1.00000
      5       0.1585      1.00000
      6       0.7892      1.00000
      7       1.6848      1.00000
      8       2.6352      1.00000
      9       4.1612     -0.00000
     10       4.3635     -0.00000
     11       5.0696     -0.00000
     12       5.7967     -0.00000
     13       6.5982     -0.00000
     14       7.3611     -0.00000
     15       7.4802     -0.00000
     16       8.8565      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8361      1.00000
      2      -4.0290      1.00000
      3      -2.6243      1.00000
      4      -0.8034      1.00000
      5       0.1585      1.00000
      6       0.7892      1.00000
      7       1.6848      1.00000
      8       2.6352      1.00000
      9       4.1612     -0.00000
     10       4.3635     -0.00000
     11       5.0696     -0.00000
     12       5.7967     -0.00000
     13       6.5982     -0.00000
     14       7.3611     -0.00000
     15       7.4802     -0.00000
     16       8.8556      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8361      1.00000
      2      -4.0290      1.00000
      3      -2.6243      1.00000
      4      -0.8034      1.00000
      5       0.1585      1.00000
      6       0.7892      1.00000
      7       1.6848      1.00000
      8       2.6352      1.00000
      9       4.1612     -0.00000
     10       4.3635     -0.00000
     11       5.0696     -0.00000
     12       5.7967     -0.00000
     13       6.5982     -0.00000
     14       7.3611     -0.00000
     15       7.4802     -0.00000
     16       8.9188      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8361      1.00000
      2      -4.0290      1.00000
      3      -2.6243      1.00000
      4      -0.8034      1.00000
      5       0.1585      1.00000
      6       0.7892      1.00000
      7       1.6848      1.00000
      8       2.6352      1.00000
      9       4.1612     -0.00000
     10       4.3635     -0.00000
     11       5.0696     -0.00000
     12       5.7967     -0.00000
     13       6.5982     -0.00000
     14       7.3611     -0.00000
     15       7.4802     -0.00000
     16       8.8407      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8361      1.00000
      2      -4.0290      1.00000
      3      -2.6243      1.00000
      4      -0.8034      1.00000
      5       0.1585      1.00000
      6       0.7892      1.00000
      7       1.6848      1.00000
      8       2.6352      1.00000
      9       4.1612     -0.00000
     10       4.3635     -0.00000
     11       5.0696     -0.00000
     12       5.7967     -0.00000
     13       6.5982     -0.00000
     14       7.3611     -0.00000
     15       7.4802     -0.00000
     16       8.9238      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8361      1.00000
      2      -4.0290      1.00000
      3      -2.6243      1.00000
      4      -0.8034      1.00000
      5       0.1585      1.00000
      6       0.7892      1.00000
      7       1.6848      1.00000
      8       2.6352      1.00000
      9       4.1612     -0.00000
     10       4.3635     -0.00000
     11       5.0696     -0.00000
     12       5.7967     -0.00000
     13       6.5982     -0.00000
     14       7.3611     -0.00000
     15       7.4802     -0.00000
     16       8.9375      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6310      1.00000
      2      -0.6274      1.00000
      3      -0.6079      1.00000
      4       0.1070      1.00000
      5       0.1472      1.00000
      6       0.1517      1.00000
      7       1.2010      1.00000
      8       1.2087      1.00000
      9       1.8545      1.00000
     10       2.7570      1.00007
     11       4.1677     -0.00000
     12       4.1704     -0.00000
     13       5.9005     -0.00000
     14       5.9120     -0.00000
     15       5.9300     -0.00000
     16       8.0682     -0.00000
 Fermi energy:         3.3661927276

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6980      1.00000
      2      -9.9043      1.00000
      3      -8.4917      1.00000
      4      -6.6827      1.00000
      5      -4.4039      1.00000
      6      -1.5453      1.00000
      7       1.4880      1.00000
      8       4.5326     -0.00000
      9       5.3299     -0.00000
     10       7.8853     -0.00000
     11       7.9115     -0.00000
     12      11.8651      0.00000
     13      12.1231      0.00000
     14      16.2381      0.00000
     15      16.2454      0.00000
     16      16.2613      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8637      1.00000
      2      -9.0677      1.00000
      3      -7.6529      1.00000
      4      -5.8328      1.00000
      5      -3.5423      1.00000
      6      -0.6986      1.00000
      7       2.3375      1.00000
      8       5.2548     -0.00000
      9       6.0247     -0.00000
     10       8.4584     -0.00000
     11       8.5725     -0.00000
     12       9.8516      0.00000
     13      10.3598      0.00000
     14      11.4790      0.00000
     15      12.4664      0.00000
     16      12.7701      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8637      1.00000
      2      -9.0677      1.00000
      3      -7.6529      1.00000
      4      -5.8328      1.00000
      5      -3.5423      1.00000
      6      -0.6986      1.00000
      7       2.3375      1.00000
      8       5.2548     -0.00000
      9       6.0247     -0.00000
     10       8.4584     -0.00000
     11       8.5725     -0.00000
     12       9.8516      0.00000
     13      10.3598      0.00000
     14      11.4790      0.00000
     15      12.4659      0.00000
     16      12.7683      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8637      1.00000
      2      -9.0677      1.00000
      3      -7.6529      1.00000
      4      -5.8328      1.00000
      5      -3.5423      1.00000
      6      -0.6986      1.00000
      7       2.3375      1.00000
      8       5.2548     -0.00000
      9       6.0247     -0.00000
     10       8.4584     -0.00000
     11       8.5725     -0.00000
     12       9.8516      0.00000
     13      10.3598      0.00000
     14      11.4790      0.00000
     15      12.4663      0.00000
     16      12.7663      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3569      1.00000
      2      -6.5519      1.00000
      3      -5.1339      1.00000
      4      -3.2872      1.00000
      5      -1.0080      1.00000
      6       1.6632      1.00000
      7       2.6852      1.00001
      8       3.6146     -0.03542
      9       4.8521     -0.00000
     10       5.0604     -0.00000
     11       6.6052     -0.00000
     12       7.5683     -0.00000
     13       8.1335     -0.00000
     14       8.6365     -0.00000
     15      10.4825      0.00000
     16      10.7633      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3569      1.00000
      2      -6.5519      1.00000
      3      -5.1339      1.00000
      4      -3.2872      1.00000
      5      -1.0080      1.00000
      6       1.6632      1.00000
      7       2.6852      1.00001
      8       3.6146     -0.03542
      9       4.8521     -0.00000
     10       5.0603     -0.00000
     11       6.6052     -0.00000
     12       7.5683     -0.00000
     13       8.1335     -0.00000
     14       8.6365     -0.00000
     15      10.4826      0.00000
     16      10.7621      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3569      1.00000
      2      -6.5519      1.00000
      3      -5.1339      1.00000
      4      -3.2872      1.00000
      5      -1.0080      1.00000
      6       1.6632      1.00000
      7       2.6852      1.00001
      8       3.6146     -0.03542
      9       4.8521     -0.00000
     10       5.0603     -0.00000
     11       6.6052     -0.00000
     12       7.5683     -0.00000
     13       8.1335     -0.00000
     14       8.6365     -0.00000
     15      10.4827      0.00000
     16      10.7626      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.1686      1.00000
      2      -3.1622      1.00000
      3      -2.3635      1.00000
      4      -2.3343      1.00000
      5      -1.1834      1.00000
      6      -0.8000      1.00000
      7       0.7316      1.00000
      8       1.4506      1.00000
      9       3.2768      0.84085
     10       3.4328      0.23186
     11       5.7279     -0.00000
     12       6.0480     -0.00000
     13       8.2677     -0.00000
     14       8.8009     -0.00000
     15      10.4626      0.00000
     16      10.5615      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1686      1.00000
      2      -3.1622      1.00000
      3      -2.3635      1.00000
      4      -2.3343      1.00000
      5      -1.1834      1.00000
      6      -0.8000      1.00000
      7       0.7316      1.00000
      8       1.4506      1.00000
      9       3.2768      0.84085
     10       3.4328      0.23185
     11       5.7279     -0.00000
     12       6.0480     -0.00000
     13       8.2677     -0.00000
     14       8.8009     -0.00000
     15      10.4626      0.00000
     16      10.5615      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1686      1.00000
      2      -3.1622      1.00000
      3      -2.3635      1.00000
      4      -2.3343      1.00000
      5      -1.1834      1.00000
      6      -0.8000      1.00000
      7       0.7316      1.00000
      8       1.4506      1.00000
      9       3.2768      0.84082
     10       3.4328      0.23188
     11       5.7279     -0.00000
     12       6.0480     -0.00000
     13       8.2677     -0.00000
     14       8.8009     -0.00000
     15      10.4626      0.00000
     16      10.5615      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.1930      1.00000
      2      -7.3922      1.00000
      3      -5.9743      1.00000
      4      -4.1325      1.00000
      5      -1.8360      1.00000
      6       0.9702      1.00000
      7       3.8786     -0.00087
      8       6.1143     -0.00000
      9       6.6363     -0.00000
     10       7.3252     -0.00000
     11       7.3560     -0.00000
     12       7.5395     -0.00000
     13       7.5482     -0.00000
     14       8.4708     -0.00000
     15       8.8366      0.00000
     16      10.0127      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1930      1.00000
      2      -7.3922      1.00000
      3      -5.9743      1.00000
      4      -4.1325      1.00000
      5      -1.8360      1.00000
      6       0.9702      1.00000
      7       3.8786     -0.00087
      8       6.1143     -0.00000
      9       6.6363     -0.00000
     10       7.3252     -0.00000
     11       7.3561     -0.00000
     12       7.5395     -0.00000
     13       7.5482     -0.00000
     14       8.4708     -0.00000
     15       8.8366      0.00000
     16      10.0113      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.1930      1.00000
      2      -7.3922      1.00000
      3      -5.9743      1.00000
      4      -4.1325      1.00000
      5      -1.8360      1.00000
      6       0.9702      1.00000
      7       3.8786     -0.00087
      8       6.1143     -0.00000
      9       6.6363     -0.00000
     10       7.3252     -0.00000
     11       7.3561     -0.00000
     12       7.5395     -0.00000
     13       7.5482     -0.00000
     14       8.4708     -0.00000
     15       8.8366      0.00000
     16      10.0312      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8361      1.00000
      2      -4.0290      1.00000
      3      -2.6243      1.00000
      4      -0.8035      1.00000
      5       0.1585      1.00000
      6       0.7892      1.00000
      7       1.6848      1.00000
      8       2.6352      1.00000
      9       4.1611     -0.00000
     10       4.3635     -0.00000
     11       5.0696     -0.00000
     12       5.7967     -0.00000
     13       6.5981     -0.00000
     14       7.3611     -0.00000
     15       7.4802     -0.00000
     16       8.8508      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8361      1.00000
      2      -4.0290      1.00000
      3      -2.6243      1.00000
      4      -0.8035      1.00000
      5       0.1585      1.00000
      6       0.7892      1.00000
      7       1.6848      1.00000
      8       2.6352      1.00000
      9       4.1611     -0.00000
     10       4.3635     -0.00000
     11       5.0696     -0.00000
     12       5.7967     -0.00000
     13       6.5981     -0.00000
     14       7.3611     -0.00000
     15       7.4802     -0.00000
     16       8.8422      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8361      1.00000
      2      -4.0290      1.00000
      3      -2.6243      1.00000
      4      -0.8035      1.00000
      5       0.1585      1.00000
      6       0.7892      1.00000
      7       1.6848      1.00000
      8       2.6352      1.00000
      9       4.1611     -0.00000
     10       4.3635     -0.00000
     11       5.0696     -0.00000
     12       5.7967     -0.00000
     13       6.5981     -0.00000
     14       7.3611     -0.00000
     15       7.4802     -0.00000
     16       8.8455      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8361      1.00000
      2      -4.0290      1.00000
      3      -2.6243      1.00000
      4      -0.8035      1.00000
      5       0.1585      1.00000
      6       0.7892      1.00000
      7       1.6848      1.00000
      8       2.6352      1.00000
      9       4.1611     -0.00000
     10       4.3635     -0.00000
     11       5.0696     -0.00000
     12       5.7967     -0.00000
     13       6.5981     -0.00000
     14       7.3611     -0.00000
     15       7.4802     -0.00000
     16       8.8733      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8361      1.00000
      2      -4.0290      1.00000
      3      -2.6243      1.00000
      4      -0.8035      1.00000
      5       0.1585      1.00000
      6       0.7892      1.00000
      7       1.6848      1.00000
      8       2.6352      1.00000
      9       4.1611     -0.00000
     10       4.3635     -0.00000
     11       5.0696     -0.00000
     12       5.7967     -0.00000
     13       6.5981     -0.00000
     14       7.3611     -0.00000
     15       7.4802     -0.00000
     16       8.8426      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8361      1.00000
      2      -4.0290      1.00000
      3      -2.6243      1.00000
      4      -0.8035      1.00000
      5       0.1585      1.00000
      6       0.7892      1.00000
      7       1.6848      1.00000
      8       2.6352      1.00000
      9       4.1611     -0.00000
     10       4.3635     -0.00000
     11       5.0696     -0.00000
     12       5.7967     -0.00000
     13       6.5981     -0.00000
     14       7.3611     -0.00000
     15       7.4802     -0.00000
     16       8.8564      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6310      1.00000
      2      -0.6274      1.00000
      3      -0.6079      1.00000
      4       0.1070      1.00000
      5       0.1472      1.00000
      6       0.1517      1.00000
      7       1.2010      1.00000
      8       1.2087      1.00000
      9       1.8545      1.00000
     10       2.7570      1.00007
     11       4.1677     -0.00000
     12       4.1703     -0.00000
     13       5.9005     -0.00000
     14       5.9119     -0.00000
     15       5.9300     -0.00000
     16       8.0668     -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  23.485  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010   0.000   5.469   0.000  -0.000  15.766  -0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000  -0.000  15.758
 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  23.485   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469   0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000   0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010   0.000   5.469   0.000  -0.000  15.766   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
117.593 -62.794  -0.000  -0.209  -0.000   0.000  -0.002   0.000
-62.794  33.532   0.000   0.103   0.000  -0.000   0.003  -0.000
 -0.000   0.000   2.089  -0.000   0.000  -0.324   0.000  -0.000
 -0.209   0.103  -0.000   1.609  -0.000   0.000  -0.248   0.000
 -0.000   0.000   0.000  -0.000   2.089   0.000  -0.000  -0.324
  0.000  -0.000  -0.324   0.000   0.000   0.050  -0.000  -0.000
 -0.002   0.003   0.000  -0.248  -0.000  -0.000   0.038   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     33.3512: real time     33.5901
    FORNL :  cpu time      0.3806: real time      0.3854
    FORCOR:  cpu time      1.9692: real time      1.9799
    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
 -----------------------------------------------------------------------------------------------
   0.163E-04 0.484E-05 0.177E+03   0.397E-13 0.241E-13 -.177E+03   -.231E-04 -.604E-05 -.979E+00
   0.278E-04 -.895E-05 0.873E+02   -.162E-14 -.153E-16 -.881E+02   -.233E-04 0.906E-05 0.834E+00
   0.284E-05 -.602E-06 -.321E+00   -.125E-12 -.659E-13 0.294E+00   -.763E-05 0.295E-05 0.322E-01
   0.300E-06 -.117E-04 -.874E+02   0.120E-12 0.718E-13 0.882E+02   0.817E-05 0.144E-04 -.857E+00
   0.576E-04 -.229E-04 -.177E+03   -.427E-13 -.268E-13 0.176E+03   -.676E-04 0.302E-04 0.947E+00
 -----------------------------------------------------------------------------------------------
   0.110E-03 -.419E-04 0.204E-02   -.971E-14 0.313E-14 0.000E+00   -.113E-03 0.506E-04 -.224E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000005     -0.000003      0.009633
      0.00000      0.00000      2.36785         0.000007     -0.000002      0.005512
      1.42873      0.82488      4.75033        -0.000004     -0.000000      0.007739
      2.85746      1.64976      7.14136         0.000010      0.000000      0.000326
      0.00000      0.00000      9.51817        -0.000007      0.000005     -0.023210
 -----------------------------------------------------------------------------------
    total drift:                               -0.000006      0.000010     -0.021385


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.15386344 eV

  energy  without entropy=      -14.15268941  energy(sigma->0) =      -14.15347210
 
 d Force = 0.2801626E-03[-0.521E-03, 0.108E-02]  d Energy = 0.4070885E-03-0.127E-03
 d Force = 0.7482897E+01[ 0.746E+01, 0.751E+01]  d Ewald  = 0.7482899E+01-0.171E-05


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


    POTLOK:  cpu time      1.9689: real time      1.9798


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.304E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  26.7730
 eigenvalue spectrum of G is 26.7730


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


    WAVPRE:  cpu time      0.0061: real time      0.0568
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0341: real time      0.0342
    POTLOK:  cpu time      1.9698: real time      1.9810
    EDDIAG:  cpu time     40.5551: real time     40.8814
    CHARGE:  cpu time      0.1155: real time      0.1166
 writing wavefunctions
     LOOP+:  cpu time    758.3646: real time    765.0270


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


    POTLOK:  cpu time      0.7252: real time      0.7306
    SETDIJ:  cpu time      1.2244: real time      1.2297
    TRIAL :  cpu time     40.4464: real time     40.7713
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1165: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time     42.5165: real time     42.8542

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1294978E-01  (-0.6451980E-02)
 number of electron      15.0000000 magnetization      -0.0000270
 augmentation part       -0.0042894 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.98258608
  -Hartree energ DENC   =      -665.41587317
  -exchange      EXHF   =        33.16667356
  -V(xc)+E(xc)   XCENC  =       -83.61222575
  PAW double counting   =    103785.04363644  -103684.08862086
  entropy T*S    EENTRO =        -0.00152481
  eigenvalues    EBANDS =       -35.79710923
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14090583 eV

  energy without entropy =      -14.13938102  energy(sigma->0) =      -14.14039756
  exchange ACFDT corr.  =        -0.00322371  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7246: real time      0.7300
    SETDIJ:  cpu time      1.2275: real time      1.2325
    TRIAL :  cpu time     40.4057: real time     40.7297
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1164: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time     42.4759: real time     42.8114

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4539281E-02  (-0.4451252E-02)
 number of electron      15.0000000 magnetization      -0.0000273
 augmentation part       -0.0042529 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.98258608
  -Hartree energ DENC   =      -666.66921745
  -exchange      EXHF   =        33.17243884
  -V(xc)+E(xc)   XCENC  =       -83.61009121
  PAW double counting   =    103798.88731650  -103697.93240637
  entropy T*S    EENTRO =        -0.00161962
  eigenvalues    EBANDS =       -34.55593095
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14544511 eV

  energy without entropy =      -14.14382549  energy(sigma->0) =      -14.14490524
  exchange ACFDT corr.  =        -0.00333961  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7287
    SETDIJ:  cpu time      1.2258: real time      1.2308
    TRIAL :  cpu time     40.6139: real time     40.9380
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1162: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time     42.6808: real time     43.0167

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3392984E-02  (-0.2866804E-02)
 number of electron      15.0000000 magnetization      -0.0000264
 augmentation part       -0.0042079 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.98258608
  -Hartree energ DENC   =      -667.34478762
  -exchange      EXHF   =        33.17695316
  -V(xc)+E(xc)   XCENC  =       -83.60843353
  PAW double counting   =    103821.64955740  -103720.69472629
  entropy T*S    EENTRO =        -0.00159751
  eigenvalues    EBANDS =       -33.88975192
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14883809 eV

  energy without entropy =      -14.14724059  energy(sigma->0) =      -14.14830559
  exchange ACFDT corr.  =        -0.00340297  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7232: real time      0.7287
    SETDIJ:  cpu time      1.2275: real time      1.2327
    TRIAL :  cpu time     40.4587: real time     40.7820
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1160: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time     42.5270: real time     42.8620

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2243799E-02  (-0.1649588E-02)
 number of electron      15.0000000 magnetization      -0.0000244
 augmentation part       -0.0041637 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.98258608
  -Hartree energ DENC   =      -667.14157173
  -exchange      EXHF   =        33.17825535
  -V(xc)+E(xc)   XCENC  =       -83.60799295
  PAW double counting   =    103851.07000105  -103750.11510066
  entropy T*S    EENTRO =        -0.00154793
  eigenvalues    EBANDS =       -34.09704578
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15108189 eV

  energy without entropy =      -14.14953397  energy(sigma->0) =      -14.15056592
  exchange ACFDT corr.  =        -0.00338399  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7242: real time      0.7296
    SETDIJ:  cpu time      1.2457: real time      1.2508
    TRIAL :  cpu time     40.5851: real time     40.9088
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1155: real time      0.1167
    --------------------------------------------
      LOOP:  cpu time     42.6722: real time     43.0076

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1169744E-02  (-0.8297872E-03)
 number of electron      15.0000000 magnetization      -0.0000220
 augmentation part       -0.0041235 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.98258608
  -Hartree energ DENC   =      -666.79922577
  -exchange      EXHF   =        33.17804045
  -V(xc)+E(xc)   XCENC  =       -83.60810493
  PAW double counting   =    103886.67263106  -103785.71769097
  entropy T*S    EENTRO =        -0.00153212
  eigenvalues    EBANDS =       -34.44032389
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15225164 eV

  energy without entropy =      -14.15071952  energy(sigma->0) =      -14.15174093
  exchange ACFDT corr.  =        -0.00334803  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7235: real time      0.7289
    SETDIJ:  cpu time      1.2493: real time      1.2544
    TRIAL :  cpu time     40.5208: real time     40.8426
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1162: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time     42.6115: real time     42.9450

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6647277E-03  (-0.5157669E-03)
 number of electron      15.0000000 magnetization      -0.0000198
 augmentation part       -0.0040884 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.98258608
  -Hartree energ DENC   =      -666.78273226
  -exchange      EXHF   =        33.17777368
  -V(xc)+E(xc)   XCENC  =       -83.60820239
  PAW double counting   =    103927.23151463  -103826.27650374
  entropy T*S    EENTRO =        -0.00153554
  eigenvalues    EBANDS =       -34.45720449
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15291636 eV

  energy without entropy =      -14.15138083  energy(sigma->0) =      -14.15240452
  exchange ACFDT corr.  =        -0.00333795  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7232: real time      0.7286
    SETDIJ:  cpu time      1.2491: real time      1.2543
    TRIAL :  cpu time     40.6057: real time     40.9303
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1161: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time     42.6957: real time     43.0320

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3811368E-03  (-0.2698419E-03)
 number of electron      15.0000000 magnetization      -0.0000181
 augmentation part       -0.0040587 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.98258608
  -Hartree energ DENC   =      -666.93028182
  -exchange      EXHF   =        33.17757127
  -V(xc)+E(xc)   XCENC  =       -83.60826245
  PAW double counting   =    103969.85968075  -103868.90463476
  entropy T*S    EENTRO =        -0.00152650
  eigenvalues    EBANDS =       -34.30980529
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15329750 eV

  energy without entropy =      -14.15177100  energy(sigma->0) =      -14.15278867
  exchange ACFDT corr.  =        -0.00334198  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7240: real time      0.7294
    SETDIJ:  cpu time      1.2480: real time      1.2531
    TRIAL :  cpu time     40.5949: real time     40.9191
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1163: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time     42.6849: real time     43.0208

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2071606E-03  (-0.1690197E-03)
 number of electron      15.0000000 magnetization      -0.0000170
 augmentation part       -0.0040341 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.98258608
  -Hartree energ DENC   =      -666.96497104
  -exchange      EXHF   =        33.17720430
  -V(xc)+E(xc)   XCENC  =       -83.60839893
  PAW double counting   =    104011.35559463  -103910.40052690
  entropy T*S    EENTRO =        -0.00150436
  eigenvalues    EBANDS =       -34.27485054
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15350466 eV

  energy without entropy =      -14.15200030  energy(sigma->0) =      -14.15300321
  exchange ACFDT corr.  =        -0.00333655  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7244: real time      0.7298
    SETDIJ:  cpu time      1.2499: real time      1.2551
    TRIAL :  cpu time     40.4222: real time     40.7470
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1161: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time     42.5143: real time     42.8508

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1383070E-03  (-0.1011462E-03)
 number of electron      15.0000000 magnetization      -0.0000163
 augmentation part       -0.0040126 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.98258608
  -Hartree energ DENC   =      -666.87658610
  -exchange      EXHF   =        33.17679958
  -V(xc)+E(xc)   XCENC  =       -83.60856695
  PAW double counting   =    104050.57596810  -103949.62093011
  entropy T*S    EENTRO =        -0.00148713
  eigenvalues    EBANDS =       -34.36279346
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15364297 eV

  energy without entropy =      -14.15215584  energy(sigma->0) =      -14.15314726
  exchange ACFDT corr.  =        -0.00332091  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7230: real time      0.7283
    SETDIJ:  cpu time      1.2501: real time      1.2552
    TRIAL :  cpu time     40.9775: real time     41.3045
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1163: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time     43.0686: real time     43.4072

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7806713E-04  (-0.5586084E-04)
 number of electron      15.0000000 magnetization      -0.0000158
 augmentation part       -0.0039931 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.98258608
  -Hartree energ DENC   =      -666.81131217
  -exchange      EXHF   =        33.17665130
  -V(xc)+E(xc)   XCENC  =       -83.60864091
  PAW double counting   =    104089.24898413  -103988.29398669
  entropy T*S    EENTRO =        -0.00148194
  eigenvalues    EBANDS =       -34.42789989
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15372104 eV

  energy without entropy =      -14.15223909  energy(sigma->0) =      -14.15322705
  exchange ACFDT corr.  =        -0.00330828  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7243: real time      0.7296
    SETDIJ:  cpu time      1.2439: real time      1.2489
    TRIAL :  cpu time     40.3492: real time     40.6721
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1163: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time     42.4354: real time     42.7697

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4481155E-04  (-0.2944268E-04)
 number of electron      15.0000000 magnetization      -0.0000154
 augmentation part       -0.0039761 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.98258608
  -Hartree energ DENC   =      -666.83149197
  -exchange      EXHF   =        33.17680248
  -V(xc)+E(xc)   XCENC  =       -83.60859407
  PAW double counting   =    104127.60713026  -104026.65215365
  entropy T*S    EENTRO =        -0.00148099
  eigenvalues    EBANDS =       -34.40794728
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15376585 eV

  energy without entropy =      -14.15228485  energy(sigma->0) =      -14.15327218
  exchange ACFDT corr.  =        -0.00330415  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7241: real time      0.7296
    SETDIJ:  cpu time      1.2505: real time      1.2556
    TRIAL :  cpu time     41.0700: real time     41.3968
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.1162: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time     43.1624: real time     43.5008

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2274988E-04  (-0.1433327E-04)
 number of electron      15.0000000 magnetization      -0.0000149
 augmentation part       -0.0039621 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.98258608
  -Hartree energ DENC   =      -666.88109825
  -exchange      EXHF   =        33.17702425
  -V(xc)+E(xc)   XCENC  =       -83.60851275
  PAW double counting   =    104163.21215866  -104062.25720528
  entropy T*S    EENTRO =        -0.00147611
  eigenvalues    EBANDS =       -34.35864456
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15378860 eV

  energy without entropy =      -14.15231248  energy(sigma->0) =      -14.15329656
  exchange ACFDT corr.  =        -0.00330312  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(  13)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7292
    SETDIJ:  cpu time      1.2481: real time      1.2533
    TRIAL :  cpu time     40.5271: real time     40.8528
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1163: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time     42.6169: real time     42.9545

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1115236E-04  (-0.8324808E-05)
 number of electron      15.0000000 magnetization      -0.0000143
 augmentation part       -0.0039511 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.98258608
  -Hartree energ DENC   =      -666.89809689
  -exchange      EXHF   =        33.17711879
  -V(xc)+E(xc)   XCENC  =       -83.60847782
  PAW double counting   =    104193.47233864  -104092.51741635
  entropy T*S    EENTRO =        -0.00146732
  eigenvalues    EBANDS =       -34.34176033
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15379975 eV

  energy without entropy =      -14.15233243  energy(sigma->0) =      -14.15331064
  exchange ACFDT corr.  =        -0.00329939  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(  14)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7291
    SETDIJ:  cpu time      1.2476: real time      1.2528
    TRIAL :  cpu time     40.3423: real time     40.6600
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.3894: real time     40.7132
    CHARGE:  cpu time      0.1162: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time     82.8210: real time     83.4743

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6749789E-05  (-0.4757470E-05)
 number of electron      15.0000000 magnetization      -0.0000138
 augmentation part       -0.0039426 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.98258608
  -Hartree energ DENC   =      -666.88228505
  -exchange      EXHF   =        33.17702393
  -V(xc)+E(xc)   XCENC  =       -83.60849208
  PAW double counting   =    104217.96642596  -104117.01151663
  entropy T*S    EENTRO =        -0.00145891
  eigenvalues    EBANDS =       -34.35752651
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15380650 eV

  energy without entropy =      -14.15234759  energy(sigma->0) =      -14.15332020
  exchange ACFDT corr.  =        -0.00329295  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0409


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7608       2 -69.8484       3 -69.5700       4 -69.8595       5 -69.7732
 
 
 
 E-fermi :   3.3722     XC(G=0):  -5.1362     alpha+bet : -8.9779

 Fermi energy:         3.3721828515

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7219      1.00000
      2      -9.9237      1.00000
      3      -8.5054      1.00000
      4      -6.6876      1.00000
      5      -4.3963      1.00000
      6      -1.5476      1.00000
      7       1.5002      1.00000
      8       4.5482     -0.00000
      9       5.3436     -0.00000
     10       7.8905     -0.00000
     11       7.9252     -0.00000
     12      11.8712      0.00000
     13      12.1317      0.00000
     14      16.2157      0.00000
     15      16.2254      0.00000
     16      16.2379      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8877      1.00000
      2      -9.0871      1.00000
      3      -7.6666      1.00000
      4      -5.8377      1.00000
      5      -3.5347      1.00000
      6      -0.7009      1.00000
      7       2.3495      1.00000
      8       5.2696     -0.00000
      9       6.0381     -0.00000
     10       8.4639     -0.00000
     11       8.5811     -0.00000
     12       9.8339      0.00000
     13      10.3424      0.00000
     14      11.4675      0.00000
     15      12.4726      0.00000
     16      12.7693      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8877      1.00000
      2      -9.0871      1.00000
      3      -7.6666      1.00000
      4      -5.8377      1.00000
      5      -3.5347      1.00000
      6      -0.7009      1.00000
      7       2.3495      1.00000
      8       5.2696     -0.00000
      9       6.0381     -0.00000
     10       8.4639     -0.00000
     11       8.5811     -0.00000
     12       9.8339      0.00000
     13      10.3424      0.00000
     14      11.4675      0.00000
     15      12.4728      0.00000
     16      12.7707      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8877      1.00000
      2      -9.0871      1.00000
      3      -7.6666      1.00000
      4      -5.8377      1.00000
      5      -3.5347      1.00000
      6      -0.7009      1.00000
      7       2.3495      1.00000
      8       5.2696     -0.00000
      9       6.0381     -0.00000
     10       8.4639     -0.00000
     11       8.5811     -0.00000
     12       9.8339      0.00000
     13      10.3424      0.00000
     14      11.4675      0.00000
     15      12.4728      0.00000
     16      12.7712      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3810      1.00000
      2      -6.5713      1.00000
      3      -5.1478      1.00000
      4      -3.2923      1.00000
      5      -1.0008      1.00000
      6       1.6575      1.00000
      7       2.6653      1.00000
      8       3.5977     -0.03362
      9       4.8468     -0.00000
     10       5.0633     -0.00000
     11       6.6009     -0.00000
     12       7.5824     -0.00000
     13       8.1467     -0.00000
     14       8.6438     -0.00000
     15      10.4888      0.00000
     16      10.7722      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3810      1.00000
      2      -6.5713      1.00000
      3      -5.1478      1.00000
      4      -3.2923      1.00000
      5      -1.0008      1.00000
      6       1.6575      1.00000
      7       2.6653      1.00000
      8       3.5977     -0.03362
      9       4.8468     -0.00000
     10       5.0633     -0.00000
     11       6.6009     -0.00000
     12       7.5824     -0.00000
     13       8.1467     -0.00000
     14       8.6438     -0.00000
     15      10.4888      0.00000
     16      10.7716      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3810      1.00000
      2      -6.5713      1.00000
      3      -5.1478      1.00000
      4      -3.2923      1.00000
      5      -1.0008      1.00000
      6       1.6575      1.00000
      7       2.6653      1.00000
      8       3.5977     -0.03362
      9       4.8468     -0.00000
     10       5.0633     -0.00000
     11       6.6009     -0.00000
     12       7.5824     -0.00000
     13       8.1467     -0.00000
     14       8.6438     -0.00000
     15      10.4889      0.00000
     16      10.7730      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.1928      1.00000
      2      -3.1863      1.00000
      3      -2.3831      1.00000
      4      -2.3540      1.00000
      5      -1.1989      1.00000
      6      -0.8127      1.00000
      7       0.7263      1.00000
      8       1.4474      1.00000
      9       3.2850      0.83393
     10       3.4402      0.23484
     11       5.7256     -0.00000
     12       6.0472     -0.00000
     13       8.2809     -0.00000
     14       8.8095     -0.00000
     15      10.4398      0.00000
     16      10.5626      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1928      1.00000
      2      -3.1863      1.00000
      3      -2.3831      1.00000
      4      -2.3540      1.00000
      5      -1.1989      1.00000
      6      -0.8127      1.00000
      7       0.7263      1.00000
      8       1.4474      1.00000
      9       3.2850      0.83393
     10       3.4402      0.23481
     11       5.7256     -0.00000
     12       6.0472     -0.00000
     13       8.2809     -0.00000
     14       8.8095     -0.00000
     15      10.4398      0.00000
     16      10.5626      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1928      1.00000
      2      -3.1863      1.00000
      3      -2.3831      1.00000
      4      -2.3540      1.00000
      5      -1.1989      1.00000
      6      -0.8127      1.00000
      7       0.7263      1.00000
      8       1.4474      1.00000
      9       3.2850      0.83397
     10       3.4402      0.23479
     11       5.7256     -0.00000
     12       6.0472     -0.00000
     13       8.2809     -0.00000
     14       8.8095     -0.00000
     15      10.4398      0.00000
     16      10.5626      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2170      1.00000
      2      -7.4116      1.00000
      3      -5.9881      1.00000
      4      -4.1375      1.00000
      5      -1.8284      1.00000
      6       0.9677      1.00000
      7       3.8878     -0.00082
      8       6.1070     -0.00000
      9       6.6194     -0.00000
     10       7.3158     -0.00000
     11       7.3455     -0.00000
     12       7.5319     -0.00000
     13       7.5498     -0.00000
     14       8.4575     -0.00000
     15       8.8255     -0.00000
     16      10.0463      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2170      1.00000
      2      -7.4116      1.00000
      3      -5.9881      1.00000
      4      -4.1375      1.00000
      5      -1.8284      1.00000
      6       0.9677      1.00000
      7       3.8878     -0.00082
      8       6.1070     -0.00000
      9       6.6194     -0.00000
     10       7.3158     -0.00000
     11       7.3455     -0.00000
     12       7.5319     -0.00000
     13       7.5498     -0.00000
     14       8.4575     -0.00000
     15       8.8255     -0.00000
     16      10.0412      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2170      1.00000
      2      -7.4116      1.00000
      3      -5.9881      1.00000
      4      -4.1375      1.00000
      5      -1.8284      1.00000
      6       0.9677      1.00000
      7       3.8878     -0.00082
      8       6.1070     -0.00000
      9       6.6194     -0.00000
     10       7.3158     -0.00000
     11       7.3455     -0.00000
     12       7.5319     -0.00000
     13       7.5498     -0.00000
     14       8.4575     -0.00000
     15       8.8255     -0.00000
     16      10.0360      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8602      1.00000
      2      -4.0486      1.00000
      3      -2.6384      1.00000
      4      -0.8096      1.00000
      5       0.1352      1.00000
      6       0.7753      1.00000
      7       1.6831      1.00000
      8       2.6256      1.00000
      9       4.1551     -0.00000
     10       4.3588     -0.00000
     11       5.0506     -0.00000
     12       5.7849     -0.00000
     13       6.5985     -0.00000
     14       7.3695     -0.00000
     15       7.4758     -0.00000
     16       8.8540      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8602      1.00000
      2      -4.0486      1.00000
      3      -2.6384      1.00000
      4      -0.8096      1.00000
      5       0.1352      1.00000
      6       0.7753      1.00000
      7       1.6831      1.00000
      8       2.6256      1.00000
      9       4.1551     -0.00000
     10       4.3588     -0.00000
     11       5.0506     -0.00000
     12       5.7849     -0.00000
     13       6.5985     -0.00000
     14       7.3695     -0.00000
     15       7.4758     -0.00000
     16       8.8536      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8602      1.00000
      2      -4.0486      1.00000
      3      -2.6384      1.00000
      4      -0.8096      1.00000
      5       0.1352      1.00000
      6       0.7753      1.00000
      7       1.6831      1.00000
      8       2.6256      1.00000
      9       4.1551     -0.00000
     10       4.3588     -0.00000
     11       5.0506     -0.00000
     12       5.7849     -0.00000
     13       6.5985     -0.00000
     14       7.3695     -0.00000
     15       7.4758     -0.00000
     16       8.9145      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8602      1.00000
      2      -4.0486      1.00000
      3      -2.6384      1.00000
      4      -0.8096      1.00000
      5       0.1352      1.00000
      6       0.7753      1.00000
      7       1.6831      1.00000
      8       2.6256      1.00000
      9       4.1551     -0.00000
     10       4.3588     -0.00000
     11       5.0506     -0.00000
     12       5.7849     -0.00000
     13       6.5985     -0.00000
     14       7.3695     -0.00000
     15       7.4758     -0.00000
     16       8.8413      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8602      1.00000
      2      -4.0486      1.00000
      3      -2.6384      1.00000
      4      -0.8096      1.00000
      5       0.1352      1.00000
      6       0.7753      1.00000
      7       1.6831      1.00000
      8       2.6256      1.00000
      9       4.1551     -0.00000
     10       4.3588     -0.00000
     11       5.0506     -0.00000
     12       5.7849     -0.00000
     13       6.5985     -0.00000
     14       7.3695     -0.00000
     15       7.4758     -0.00000
     16       8.9184      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8602      1.00000
      2      -4.0486      1.00000
      3      -2.6384      1.00000
      4      -0.8096      1.00000
      5       0.1352      1.00000
      6       0.7753      1.00000
      7       1.6831      1.00000
      8       2.6256      1.00000
      9       4.1551     -0.00000
     10       4.3588     -0.00000
     11       5.0506     -0.00000
     12       5.7849     -0.00000
     13       6.5985     -0.00000
     14       7.3695     -0.00000
     15       7.4758     -0.00000
     16       8.9344      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6553      1.00000
      2      -0.6512      1.00000
      3      -0.6315      1.00000
      4       0.0875      1.00000
      5       0.1270      1.00000
      6       0.1330      1.00000
      7       1.1836      1.00000
      8       1.1939      1.00000
      9       1.8444      1.00000
     10       2.7515      1.00005
     11       4.1655     -0.00000
     12       4.1670     -0.00000
     13       5.9071     -0.00000
     14       5.9219     -0.00000
     15       5.9377     -0.00000
     16       8.0670     -0.00000
 Fermi energy:         3.3721828515

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7219      1.00000
      2      -9.9237      1.00000
      3      -8.5054      1.00000
      4      -6.6876      1.00000
      5      -4.3963      1.00000
      6      -1.5476      1.00000
      7       1.5002      1.00000
      8       4.5482     -0.00000
      9       5.3436     -0.00000
     10       7.8905     -0.00000
     11       7.9252     -0.00000
     12      11.8712      0.00000
     13      12.1317      0.00000
     14      16.2154      0.00000
     15      16.2226      0.00000
     16      16.2387      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8877      1.00000
      2      -9.0871      1.00000
      3      -7.6666      1.00000
      4      -5.8376      1.00000
      5      -3.5347      1.00000
      6      -0.7009      1.00000
      7       2.3495      1.00000
      8       5.2696     -0.00000
      9       6.0381     -0.00000
     10       8.4639     -0.00000
     11       8.5811     -0.00000
     12       9.8339      0.00000
     13      10.3424      0.00000
     14      11.4675      0.00000
     15      12.4728      0.00000
     16      12.7717      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8877      1.00000
      2      -9.0871      1.00000
      3      -7.6666      1.00000
      4      -5.8376      1.00000
      5      -3.5347      1.00000
      6      -0.7009      1.00000
      7       2.3495      1.00000
      8       5.2696     -0.00000
      9       6.0381     -0.00000
     10       8.4639     -0.00000
     11       8.5811     -0.00000
     12       9.8339      0.00000
     13      10.3424      0.00000
     14      11.4675      0.00000
     15      12.4726      0.00000
     16      12.7703      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8877      1.00000
      2      -9.0871      1.00000
      3      -7.6666      1.00000
      4      -5.8376      1.00000
      5      -3.5347      1.00000
      6      -0.7009      1.00000
      7       2.3495      1.00000
      8       5.2696     -0.00000
      9       6.0381     -0.00000
     10       8.4639     -0.00000
     11       8.5811     -0.00000
     12       9.8339      0.00000
     13      10.3424      0.00000
     14      11.4675      0.00000
     15      12.4728      0.00000
     16      12.7692      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3810      1.00000
      2      -6.5713      1.00000
      3      -5.1478      1.00000
      4      -3.2923      1.00000
      5      -1.0008      1.00000
      6       1.6575      1.00000
      7       2.6653      1.00000
      8       3.5977     -0.03361
      9       4.8468     -0.00000
     10       5.0633     -0.00000
     11       6.6009     -0.00000
     12       7.5824     -0.00000
     13       8.1467     -0.00000
     14       8.6438     -0.00000
     15      10.4888      0.00000
     16      10.7726      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3810      1.00000
      2      -6.5713      1.00000
      3      -5.1478      1.00000
      4      -3.2923      1.00000
      5      -1.0008      1.00000
      6       1.6575      1.00000
      7       2.6653      1.00000
      8       3.5977     -0.03361
      9       4.8468     -0.00000
     10       5.0633     -0.00000
     11       6.6009     -0.00000
     12       7.5824     -0.00000
     13       8.1467     -0.00000
     14       8.6438     -0.00000
     15      10.4888      0.00000
     16      10.7715      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3810      1.00000
      2      -6.5713      1.00000
      3      -5.1478      1.00000
      4      -3.2923      1.00000
      5      -1.0008      1.00000
      6       1.6575      1.00000
      7       2.6653      1.00000
      8       3.5977     -0.03361
      9       4.8468     -0.00000
     10       5.0633     -0.00000
     11       6.6009     -0.00000
     12       7.5824     -0.00000
     13       8.1467     -0.00000
     14       8.6438     -0.00000
     15      10.4888      0.00000
     16      10.7719      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.1928      1.00000
      2      -3.1864      1.00000
      3      -2.3831      1.00000
      4      -2.3540      1.00000
      5      -1.1989      1.00000
      6      -0.8128      1.00000
      7       0.7263      1.00000
      8       1.4474      1.00000
      9       3.2850      0.83402
     10       3.4402      0.23491
     11       5.7256     -0.00000
     12       6.0472     -0.00000
     13       8.2809     -0.00000
     14       8.8095     -0.00000
     15      10.4398      0.00000
     16      10.5626      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1928      1.00000
      2      -3.1864      1.00000
      3      -2.3831      1.00000
      4      -2.3540      1.00000
      5      -1.1989      1.00000
      6      -0.8128      1.00000
      7       0.7263      1.00000
      8       1.4474      1.00000
      9       3.2850      0.83399
     10       3.4402      0.23492
     11       5.7256     -0.00000
     12       6.0472     -0.00000
     13       8.2809     -0.00000
     14       8.8095     -0.00000
     15      10.4398      0.00000
     16      10.5626      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1928      1.00000
      2      -3.1864      1.00000
      3      -2.3831      1.00000
      4      -2.3540      1.00000
      5      -1.1989      1.00000
      6      -0.8128      1.00000
      7       0.7263      1.00000
      8       1.4474      1.00000
      9       3.2850      0.83399
     10       3.4402      0.23492
     11       5.7256     -0.00000
     12       6.0472     -0.00000
     13       8.2809     -0.00000
     14       8.8095     -0.00000
     15      10.4398      0.00000
     16      10.5626      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2170      1.00000
      2      -7.4116      1.00000
      3      -5.9881      1.00000
      4      -4.1375      1.00000
      5      -1.8284      1.00000
      6       0.9677      1.00000
      7       3.8878     -0.00082
      8       6.1070     -0.00000
      9       6.6193     -0.00000
     10       7.3158     -0.00000
     11       7.3455     -0.00000
     12       7.5319     -0.00000
     13       7.5498     -0.00000
     14       8.4575     -0.00000
     15       8.8255     -0.00000
     16      10.0219      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2170      1.00000
      2      -7.4116      1.00000
      3      -5.9881      1.00000
      4      -4.1375      1.00000
      5      -1.8284      1.00000
      6       0.9677      1.00000
      7       3.8878     -0.00082
      8       6.1070     -0.00000
      9       6.6193     -0.00000
     10       7.3158     -0.00000
     11       7.3455     -0.00000
     12       7.5319     -0.00000
     13       7.5498     -0.00000
     14       8.4575     -0.00000
     15       8.8255     -0.00000
     16      10.0207      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2170      1.00000
      2      -7.4116      1.00000
      3      -5.9881      1.00000
      4      -4.1375      1.00000
      5      -1.8284      1.00000
      6       0.9677      1.00000
      7       3.8878     -0.00082
      8       6.1070     -0.00000
      9       6.6193     -0.00000
     10       7.3158     -0.00000
     11       7.3455     -0.00000
     12       7.5319     -0.00000
     13       7.5498     -0.00000
     14       8.4575     -0.00000
     15       8.8255     -0.00000
     16      10.0367      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8602      1.00000
      2      -4.0486      1.00000
      3      -2.6384      1.00000
      4      -0.8096      1.00000
      5       0.1352      1.00000
      6       0.7753      1.00000
      7       1.6831      1.00000
      8       2.6256      1.00000
      9       4.1551     -0.00000
     10       4.3588     -0.00000
     11       5.0506     -0.00000
     12       5.7849     -0.00000
     13       6.5985     -0.00000
     14       7.3695     -0.00000
     15       7.4758     -0.00000
     16       8.8490      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8602      1.00000
      2      -4.0486      1.00000
      3      -2.6384      1.00000
      4      -0.8096      1.00000
      5       0.1352      1.00000
      6       0.7753      1.00000
      7       1.6831      1.00000
      8       2.6256      1.00000
      9       4.1551     -0.00000
     10       4.3588     -0.00000
     11       5.0506     -0.00000
     12       5.7849     -0.00000
     13       6.5985     -0.00000
     14       7.3695     -0.00000
     15       7.4758     -0.00000
     16       8.8419      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8602      1.00000
      2      -4.0486      1.00000
      3      -2.6384      1.00000
      4      -0.8096      1.00000
      5       0.1352      1.00000
      6       0.7753      1.00000
      7       1.6831      1.00000
      8       2.6256      1.00000
      9       4.1551     -0.00000
     10       4.3588     -0.00000
     11       5.0506     -0.00000
     12       5.7849     -0.00000
     13       6.5985     -0.00000
     14       7.3695     -0.00000
     15       7.4758     -0.00000
     16       8.8459      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8602      1.00000
      2      -4.0486      1.00000
      3      -2.6384      1.00000
      4      -0.8096      1.00000
      5       0.1352      1.00000
      6       0.7753      1.00000
      7       1.6831      1.00000
      8       2.6256      1.00000
      9       4.1551     -0.00000
     10       4.3588     -0.00000
     11       5.0506     -0.00000
     12       5.7849     -0.00000
     13       6.5985     -0.00000
     14       7.3695     -0.00000
     15       7.4758     -0.00000
     16       8.8689      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8602      1.00000
      2      -4.0486      1.00000
      3      -2.6384      1.00000
      4      -0.8096      1.00000
      5       0.1352      1.00000
      6       0.7753      1.00000
      7       1.6831      1.00000
      8       2.6256      1.00000
      9       4.1551     -0.00000
     10       4.3588     -0.00000
     11       5.0506     -0.00000
     12       5.7849     -0.00000
     13       6.5985     -0.00000
     14       7.3695     -0.00000
     15       7.4758     -0.00000
     16       8.8428      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8602      1.00000
      2      -4.0486      1.00000
      3      -2.6384      1.00000
      4      -0.8096      1.00000
      5       0.1352      1.00000
      6       0.7753      1.00000
      7       1.6831      1.00000
      8       2.6256      1.00000
      9       4.1551     -0.00000
     10       4.3588     -0.00000
     11       5.0506     -0.00000
     12       5.7849     -0.00000
     13       6.5985     -0.00000
     14       7.3695     -0.00000
     15       7.4758     -0.00000
     16       8.8560      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6553      1.00000
      2      -0.6512      1.00000
      3      -0.6315      1.00000
      4       0.0874      1.00000
      5       0.1270      1.00000
      6       0.1330      1.00000
      7       1.1836      1.00000
      8       1.1939      1.00000
      9       1.8444      1.00000
     10       2.7515      1.00005
     11       4.1655     -0.00000
     12       4.1670     -0.00000
     13       5.9071     -0.00000
     14       5.9219     -0.00000
     15       5.9376     -0.00000
     16       8.0652     -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  23.485   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 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  23.485   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
117.598 -62.799   0.000  -0.193   0.000  -0.000  -0.005  -0.000
-62.799  33.536  -0.000   0.094  -0.000   0.000   0.004   0.000
  0.000  -0.000   2.090   0.000  -0.000  -0.324   0.000   0.000
 -0.193   0.094   0.000   1.620  -0.000   0.000  -0.249   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
 -0.005   0.004   0.000  -0.249   0.000  -0.000   0.038  -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     33.2423: real time     33.4779
    FORNL :  cpu time      0.3805: real time      0.3852
    FORCOR:  cpu time      1.9676: 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
 -----------------------------------------------------------------------------------------------
   -.505E-05 -.438E-05 0.178E+03   0.404E-13 0.254E-13 -.177E+03   0.938E-05 0.571E-05 -.101E+01
   -.146E-04 -.607E-06 0.875E+02   -.513E-14 0.458E-15 -.884E+02   0.924E-05 0.244E-05 0.842E+00
   -.380E-05 -.302E-05 -.451E+00   -.124E-12 -.690E-13 0.409E+00   0.761E-05 0.333E-05 0.555E-01
   -.185E-04 0.515E-05 -.877E+02   0.126E-12 0.707E-13 0.885E+02   0.147E-04 -.488E-05 -.848E+00
   -.590E-04 0.197E-04 -.178E+03   -.474E-13 -.244E-13 0.177E+03   0.711E-04 -.230E-04 0.980E+00
 -----------------------------------------------------------------------------------------------
   -.105E-03 0.186E-04 -.108E-01   -.971E-14 0.313E-14 0.000E+00   0.112E-03 -.164E-04 0.171E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000003      0.000001     -0.026381
      0.00000      0.00000      2.36083        -0.000007      0.000002      0.004696
      1.42873      0.82488      4.73709         0.000002      0.000000      0.010483
      2.85746      1.64976      7.12506        -0.000006      0.000000      0.009403
      0.00000      0.00000      9.49875         0.000009     -0.000003      0.001798
 -----------------------------------------------------------------------------------
    total drift:                                0.000011      0.000002      0.007294


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.15380650 eV

  energy  without entropy=      -14.15234759  energy(sigma->0) =      -14.15332020
 
 d Force =-0.2771780E-04[-0.360E-03, 0.304E-03]  d Energy =-0.5693852E-04 0.292E-04
 d Force =-0.4251734E+01[-0.426E+01,-0.424E+01]  d Ewald  =-0.4251735E+01 0.276E-06


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


    POTLOK:  cpu time      1.9691: real time      1.9797


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.108E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  19.2337
 eigenvalue spectrum of G is 19.2337


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


    WAVPRE:  cpu time      0.0061: real time      0.0584
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0343: real time      0.0345
    POTLOK:  cpu time      1.9667: real time      1.9780
    EDDIAG:  cpu time     40.4074: real time     40.7250
    CHARGE:  cpu time      0.1159: real time      0.1171
 writing wavefunctions
     LOOP+:  cpu time    717.8247: real time    723.6786


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


    POTLOK:  cpu time      0.7256: real time      0.7310
    SETDIJ:  cpu time      1.2494: real time      1.2546
    TRIAL :  cpu time     41.1090: real time     41.4380
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1163: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time     43.2045: real time     43.5461

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6004911E-03  (-0.3906007E-03)
 number of electron      15.0000000 magnetization      -0.0000107
 augmentation part       -0.0039827 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.07922261
  -Hartree energ DENC   =      -666.37733996
  -exchange      EXHF   =        33.17477422
  -V(xc)+E(xc)   XCENC  =       -83.60926070
  PAW double counting   =    104208.72475412  -104107.76960360
  entropy T*S    EENTRO =        -0.00133725
  eigenvalues    EBANDS =       -33.95574716
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15319926 eV

  energy without entropy =      -14.15186201  energy(sigma->0) =      -14.15275351
  exchange ACFDT corr.  =        -0.00324084  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7238: real time      0.7292
    SETDIJ:  cpu time      1.2470: real time      1.2522
    TRIAL :  cpu time     40.6300: real time     40.9568
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1158: real time      0.1169
    --------------------------------------------
      LOOP:  cpu time     42.7183: real time     43.0569

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2653979E-03  (-0.2464769E-03)
 number of electron      15.0000000 magnetization      -0.0000103
 augmentation part       -0.0039773 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.07922261
  -Hartree energ DENC   =      -666.02577847
  -exchange      EXHF   =        33.17331281
  -V(xc)+E(xc)   XCENC  =       -83.60980972
  PAW double counting   =    104210.44143271  -104109.48621676
  entropy T*S    EENTRO =        -0.00131369
  eigenvalues    EBANDS =       -34.30567484
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15346466 eV

  energy without entropy =      -14.15215097  energy(sigma->0) =      -14.15302676
  exchange ACFDT corr.  =        -0.00320895  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7245: real time      0.7300
    SETDIJ:  cpu time      1.2490: real time      1.2542
    TRIAL :  cpu time     40.5093: real time     40.8366
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1159: real time      0.1171
    --------------------------------------------
      LOOP:  cpu time     42.6007: real time     42.9399

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1793644E-03  (-0.1715135E-03)
 number of electron      15.0000000 magnetization      -0.0000099
 augmentation part       -0.0039732 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.07922261
  -Hartree energ DENC   =      -665.84518936
  -exchange      EXHF   =        33.17218575
  -V(xc)+E(xc)   XCENC  =       -83.61021946
  PAW double counting   =    104217.28154137  -104116.32628136
  entropy T*S    EENTRO =        -0.00132348
  eigenvalues    EBANDS =       -34.48497412
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15364402 eV

  energy without entropy =      -14.15232054  energy(sigma->0) =      -14.15320286
  exchange ACFDT corr.  =        -0.00319285  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7232: real time      0.7286
    SETDIJ:  cpu time      1.2477: real time      1.2530
    TRIAL :  cpu time     40.6418: real time     40.9696
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1162: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time     42.7306: real time     43.0703

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1267880E-03  (-0.8360549E-04)
 number of electron      15.0000000 magnetization      -0.0000098
 augmentation part       -0.0039721 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.07922261
  -Hartree energ DENC   =      -665.91989233
  -exchange      EXHF   =        33.17195314
  -V(xc)+E(xc)   XCENC  =       -83.61030066
  PAW double counting   =    104228.93724610  -104127.98202590
  entropy T*S    EENTRO =        -0.00133805
  eigenvalues    EBANDS =       -34.41003454
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15377081 eV

  energy without entropy =      -14.15243276  energy(sigma->0) =      -14.15332479
  exchange ACFDT corr.  =        -0.00320010  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7253: real time      0.7306
    SETDIJ:  cpu time      1.2288: real time      1.2339
    TRIAL :  cpu time     40.6651: real time     40.9913
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1161: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time     42.7369: real time     43.0748

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5213560E-04  (-0.3354620E-04)
 number of electron      15.0000000 magnetization      -0.0000097
 augmentation part       -0.0039720 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.07922261
  -Hartree energ DENC   =      -666.02726464
  -exchange      EXHF   =        33.17216260
  -V(xc)+E(xc)   XCENC  =       -83.61022878
  PAW double counting   =    104240.78287742  -104139.82773786
  entropy T*S    EENTRO =        -0.00134002
  eigenvalues    EBANDS =       -34.30290049
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15382294 eV

  energy without entropy =      -14.15248293  energy(sigma->0) =      -14.15337627
  exchange ACFDT corr.  =        -0.00321042  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7244: real time      0.7299
    SETDIJ:  cpu time      1.2362: real time      1.2414
    TRIAL :  cpu time     40.2921: real time     40.6184
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1163: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time     42.3706: real time     42.7087

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2435812E-04  (-0.1939607E-04)
 number of electron      15.0000000 magnetization      -0.0000096
 augmentation part       -0.0039711 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.07922261
  -Hartree energ DENC   =      -666.03305532
  -exchange      EXHF   =        33.17232034
  -V(xc)+E(xc)   XCENC  =       -83.61018447
  PAW double counting   =    104251.06101894  -104150.10591018
  entropy T*S    EENTRO =        -0.00133564
  eigenvalues    EBANDS =       -34.29730344
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15384730 eV

  energy without entropy =      -14.15251166  energy(sigma->0) =      -14.15340209
  exchange ACFDT corr.  =        -0.00321155  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7235: real time      0.7290
    SETDIJ:  cpu time      1.2348: real time      1.2399
    TRIAL :  cpu time     40.5432: real time     40.8694
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1164: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time     42.6195: real time     42.9576

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1247792E-04  (-0.8332930E-05)
 number of electron      15.0000000 magnetization      -0.0000093
 augmentation part       -0.0039686 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.07922261
  -Hartree energ DENC   =      -665.98830718
  -exchange      EXHF   =        33.17236898
  -V(xc)+E(xc)   XCENC  =       -83.61017869
  PAW double counting   =    104260.37207484  -104159.41695378
  entropy T*S    EENTRO =        -0.00133517
  eigenvalues    EBANDS =       -34.34213518
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15385978 eV

  energy without entropy =      -14.15252461  energy(sigma->0) =      -14.15341472
  exchange ACFDT corr.  =        -0.00320819  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7295
    SETDIJ:  cpu time      1.2441: real time      1.2492
    TRIAL :  cpu time     40.8469: real time     41.1702
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.5316: real time     40.8501
    CHARGE:  cpu time      0.1161: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time     83.4645: real time     84.1181

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5957307E-05  (-0.6509908E-05)
 number of electron      15.0000000 magnetization      -0.0000089
 augmentation part       -0.0039650 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.07922261
  -Hartree energ DENC   =      -665.97525883
  -exchange      EXHF   =        33.17249269
  -V(xc)+E(xc)   XCENC  =       -83.61016070
  PAW double counting   =    104270.01996831  -104169.06486806
  entropy T*S    EENTRO =        -0.00133901
  eigenvalues    EBANDS =       -34.35524552
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15386574 eV

  energy without entropy =      -14.15252672  energy(sigma->0) =      -14.15341940
  exchange ACFDT corr.  =        -0.00320776  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0122


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7564       2 -69.8510       3 -69.5763       4 -69.8623       5 -69.7720
 
 
 
 E-fermi :   3.3716     XC(G=0):  -5.1371     alpha+bet : -8.9779

 Fermi energy:         3.3716324263

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7214      1.00000
      2      -9.9217      1.00000
      3      -8.5044      1.00000
      4      -6.6879      1.00000
      5      -4.3995      1.00000
      6      -1.5486      1.00000
      7       1.4965      1.00000
      8       4.5450     -0.00000
      9       5.3434     -0.00000
     10       7.8908     -0.00000
     11       7.9231     -0.00000
     12      11.8708      0.00000
     13      12.1301      0.00000
     14      16.2164      0.00000
     15      16.2257      0.00000
     16      16.2377      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8871      1.00000
      2      -9.0851      1.00000
      3      -7.6656      1.00000
      4      -5.8380      1.00000
      5      -3.5378      1.00000
      6      -0.7019      1.00000
      7       2.3459      1.00000
      8       5.2666     -0.00000
      9       6.0379     -0.00000
     10       8.4634     -0.00000
     11       8.5804     -0.00000
     12       9.8334      0.00000
     13      10.3443      0.00000
     14      11.4682      0.00000
     15      12.4715      0.00000
     16      12.7682      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8871      1.00000
      2      -9.0851      1.00000
      3      -7.6656      1.00000
      4      -5.8380      1.00000
      5      -3.5378      1.00000
      6      -0.7019      1.00000
      7       2.3459      1.00000
      8       5.2666     -0.00000
      9       6.0379     -0.00000
     10       8.4634     -0.00000
     11       8.5804     -0.00000
     12       9.8334      0.00000
     13      10.3443      0.00000
     14      11.4682      0.00000
     15      12.4717      0.00000
     16      12.7694      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8871      1.00000
      2      -9.0851      1.00000
      3      -7.6656      1.00000
      4      -5.8380      1.00000
      5      -3.5378      1.00000
      6      -0.7019      1.00000
      7       2.3459      1.00000
      8       5.2666     -0.00000
      9       6.0379     -0.00000
     10       8.4634     -0.00000
     11       8.5804     -0.00000
     12       9.8334      0.00000
     13      10.3443      0.00000
     14      11.4682      0.00000
     15      12.4716      0.00000
     16      12.7699      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3804      1.00000
      2      -6.5693      1.00000
      3      -5.1468      1.00000
      4      -3.2927      1.00000
      5      -1.0039      1.00000
      6       1.6568      1.00000
      7       2.6658      1.00000
      8       3.5995     -0.03436
      9       4.8471     -0.00000
     10       5.0602     -0.00000
     11       6.6005     -0.00000
     12       7.5795     -0.00000
     13       8.1464     -0.00000
     14       8.6407     -0.00000
     15      10.4882      0.00000
     16      10.7707      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3804      1.00000
      2      -6.5693      1.00000
      3      -5.1468      1.00000
      4      -3.2927      1.00000
      5      -1.0039      1.00000
      6       1.6568      1.00000
      7       2.6658      1.00000
      8       3.5995     -0.03436
      9       4.8471     -0.00000
     10       5.0602     -0.00000
     11       6.6005     -0.00000
     12       7.5795     -0.00000
     13       8.1464     -0.00000
     14       8.6407     -0.00000
     15      10.4882      0.00000
     16      10.7702      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3804      1.00000
      2      -6.5693      1.00000
      3      -5.1468      1.00000
      4      -3.2927      1.00000
      5      -1.0039      1.00000
      6       1.6568      1.00000
      7       2.6658      1.00000
      8       3.5995     -0.03436
      9       4.8471     -0.00000
     10       5.0602     -0.00000
     11       6.6005     -0.00000
     12       7.5795     -0.00000
     13       8.1464     -0.00000
     14       8.6407     -0.00000
     15      10.4883      0.00000
     16      10.7715      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.1922      1.00000
      2      -3.1858      1.00000
      3      -2.3808      1.00000
      4      -2.3522      1.00000
      5      -1.1981      1.00000
      6      -0.8115      1.00000
      7       0.7264      1.00000
      8       1.4465      1.00000
      9       3.2822      0.83694
     10       3.4365      0.23337
     11       5.7248     -0.00000
     12       6.0457     -0.00000
     13       8.2769     -0.00000
     14       8.8067     -0.00000
     15      10.4401      0.00000
     16      10.5614      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1922      1.00000
      2      -3.1858      1.00000
      3      -2.3808      1.00000
      4      -2.3522      1.00000
      5      -1.1981      1.00000
      6      -0.8115      1.00000
      7       0.7264      1.00000
      8       1.4465      1.00000
      9       3.2822      0.83696
     10       3.4365      0.23334
     11       5.7248     -0.00000
     12       6.0457     -0.00000
     13       8.2769     -0.00000
     14       8.8067     -0.00000
     15      10.4401      0.00000
     16      10.5614      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1922      1.00000
      2      -3.1858      1.00000
      3      -2.3808      1.00000
      4      -2.3522      1.00000
      5      -1.1981      1.00000
      6      -0.8115      1.00000
      7       0.7264      1.00000
      8       1.4465      1.00000
      9       3.2822      0.83696
     10       3.4365      0.23333
     11       5.7248     -0.00000
     12       6.0457     -0.00000
     13       8.2769     -0.00000
     14       8.8067     -0.00000
     15      10.4401      0.00000
     16      10.5613      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2164      1.00000
      2      -7.4096      1.00000
      3      -5.9871      1.00000
      4      -4.1379      1.00000
      5      -1.8315      1.00000
      6       0.9667      1.00000
      7       3.8846     -0.00084
      8       6.1064     -0.00000
      9       6.6200     -0.00000
     10       7.3164     -0.00000
     11       7.3444     -0.00000
     12       7.5336     -0.00000
     13       7.5494     -0.00000
     14       8.4586     -0.00000
     15       8.8259     -0.00000
     16      10.0463      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2164      1.00000
      2      -7.4096      1.00000
      3      -5.9871      1.00000
      4      -4.1379      1.00000
      5      -1.8315      1.00000
      6       0.9667      1.00000
      7       3.8846     -0.00084
      8       6.1064     -0.00000
      9       6.6200     -0.00000
     10       7.3164     -0.00000
     11       7.3444     -0.00000
     12       7.5336     -0.00000
     13       7.5494     -0.00000
     14       8.4586     -0.00000
     15       8.8259     -0.00000
     16      10.0406      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2164      1.00000
      2      -7.4096      1.00000
      3      -5.9871      1.00000
      4      -4.1379      1.00000
      5      -1.8315      1.00000
      6       0.9667      1.00000
      7       3.8846     -0.00084
      8       6.1064     -0.00000
      9       6.6200     -0.00000
     10       7.3164     -0.00000
     11       7.3444     -0.00000
     12       7.5336     -0.00000
     13       7.5494     -0.00000
     14       8.4586     -0.00000
     15       8.8259     -0.00000
     16      10.0354      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8596      1.00000
      2      -4.0465      1.00000
      3      -2.6374      1.00000
      4      -0.8098      1.00000
      5       0.1355      1.00000
      6       0.7762      1.00000
      7       1.6821      1.00000
      8       2.6258      1.00000
      9       4.1552     -0.00000
     10       4.3574     -0.00000
     11       5.0507     -0.00000
     12       5.7858     -0.00000
     13       6.5977     -0.00000
     14       7.3666     -0.00000
     15       7.4742     -0.00000
     16       8.8511      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8596      1.00000
      2      -4.0465      1.00000
      3      -2.6374      1.00000
      4      -0.8098      1.00000
      5       0.1355      1.00000
      6       0.7762      1.00000
      7       1.6821      1.00000
      8       2.6258      1.00000
      9       4.1552     -0.00000
     10       4.3574     -0.00000
     11       5.0507     -0.00000
     12       5.7858     -0.00000
     13       6.5977     -0.00000
     14       7.3666     -0.00000
     15       7.4742     -0.00000
     16       8.8508      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8596      1.00000
      2      -4.0465      1.00000
      3      -2.6374      1.00000
      4      -0.8098      1.00000
      5       0.1355      1.00000
      6       0.7762      1.00000
      7       1.6821      1.00000
      8       2.6258      1.00000
      9       4.1552     -0.00000
     10       4.3574     -0.00000
     11       5.0507     -0.00000
     12       5.7858     -0.00000
     13       6.5977     -0.00000
     14       7.3666     -0.00000
     15       7.4742     -0.00000
     16       8.9119      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8596      1.00000
      2      -4.0465      1.00000
      3      -2.6374      1.00000
      4      -0.8098      1.00000
      5       0.1355      1.00000
      6       0.7762      1.00000
      7       1.6821      1.00000
      8       2.6259      1.00000
      9       4.1552     -0.00000
     10       4.3574     -0.00000
     11       5.0507     -0.00000
     12       5.7858     -0.00000
     13       6.5977     -0.00000
     14       7.3666     -0.00000
     15       7.4742     -0.00000
     16       8.8390      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8596      1.00000
      2      -4.0465      1.00000
      3      -2.6374      1.00000
      4      -0.8098      1.00000
      5       0.1355      1.00000
      6       0.7762      1.00000
      7       1.6821      1.00000
      8       2.6258      1.00000
      9       4.1552     -0.00000
     10       4.3574     -0.00000
     11       5.0507     -0.00000
     12       5.7858     -0.00000
     13       6.5977     -0.00000
     14       7.3666     -0.00000
     15       7.4742     -0.00000
     16       8.9163      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8596      1.00000
      2      -4.0465      1.00000
      3      -2.6374      1.00000
      4      -0.8098      1.00000
      5       0.1355      1.00000
      6       0.7762      1.00000
      7       1.6821      1.00000
      8       2.6258      1.00000
      9       4.1552     -0.00000
     10       4.3574     -0.00000
     11       5.0507     -0.00000
     12       5.7858     -0.00000
     13       6.5977     -0.00000
     14       7.3666     -0.00000
     15       7.4742     -0.00000
     16       8.9333      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6544      1.00000
      2      -0.6511      1.00000
      3      -0.6309      1.00000
      4       0.0889      1.00000
      5       0.1302      1.00000
      6       0.1346      1.00000
      7       1.1852      1.00000
      8       1.1937      1.00000
      9       1.8459      1.00000
     10       2.7520      1.00005
     11       4.1653     -0.00000
     12       4.1654     -0.00000
     13       5.9050     -0.00000
     14       5.9185     -0.00000
     15       5.9332     -0.00000
     16       8.0664     -0.00000
 Fermi energy:         3.3716324263

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7214      1.00000
      2      -9.9217      1.00000
      3      -8.5044      1.00000
      4      -6.6879      1.00000
      5      -4.3995      1.00000
      6      -1.5486      1.00000
      7       1.4965      1.00000
      8       4.5450     -0.00000
      9       5.3434     -0.00000
     10       7.8908     -0.00000
     11       7.9231     -0.00000
     12      11.8708      0.00000
     13      12.1301      0.00000
     14      16.2162      0.00000
     15      16.2231      0.00000
     16      16.2385      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8871      1.00000
      2      -9.0851      1.00000
      3      -7.6656      1.00000
      4      -5.8380      1.00000
      5      -3.5378      1.00000
      6      -0.7019      1.00000
      7       2.3459      1.00000
      8       5.2666     -0.00000
      9       6.0379     -0.00000
     10       8.4634     -0.00000
     11       8.5804     -0.00000
     12       9.8334      0.00000
     13      10.3443      0.00000
     14      11.4682      0.00000
     15      12.4717      0.00000
     16      12.7703      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8871      1.00000
      2      -9.0851      1.00000
      3      -7.6656      1.00000
      4      -5.8380      1.00000
      5      -3.5378      1.00000
      6      -0.7019      1.00000
      7       2.3459      1.00000
      8       5.2666     -0.00000
      9       6.0379     -0.00000
     10       8.4634     -0.00000
     11       8.5804     -0.00000
     12       9.8334      0.00000
     13      10.3443      0.00000
     14      11.4682      0.00000
     15      12.4715      0.00000
     16      12.7691      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8871      1.00000
      2      -9.0851      1.00000
      3      -7.6656      1.00000
      4      -5.8380      1.00000
      5      -3.5378      1.00000
      6      -0.7019      1.00000
      7       2.3459      1.00000
      8       5.2666     -0.00000
      9       6.0379     -0.00000
     10       8.4634     -0.00000
     11       8.5804     -0.00000
     12       9.8334      0.00000
     13      10.3443      0.00000
     14      11.4682      0.00000
     15      12.4717      0.00000
     16      12.7681      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3804      1.00000
      2      -6.5693      1.00000
      3      -5.1468      1.00000
      4      -3.2927      1.00000
      5      -1.0039      1.00000
      6       1.6568      1.00000
      7       2.6658      1.00000
      8       3.5995     -0.03436
      9       4.8471     -0.00000
     10       5.0602     -0.00000
     11       6.6005     -0.00000
     12       7.5795     -0.00000
     13       8.1464     -0.00000
     14       8.6407     -0.00000
     15      10.4882      0.00000
     16      10.7711      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3804      1.00000
      2      -6.5693      1.00000
      3      -5.1468      1.00000
      4      -3.2927      1.00000
      5      -1.0039      1.00000
      6       1.6568      1.00000
      7       2.6658      1.00000
      8       3.5995     -0.03436
      9       4.8471     -0.00000
     10       5.0602     -0.00000
     11       6.6005     -0.00000
     12       7.5795     -0.00000
     13       8.1464     -0.00000
     14       8.6407     -0.00000
     15      10.4882      0.00000
     16      10.7701      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3804      1.00000
      2      -6.5693      1.00000
      3      -5.1468      1.00000
      4      -3.2927      1.00000
      5      -1.0039      1.00000
      6       1.6568      1.00000
      7       2.6658      1.00000
      8       3.5995     -0.03436
      9       4.8471     -0.00000
     10       5.0602     -0.00000
     11       6.6005     -0.00000
     12       7.5795     -0.00000
     13       8.1464     -0.00000
     14       8.6407     -0.00000
     15      10.4882      0.00000
     16      10.7704      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.1922      1.00000
      2      -3.1858      1.00000
      3      -2.3808      1.00000
      4      -2.3522      1.00000
      5      -1.1981      1.00000
      6      -0.8115      1.00000
      7       0.7263      1.00000
      8       1.4465      1.00000
      9       3.2822      0.83699
     10       3.4365      0.23341
     11       5.7248     -0.00000
     12       6.0457     -0.00000
     13       8.2769     -0.00000
     14       8.8067     -0.00000
     15      10.4401      0.00000
     16      10.5613      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1922      1.00000
      2      -3.1858      1.00000
      3      -2.3808      1.00000
      4      -2.3522      1.00000
      5      -1.1981      1.00000
      6      -0.8115      1.00000
      7       0.7263      1.00000
      8       1.4465      1.00000
      9       3.2822      0.83699
     10       3.4365      0.23342
     11       5.7248     -0.00000
     12       6.0457     -0.00000
     13       8.2769     -0.00000
     14       8.8067     -0.00000
     15      10.4401      0.00000
     16      10.5613      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1922      1.00000
      2      -3.1858      1.00000
      3      -2.3808      1.00000
      4      -2.3522      1.00000
      5      -1.1981      1.00000
      6      -0.8115      1.00000
      7       0.7263      1.00000
      8       1.4465      1.00000
      9       3.2822      0.83698
     10       3.4365      0.23342
     11       5.7248     -0.00000
     12       6.0457     -0.00000
     13       8.2769     -0.00000
     14       8.8067     -0.00000
     15      10.4401      0.00000
     16      10.5614      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2164      1.00000
      2      -7.4096      1.00000
      3      -5.9871      1.00000
      4      -4.1379      1.00000
      5      -1.8315      1.00000
      6       0.9667      1.00000
      7       3.8846     -0.00084
      8       6.1064     -0.00000
      9       6.6200     -0.00000
     10       7.3163     -0.00000
     11       7.3444     -0.00000
     12       7.5336     -0.00000
     13       7.5494     -0.00000
     14       8.4586     -0.00000
     15       8.8259     -0.00000
     16      10.0200      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2164      1.00000
      2      -7.4096      1.00000
      3      -5.9871      1.00000
      4      -4.1379      1.00000
      5      -1.8315      1.00000
      6       0.9667      1.00000
      7       3.8846     -0.00084
      8       6.1064     -0.00000
      9       6.6200     -0.00000
     10       7.3163     -0.00000
     11       7.3444     -0.00000
     12       7.5336     -0.00000
     13       7.5494     -0.00000
     14       8.4586     -0.00000
     15       8.8259     -0.00000
     16      10.0189      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2164      1.00000
      2      -7.4096      1.00000
      3      -5.9871      1.00000
      4      -4.1379      1.00000
      5      -1.8315      1.00000
      6       0.9667      1.00000
      7       3.8846     -0.00084
      8       6.1064     -0.00000
      9       6.6200     -0.00000
     10       7.3163     -0.00000
     11       7.3444     -0.00000
     12       7.5336     -0.00000
     13       7.5494     -0.00000
     14       8.4586     -0.00000
     15       8.8259     -0.00000
     16      10.0361      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8596      1.00000
      2      -4.0465      1.00000
      3      -2.6374      1.00000
      4      -0.8098      1.00000
      5       0.1354      1.00000
      6       0.7762      1.00000
      7       1.6821      1.00000
      8       2.6258      1.00000
      9       4.1552     -0.00000
     10       4.3574     -0.00000
     11       5.0507     -0.00000
     12       5.7857     -0.00000
     13       6.5977     -0.00000
     14       7.3666     -0.00000
     15       7.4742     -0.00000
     16       8.8464      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8596      1.00000
      2      -4.0465      1.00000
      3      -2.6374      1.00000
      4      -0.8098      1.00000
      5       0.1355      1.00000
      6       0.7762      1.00000
      7       1.6821      1.00000
      8       2.6258      1.00000
      9       4.1552     -0.00000
     10       4.3574     -0.00000
     11       5.0507     -0.00000
     12       5.7858     -0.00000
     13       6.5977     -0.00000
     14       7.3666     -0.00000
     15       7.4742     -0.00000
     16       8.8397      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8596      1.00000
      2      -4.0465      1.00000
      3      -2.6374      1.00000
      4      -0.8098      1.00000
      5       0.1354      1.00000
      6       0.7762      1.00000
      7       1.6821      1.00000
      8       2.6258      1.00000
      9       4.1552     -0.00000
     10       4.3574     -0.00000
     11       5.0507     -0.00000
     12       5.7858     -0.00000
     13       6.5977     -0.00000
     14       7.3666     -0.00000
     15       7.4742     -0.00000
     16       8.8434      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8596      1.00000
      2      -4.0465      1.00000
      3      -2.6374      1.00000
      4      -0.8098      1.00000
      5       0.1354      1.00000
      6       0.7762      1.00000
      7       1.6821      1.00000
      8       2.6258      1.00000
      9       4.1552     -0.00000
     10       4.3574     -0.00000
     11       5.0507     -0.00000
     12       5.7858     -0.00000
     13       6.5977     -0.00000
     14       7.3666     -0.00000
     15       7.4742     -0.00000
     16       8.8655      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8596      1.00000
      2      -4.0465      1.00000
      3      -2.6374      1.00000
      4      -0.8098      1.00000
      5       0.1354      1.00000
      6       0.7762      1.00000
      7       1.6821      1.00000
      8       2.6258      1.00000
      9       4.1552     -0.00000
     10       4.3574     -0.00000
     11       5.0507     -0.00000
     12       5.7858     -0.00000
     13       6.5977     -0.00000
     14       7.3666     -0.00000
     15       7.4742     -0.00000
     16       8.8405      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8596      1.00000
      2      -4.0465      1.00000
      3      -2.6374      1.00000
      4      -0.8098      1.00000
      5       0.1354      1.00000
      6       0.7762      1.00000
      7       1.6821      1.00000
      8       2.6258      1.00000
      9       4.1552     -0.00000
     10       4.3574     -0.00000
     11       5.0507     -0.00000
     12       5.7857     -0.00000
     13       6.5977     -0.00000
     14       7.3666     -0.00000
     15       7.4742     -0.00000
     16       8.8532      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6544      1.00000
      2      -0.6511      1.00000
      3      -0.6309      1.00000
      4       0.0889      1.00000
      5       0.1302      1.00000
      6       0.1346      1.00000
      7       1.1852      1.00000
      8       1.1937      1.00000
      9       1.8459      1.00000
     10       2.7520      1.00005
     11       4.1653     -0.00000
     12       4.1654     -0.00000
     13       5.9050     -0.00000
     14       5.9185     -0.00000
     15       5.9332     -0.00000
     16       8.0648     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.062  13.761  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.761  23.485  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.469   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.758   0.000   0.000
 -0.006  -0.010   0.000   5.469   0.000   0.000  15.766   0.000
  0.000   0.000   0.000   0.000   5.466   0.000   0.000  15.758
 pseudopotential strength for first ion, spin component:           2
  8.062  13.761   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.761  23.485   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.469   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.758   0.000   0.000
 -0.006  -0.010   0.000   5.469   0.000   0.000  15.766   0.000
  0.000   0.000   0.000   0.000   5.466   0.000   0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
117.584 -62.790  -0.000  -0.198   0.000   0.000  -0.004   0.000
-62.790  33.531   0.000   0.097  -0.000  -0.000   0.004  -0.000
 -0.000   0.000   2.090  -0.000  -0.000  -0.324   0.000   0.000
 -0.198   0.097  -0.000   1.618   0.000   0.000  -0.249  -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
 -0.004   0.004   0.000  -0.249  -0.000   0.000   0.038   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     33.2761: real time     33.5150
    FORNL :  cpu time      0.3825: real time      0.3872
    FORCOR:  cpu time      1.9673: real time      1.9782
    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
 -----------------------------------------------------------------------------------------------
   0.551E-05 0.143E-05 0.178E+03   0.432E-13 0.273E-13 -.177E+03   -.808E-05 -.175E-05 -.101E+01
   0.187E-04 -.390E-05 0.875E+02   -.729E-14 -.325E-14 -.883E+02   -.148E-04 0.476E-05 0.841E+00
   0.563E-06 0.463E-05 -.403E+00   -.126E-12 -.661E-13 0.367E+00   -.942E-06 -.292E-05 0.498E-01
   0.706E-05 0.929E-05 -.876E+02   0.123E-12 0.666E-13 0.885E+02   -.483E-05 -.860E-05 -.850E+00
   0.259E-04 -.193E-04 -.177E+03   -.428E-13 -.214E-13 0.177E+03   -.315E-04 0.215E-04 0.976E+00
 -----------------------------------------------------------------------------------------------
   0.621E-04 -.778E-05 -.134E-01   -.971E-14 0.313E-14 0.284E-13   -.602E-04 0.130E-04 0.122E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000002     -0.000001     -0.018166
      0.00000      0.00000      2.36259         0.000004     -0.000000      0.004035
      1.42873      0.82488      4.74044        -0.000001      0.000000      0.011454
      2.85746      1.64976      7.12896         0.000003      0.000000      0.007316
      0.00000      0.00000      9.50278        -0.000005      0.000001     -0.004640
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000006     -0.001283


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.15386574 eV

  energy  without entropy=      -14.15252672  energy(sigma->0) =      -14.15341940
 
 d Force = 0.7118519E-04[ 0.552E-04, 0.872E-04]  d Energy = 0.5923821E-04 0.119E-04
 d Force = 0.9033635E+00[ 0.903E+00, 0.904E+00]  d Ewald  = 0.9033635E+00-0.415E-08


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


    POTLOK:  cpu time      1.9705: real time      1.9812


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.107E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  14.0723
 eigenvalue spectrum of G is 14.0723


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


    WAVPRE:  cpu time      0.0060: real time      0.0515
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0342: real time      0.0343
    POTLOK:  cpu time      1.9698: real time      1.9815
    EDDIAG:  cpu time     40.5306: real time     40.8493
    CHARGE:  cpu time      0.1165: real time      0.1177
 writing wavefunctions
     LOOP+:  cpu time    462.9502: real time    466.9134


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


    POTLOK:  cpu time      0.7259: real time      0.7313
    SETDIJ:  cpu time      1.2418: real time      1.2467
    TRIAL :  cpu time     41.0414: real time     41.3673
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1158: real time      0.1169
    --------------------------------------------
      LOOP:  cpu time     43.1289: real time     43.4671

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1598562E-03  (-0.1685191E-03)
 number of electron      15.0000000 magnetization      -0.0000063
 augmentation part       -0.0039523 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.51604810
  -Hartree energ DENC   =      -666.35700162
  -exchange      EXHF   =        33.17384019
  -V(xc)+E(xc)   XCENC  =       -83.60967005
  PAW double counting   =    104286.11379530  -104185.15880295
  entropy T*S    EENTRO =        -0.00138515
  eigenvalues    EBANDS =       -34.41191353
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15369992 eV

  energy without entropy =      -14.15231477  energy(sigma->0) =      -14.15323821
  exchange ACFDT corr.  =        -0.00323592  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7241: real time      0.7294
    SETDIJ:  cpu time      1.2492: real time      1.2543
    TRIAL :  cpu time     40.7631: real time     41.0883
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1154: real time      0.1165
    --------------------------------------------
      LOOP:  cpu time     42.8537: real time     43.1907

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4115375E-04  (-0.1168595E-03)
 number of electron      15.0000000 magnetization      -0.0000061
 augmentation part       -0.0039486 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.51604810
  -Hartree energ DENC   =      -666.38778405
  -exchange      EXHF   =        33.17419182
  -V(xc)+E(xc)   XCENC  =       -83.60954052
  PAW double counting   =    104290.14269207  -104189.18770134
  entropy T*S    EENTRO =        -0.00139040
  eigenvalues    EBANDS =       -34.38164626
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15374108 eV

  energy without entropy =      -14.15235068  energy(sigma->0) =      -14.15327761
  exchange ACFDT corr.  =        -0.00323937  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7235: real time      0.7289
    SETDIJ:  cpu time      1.2396: real time      1.2447
    TRIAL :  cpu time     41.0527: real time     41.3772
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1160: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time     43.1340: real time     43.4702

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7098356E-04  (-0.2542076E-04)
 number of electron      15.0000000 magnetization      -0.0000058
 augmentation part       -0.0039448 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.51604810
  -Hartree energ DENC   =      -666.41632939
  -exchange      EXHF   =        33.17454747
  -V(xc)+E(xc)   XCENC  =       -83.60940707
  PAW double counting   =    104295.42793327  -104194.47294533
  entropy T*S    EENTRO =        -0.00139288
  eigenvalues    EBANDS =       -34.35365295
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15381206 eV

  energy without entropy =      -14.15241919  energy(sigma->0) =      -14.15334777
  exchange ACFDT corr.  =        -0.00324243  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7290
    SETDIJ:  cpu time      1.2400: real time      1.2452
    TRIAL :  cpu time     40.6083: real time     40.9321
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1161: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time     42.6901: real time     43.0257

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1446952E-04  (-0.3877064E-04)
 number of electron      15.0000000 magnetization      -0.0000054
 augmentation part       -0.0039414 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.51604810
  -Hartree energ DENC   =      -666.42926267
  -exchange      EXHF   =        33.17476994
  -V(xc)+E(xc)   XCENC  =       -83.60932449
  PAW double counting   =    104300.67161937  -104199.71661452
  entropy T*S    EENTRO =        -0.00139287
  eigenvalues    EBANDS =       -34.34105363
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15382653 eV

  energy without entropy =      -14.15243366  energy(sigma->0) =      -14.15336224
  exchange ACFDT corr.  =        -0.00324378  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7242: real time      0.7296
    SETDIJ:  cpu time      1.2490: real time      1.2541
    TRIAL :  cpu time     40.3893: real time     40.7116
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1170: real time      0.1181
    --------------------------------------------
      LOOP:  cpu time     42.4811: real time     42.8151

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1610385E-04  (-0.1201754E-04)
 number of electron      15.0000000 magnetization      -0.0000050
 augmentation part       -0.0039385 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.51604810
  -Hartree energ DENC   =      -666.43086558
  -exchange      EXHF   =        33.17485080
  -V(xc)+E(xc)   XCENC  =       -83.60929579
  PAW double counting   =    104305.31823423  -104204.36322890
  entropy T*S    EENTRO =        -0.00139152
  eigenvalues    EBANDS =       -34.33957687
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15384263 eV

  energy without entropy =      -14.15245112  energy(sigma->0) =      -14.15337880
  exchange ACFDT corr.  =        -0.00324368  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7235: real time      0.7289
    SETDIJ:  cpu time      1.2484: real time      1.2536
    TRIAL :  cpu time     40.5224: real time     40.8445
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.6776: real time     40.9995
    CHARGE:  cpu time      0.1154: real time      0.1165
    --------------------------------------------
      LOOP:  cpu time     83.2893: real time     83.9450

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8872739E-05  (-0.5399954E-05)
 number of electron      15.0000000 magnetization      -0.0000046
 augmentation part       -0.0039361 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.51604810
  -Hartree energ DENC   =      -666.42839082
  -exchange      EXHF   =        33.17477211
  -V(xc)+E(xc)   XCENC  =       -83.60930246
  PAW double counting   =    104309.00399326  -104208.04900242
  entropy T*S    EENTRO =        -0.00138969
  eigenvalues    EBANDS =       -34.34202074
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15385151 eV

  energy without entropy =      -14.15246182  energy(sigma->0) =      -14.15338828
  exchange ACFDT corr.  =        -0.00324277  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8411


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7563       2 -69.8465       3 -69.5709       4 -69.8608       5 -69.7753
 
 
 
 E-fermi :   3.3714     XC(G=0):  -5.1366     alpha+bet : -8.9779

 Fermi energy:         3.3714179549

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7198      1.00000
      2      -9.9219      1.00000
      3      -8.5042      1.00000
      4      -6.6869      1.00000
      5      -4.3973      1.00000
      6      -1.5475      1.00000
      7       1.4987      1.00000
      8       4.5467     -0.00000
      9       5.3425     -0.00000
     10       7.8901     -0.00000
     11       7.9240     -0.00000
     12      11.8708      0.00000
     13      12.1307      0.00000
     14      16.2178      0.00000
     15      16.2274      0.00000
     16      16.2397      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8855      1.00000
      2      -9.0854      1.00000
      3      -7.6654      1.00000
      4      -5.8370      1.00000
      5      -3.5356      1.00000
      6      -0.7008      1.00000
      7       2.3480      1.00000
      8       5.2682     -0.00000
      9       6.0371     -0.00000
     10       8.4635     -0.00000
     11       8.5804     -0.00000
     12       9.8354      0.00000
     13      10.3440      0.00000
     14      11.4686      0.00000
     15      12.4720      0.00000
     16      12.7689      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8855      1.00000
      2      -9.0854      1.00000
      3      -7.6654      1.00000
      4      -5.8370      1.00000
      5      -3.5356      1.00000
      6      -0.7008      1.00000
      7       2.3480      1.00000
      8       5.2682     -0.00000
      9       6.0371     -0.00000
     10       8.4635     -0.00000
     11       8.5804     -0.00000
     12       9.8354      0.00000
     13      10.3440      0.00000
     14      11.4686      0.00000
     15      12.4722      0.00000
     16      12.7700      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8855      1.00000
      2      -9.0854      1.00000
      3      -7.6654      1.00000
      4      -5.8370      1.00000
      5      -3.5356      1.00000
      6      -0.7008      1.00000
      7       2.3480      1.00000
      8       5.2682     -0.00000
      9       6.0371     -0.00000
     10       8.4635     -0.00000
     11       8.5804     -0.00000
     12       9.8354      0.00000
     13      10.3440      0.00000
     14      11.4686      0.00000
     15      12.4721      0.00000
     16      12.7704      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3788      1.00000
      2      -6.5696      1.00000
      3      -5.1466      1.00000
      4      -3.2916      1.00000
      5      -1.0017      1.00000
      6       1.6580      1.00000
      7       2.6671      1.00000
      8       3.5992     -0.03399
      9       4.8473     -0.00000
     10       5.0626     -0.00000
     11       6.6015     -0.00000
     12       7.5811     -0.00000
     13       8.1457     -0.00000
     14       8.6429     -0.00000
     15      10.4882      0.00000
     16      10.7710      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3788      1.00000
      2      -6.5696      1.00000
      3      -5.1466      1.00000
      4      -3.2916      1.00000
      5      -1.0017      1.00000
      6       1.6580      1.00000
      7       2.6671      1.00000
      8       3.5992     -0.03399
      9       4.8473     -0.00000
     10       5.0626     -0.00000
     11       6.6015     -0.00000
     12       7.5811     -0.00000
     13       8.1457     -0.00000
     14       8.6429     -0.00000
     15      10.4882      0.00000
     16      10.7705      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3788      1.00000
      2      -6.5696      1.00000
      3      -5.1466      1.00000
      4      -3.2916      1.00000
      5      -1.0017      1.00000
      6       1.6580      1.00000
      7       2.6671      1.00000
      8       3.5992     -0.03399
      9       4.8473     -0.00000
     10       5.0626     -0.00000
     11       6.6015     -0.00000
     12       7.5811     -0.00000
     13       8.1457     -0.00000
     14       8.6429     -0.00000
     15      10.4883      0.00000
     16      10.7718      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.1906      1.00000
      2      -3.1842      1.00000
      3      -2.3814      1.00000
      4      -2.3522      1.00000
      5      -1.1976      1.00000
      6      -0.8115      1.00000
      7       0.7271      1.00000
      8       1.4477      1.00000
      9       3.2840      0.83584
     10       3.4392      0.23372
     11       5.7257     -0.00000
     12       6.0472     -0.00000
     13       8.2792     -0.00000
     14       8.8085     -0.00000
     15      10.4418      0.00000
     16      10.5625      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1906      1.00000
      2      -3.1842      1.00000
      3      -2.3814      1.00000
      4      -2.3522      1.00000
      5      -1.1976      1.00000
      6      -0.8115      1.00000
      7       0.7271      1.00000
      8       1.4477      1.00000
      9       3.2840      0.83583
     10       3.4392      0.23372
     11       5.7257     -0.00000
     12       6.0472     -0.00000
     13       8.2792     -0.00000
     14       8.8085     -0.00000
     15      10.4418      0.00000
     16      10.5625      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1906      1.00000
      2      -3.1842      1.00000
      3      -2.3814      1.00000
      4      -2.3522      1.00000
      5      -1.1976      1.00000
      6      -0.8115      1.00000
      7       0.7271      1.00000
      8       1.4477      1.00000
      9       3.2840      0.83584
     10       3.4392      0.23372
     11       5.7257     -0.00000
     12       6.0472     -0.00000
     13       8.2792     -0.00000
     14       8.8085     -0.00000
     15      10.4418      0.00000
     16      10.5625      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2149      1.00000
      2      -7.4099      1.00000
      3      -5.9869      1.00000
      4      -4.1369      1.00000
      5      -1.8293      1.00000
      6       0.9678      1.00000
      7       3.8866     -0.00083
      8       6.1076     -0.00000
      9       6.6210     -0.00000
     10       7.3169     -0.00000
     11       7.3460     -0.00000
     12       7.5333     -0.00000
     13       7.5489     -0.00000
     14       8.4587     -0.00000
     15       8.8265     -0.00000
     16      10.0453      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2149      1.00000
      2      -7.4099      1.00000
      3      -5.9869      1.00000
      4      -4.1369      1.00000
      5      -1.8293      1.00000
      6       0.9678      1.00000
      7       3.8866     -0.00083
      8       6.1076     -0.00000
      9       6.6210     -0.00000
     10       7.3169     -0.00000
     11       7.3460     -0.00000
     12       7.5333     -0.00000
     13       7.5489     -0.00000
     14       8.4587     -0.00000
     15       8.8265     -0.00000
     16      10.0401      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2149      1.00000
      2      -7.4099      1.00000
      3      -5.9869      1.00000
      4      -4.1369      1.00000
      5      -1.8293      1.00000
      6       0.9678      1.00000
      7       3.8866     -0.00083
      8       6.1076     -0.00000
      9       6.6210     -0.00000
     10       7.3169     -0.00000
     11       7.3460     -0.00000
     12       7.5333     -0.00000
     13       7.5489     -0.00000
     14       8.4587     -0.00000
     15       8.8265     -0.00000
     16      10.0352      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8580      1.00000
      2      -4.0468      1.00000
      3      -2.6372      1.00000
      4      -0.8088      1.00000
      5       0.1373      1.00000
      6       0.7764      1.00000
      7       1.6831      1.00000
      8       2.6264      1.00000
      9       4.1557     -0.00000
     10       4.3592     -0.00000
     11       5.0523     -0.00000
     12       5.7860     -0.00000
     13       6.5984     -0.00000
     14       7.3684     -0.00000
     15       7.4759     -0.00000
     16       8.8523      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8580      1.00000
      2      -4.0468      1.00000
      3      -2.6372      1.00000
      4      -0.8088      1.00000
      5       0.1373      1.00000
      6       0.7764      1.00000
      7       1.6831      1.00000
      8       2.6264      1.00000
      9       4.1557     -0.00000
     10       4.3592     -0.00000
     11       5.0523     -0.00000
     12       5.7860     -0.00000
     13       6.5984     -0.00000
     14       7.3684     -0.00000
     15       7.4759     -0.00000
     16       8.8520      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8580      1.00000
      2      -4.0468      1.00000
      3      -2.6372      1.00000
      4      -0.8088      1.00000
      5       0.1373      1.00000
      6       0.7764      1.00000
      7       1.6831      1.00000
      8       2.6264      1.00000
      9       4.1557     -0.00000
     10       4.3592     -0.00000
     11       5.0523     -0.00000
     12       5.7860     -0.00000
     13       6.5984     -0.00000
     14       7.3684     -0.00000
     15       7.4759     -0.00000
     16       8.9120      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8580      1.00000
      2      -4.0468      1.00000
      3      -2.6372      1.00000
      4      -0.8088      1.00000
      5       0.1373      1.00000
      6       0.7764      1.00000
      7       1.6831      1.00000
      8       2.6264      1.00000
      9       4.1557     -0.00000
     10       4.3592     -0.00000
     11       5.0523     -0.00000
     12       5.7860     -0.00000
     13       6.5984     -0.00000
     14       7.3684     -0.00000
     15       7.4759     -0.00000
     16       8.8409      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8580      1.00000
      2      -4.0468      1.00000
      3      -2.6372      1.00000
      4      -0.8088      1.00000
      5       0.1373      1.00000
      6       0.7764      1.00000
      7       1.6831      1.00000
      8       2.6264      1.00000
      9       4.1557     -0.00000
     10       4.3592     -0.00000
     11       5.0523     -0.00000
     12       5.7860     -0.00000
     13       6.5984     -0.00000
     14       7.3684     -0.00000
     15       7.4759     -0.00000
     16       8.9166      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8580      1.00000
      2      -4.0468      1.00000
      3      -2.6372      1.00000
      4      -0.8088      1.00000
      5       0.1373      1.00000
      6       0.7764      1.00000
      7       1.6831      1.00000
      8       2.6264      1.00000
      9       4.1557     -0.00000
     10       4.3592     -0.00000
     11       5.0523     -0.00000
     12       5.7860     -0.00000
     13       6.5984     -0.00000
     14       7.3684     -0.00000
     15       7.4759     -0.00000
     16       8.9339      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6526      1.00000
      2      -0.6497      1.00000
      3      -0.6293      1.00000
      4       0.0892      1.00000
      5       0.1298      1.00000
      6       0.1337      1.00000
      7       1.1862      1.00000
      8       1.1939      1.00000
      9       1.8456      1.00000
     10       2.7525      1.00005
     11       4.1657     -0.00000
     12       4.1674     -0.00000
     13       5.9067     -0.00000
     14       5.9204     -0.00000
     15       5.9364     -0.00000
     16       8.0672     -0.00000
 Fermi energy:         3.3714179549

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7198      1.00000
      2      -9.9219      1.00000
      3      -8.5042      1.00000
      4      -6.6869      1.00000
      5      -4.3973      1.00000
      6      -1.5475      1.00000
      7       1.4987      1.00000
      8       4.5467     -0.00000
      9       5.3425     -0.00000
     10       7.8901     -0.00000
     11       7.9240     -0.00000
     12      11.8708      0.00000
     13      12.1307      0.00000
     14      16.2176      0.00000
     15      16.2247      0.00000
     16      16.2405      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8855      1.00000
      2      -9.0854      1.00000
      3      -7.6654      1.00000
      4      -5.8370      1.00000
      5      -3.5356      1.00000
      6      -0.7008      1.00000
      7       2.3480      1.00000
      8       5.2682     -0.00000
      9       6.0371     -0.00000
     10       8.4635     -0.00000
     11       8.5804     -0.00000
     12       9.8354      0.00000
     13      10.3440      0.00000
     14      11.4686      0.00000
     15      12.4722      0.00000
     16      12.7709      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8855      1.00000
      2      -9.0854      1.00000
      3      -7.6654      1.00000
      4      -5.8370      1.00000
      5      -3.5356      1.00000
      6      -0.7008      1.00000
      7       2.3480      1.00000
      8       5.2682     -0.00000
      9       6.0371     -0.00000
     10       8.4635     -0.00000
     11       8.5804     -0.00000
     12       9.8354      0.00000
     13      10.3440      0.00000
     14      11.4686      0.00000
     15      12.4720      0.00000
     16      12.7697      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8855      1.00000
      2      -9.0854      1.00000
      3      -7.6654      1.00000
      4      -5.8370      1.00000
      5      -3.5356      1.00000
      6      -0.7008      1.00000
      7       2.3480      1.00000
      8       5.2682     -0.00000
      9       6.0371     -0.00000
     10       8.4635     -0.00000
     11       8.5804     -0.00000
     12       9.8354      0.00000
     13      10.3440      0.00000
     14      11.4686      0.00000
     15      12.4721      0.00000
     16      12.7689      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3788      1.00000
      2      -6.5696      1.00000
      3      -5.1466      1.00000
      4      -3.2916      1.00000
      5      -1.0017      1.00000
      6       1.6580      1.00000
      7       2.6671      1.00000
      8       3.5992     -0.03398
      9       4.8473     -0.00000
     10       5.0626     -0.00000
     11       6.6015     -0.00000
     12       7.5811     -0.00000
     13       8.1457     -0.00000
     14       8.6429     -0.00000
     15      10.4882      0.00000
     16      10.7713      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3788      1.00000
      2      -6.5696      1.00000
      3      -5.1466      1.00000
      4      -3.2916      1.00000
      5      -1.0017      1.00000
      6       1.6580      1.00000
      7       2.6671      1.00000
      8       3.5992     -0.03398
      9       4.8473     -0.00000
     10       5.0626     -0.00000
     11       6.6015     -0.00000
     12       7.5811     -0.00000
     13       8.1457     -0.00000
     14       8.6429     -0.00000
     15      10.4882      0.00000
     16      10.7704      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3788      1.00000
      2      -6.5696      1.00000
      3      -5.1466      1.00000
      4      -3.2916      1.00000
      5      -1.0017      1.00000
      6       1.6580      1.00000
      7       2.6671      1.00000
      8       3.5992     -0.03398
      9       4.8473     -0.00000
     10       5.0626     -0.00000
     11       6.6015     -0.00000
     12       7.5811     -0.00000
     13       8.1457     -0.00000
     14       8.6429     -0.00000
     15      10.4883      0.00000
     16      10.7708      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.1906      1.00000
      2      -3.1842      1.00000
      3      -2.3814      1.00000
      4      -2.3522      1.00000
      5      -1.1976      1.00000
      6      -0.8115      1.00000
      7       0.7271      1.00000
      8       1.4477      1.00000
      9       3.2840      0.83586
     10       3.4392      0.23376
     11       5.7257     -0.00000
     12       6.0472     -0.00000
     13       8.2792     -0.00000
     14       8.8085     -0.00000
     15      10.4418      0.00000
     16      10.5625      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1906      1.00000
      2      -3.1842      1.00000
      3      -2.3814      1.00000
      4      -2.3522      1.00000
      5      -1.1976      1.00000
      6      -0.8115      1.00000
      7       0.7271      1.00000
      8       1.4477      1.00000
      9       3.2840      0.83587
     10       3.4392      0.23375
     11       5.7257     -0.00000
     12       6.0472     -0.00000
     13       8.2792     -0.00000
     14       8.8085     -0.00000
     15      10.4418      0.00000
     16      10.5625      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1906      1.00000
      2      -3.1842      1.00000
      3      -2.3814      1.00000
      4      -2.3522      1.00000
      5      -1.1976      1.00000
      6      -0.8115      1.00000
      7       0.7271      1.00000
      8       1.4477      1.00000
      9       3.2840      0.83586
     10       3.4392      0.23375
     11       5.7257     -0.00000
     12       6.0472     -0.00000
     13       8.2792     -0.00000
     14       8.8085     -0.00000
     15      10.4418      0.00000
     16      10.5625      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2149      1.00000
      2      -7.4099      1.00000
      3      -5.9869      1.00000
      4      -4.1369      1.00000
      5      -1.8293      1.00000
      6       0.9678      1.00000
      7       3.8866     -0.00083
      8       6.1076     -0.00000
      9       6.6210     -0.00000
     10       7.3169     -0.00000
     11       7.3460     -0.00000
     12       7.5332     -0.00000
     13       7.5489     -0.00000
     14       8.4587     -0.00000
     15       8.8265     -0.00000
     16      10.0209      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2149      1.00000
      2      -7.4099      1.00000
      3      -5.9869      1.00000
      4      -4.1369      1.00000
      5      -1.8293      1.00000
      6       0.9678      1.00000
      7       3.8866     -0.00083
      8       6.1076     -0.00000
      9       6.6210     -0.00000
     10       7.3169     -0.00000
     11       7.3460     -0.00000
     12       7.5332     -0.00000
     13       7.5489     -0.00000
     14       8.4587     -0.00000
     15       8.8265     -0.00000
     16      10.0199      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2149      1.00000
      2      -7.4099      1.00000
      3      -5.9869      1.00000
      4      -4.1369      1.00000
      5      -1.8293      1.00000
      6       0.9678      1.00000
      7       3.8866     -0.00083
      8       6.1076     -0.00000
      9       6.6210     -0.00000
     10       7.3169     -0.00000
     11       7.3460     -0.00000
     12       7.5332     -0.00000
     13       7.5489     -0.00000
     14       8.4587     -0.00000
     15       8.8265     -0.00000
     16      10.0358      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8580      1.00000
      2      -4.0468      1.00000
      3      -2.6372      1.00000
      4      -0.8088      1.00000
      5       0.1373      1.00000
      6       0.7764      1.00000
      7       1.6831      1.00000
      8       2.6264      1.00000
      9       4.1557     -0.00000
     10       4.3592     -0.00000
     11       5.0523     -0.00000
     12       5.7860     -0.00000
     13       6.5984     -0.00000
     14       7.3684     -0.00000
     15       7.4759     -0.00000
     16       8.8478      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8580      1.00000
      2      -4.0468      1.00000
      3      -2.6372      1.00000
      4      -0.8088      1.00000
      5       0.1373      1.00000
      6       0.7764      1.00000
      7       1.6831      1.00000
      8       2.6264      1.00000
      9       4.1557     -0.00000
     10       4.3592     -0.00000
     11       5.0523     -0.00000
     12       5.7860     -0.00000
     13       6.5984     -0.00000
     14       7.3684     -0.00000
     15       7.4759     -0.00000
     16       8.8415      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8580      1.00000
      2      -4.0468      1.00000
      3      -2.6372      1.00000
      4      -0.8088      1.00000
      5       0.1373      1.00000
      6       0.7764      1.00000
      7       1.6831      1.00000
      8       2.6264      1.00000
      9       4.1557     -0.00000
     10       4.3592     -0.00000
     11       5.0523     -0.00000
     12       5.7860     -0.00000
     13       6.5984     -0.00000
     14       7.3684     -0.00000
     15       7.4759     -0.00000
     16       8.8451      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8580      1.00000
      2      -4.0468      1.00000
      3      -2.6372      1.00000
      4      -0.8088      1.00000
      5       0.1373      1.00000
      6       0.7764      1.00000
      7       1.6831      1.00000
      8       2.6264      1.00000
      9       4.1557     -0.00000
     10       4.3592     -0.00000
     11       5.0523     -0.00000
     12       5.7860     -0.00000
     13       6.5984     -0.00000
     14       7.3684     -0.00000
     15       7.4759     -0.00000
     16       8.8659      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8580      1.00000
      2      -4.0468      1.00000
      3      -2.6372      1.00000
      4      -0.8088      1.00000
      5       0.1373      1.00000
      6       0.7764      1.00000
      7       1.6831      1.00000
      8       2.6264      1.00000
      9       4.1557     -0.00000
     10       4.3592     -0.00000
     11       5.0523     -0.00000
     12       5.7860     -0.00000
     13       6.5984     -0.00000
     14       7.3684     -0.00000
     15       7.4759     -0.00000
     16       8.8423      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8580      1.00000
      2      -4.0468      1.00000
      3      -2.6372      1.00000
      4      -0.8088      1.00000
      5       0.1373      1.00000
      6       0.7764      1.00000
      7       1.6831      1.00000
      8       2.6264      1.00000
      9       4.1557     -0.00000
     10       4.3592     -0.00000
     11       5.0523     -0.00000
     12       5.7860     -0.00000
     13       6.5984     -0.00000
     14       7.3684     -0.00000
     15       7.4759     -0.00000
     16       8.8543      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6526      1.00000
      2      -0.6497      1.00000
      3      -0.6293      1.00000
      4       0.0892      1.00000
      5       0.1298      1.00000
      6       0.1337      1.00000
      7       1.1862      1.00000
      8       1.1939      1.00000
      9       1.8456      1.00000
     10       2.7525      1.00005
     11       4.1657     -0.00000
     12       4.1674     -0.00000
     13       5.9067     -0.00000
     14       5.9204     -0.00000
     15       5.9364     -0.00000
     16       8.0656     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.062  13.761   0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.761  23.485   0.000  -0.003   0.000  -0.000  -0.010   0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.758   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.766   0.000
  0.000   0.000   0.000  -0.000   5.466   0.000   0.000  15.758
 pseudopotential strength for first ion, spin component:           2
  8.062  13.761  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.761  23.485  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.469   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.758   0.000   0.000
 -0.006  -0.010  -0.000   5.469   0.000   0.000  15.766   0.000
  0.000   0.000   0.000   0.000   5.466   0.000   0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
117.590 -62.794   0.000  -0.195  -0.000  -0.000  -0.004   0.000
-62.794  33.533  -0.000   0.095   0.000   0.000   0.004  -0.000
  0.000  -0.000   2.090  -0.000   0.000  -0.324   0.000  -0.000
 -0.195   0.095  -0.000   1.619  -0.000   0.000  -0.249   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
 -0.004   0.004   0.000  -0.249   0.000  -0.000   0.038  -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     33.2573: real time     33.4912
    FORNL :  cpu time      0.3823: real time      0.3869
    FORCOR:  cpu time      1.9670: real time      1.9776
    OFIELD:  cpu time      0.0005: real time      0.0006

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.255E-06 0.354E-05 0.178E+03   0.404E-13 0.258E-13 -.177E+03   0.257E-06 -.407E-05 -.101E+01
   0.458E-05 -.181E-05 0.875E+02   -.223E-14 0.726E-15 -.883E+02   -.255E-05 0.118E-05 0.844E+00
   -.630E-06 0.617E-06 -.398E+00   -.121E-12 -.684E-13 0.369E+00   0.415E-07 -.106E-05 0.533E-01
   0.969E-05 0.164E-05 -.876E+02   0.116E-12 0.651E-13 0.885E+02   -.961E-05 -.254E-05 -.845E+00
   0.191E-04 0.536E-06 -.177E+03   -.425E-13 -.201E-13 0.177E+03   -.229E-04 -.187E-05 0.986E+00
 -----------------------------------------------------------------------------------------------
   0.350E-04 0.534E-05 0.260E-02   -.971E-14 0.313E-14 0.000E+00   -.348E-04 -.837E-05 0.302E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001      0.000000     -0.028602
      0.00000      0.00000      2.36194         0.000002     -0.000000      0.007807
      1.42873      0.82488      4.73934        -0.000001     -0.000000      0.016584
      2.85746      1.64976      7.12746         0.000001      0.000000      0.009148
      0.00000      0.00000      9.50074        -0.000003     -0.000001     -0.004937
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000003      0.035171


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.15385151 eV

  energy  without entropy=      -14.15246182  energy(sigma->0) =      -14.15338828
 
 d Force =-0.2189393E-04[-0.270E-04,-0.168E-04]  d Energy =-0.1423010E-04-0.766E-05
 d Force =-0.4368255E+00[-0.437E+00,-0.437E+00]  d Ewald  =-0.4368255E+00 0.257E-09


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


    POTLOK:  cpu time      1.9714: real time      1.9820


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.214E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.8332
 eigenvalue spectrum of G is  4.8332


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


    WAVPRE:  cpu time      0.0060: real time      0.0620
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0344: real time      0.0345
    POTLOK:  cpu time      1.9704: real time      1.9817
    EDDIAG:  cpu time     40.3561: real time     40.6706
    CHARGE:  cpu time      0.1157: real time      0.1169
 writing wavefunctions
     LOOP+:  cpu time    377.8892: real time    381.0239


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


    POTLOK:  cpu time      0.7241: real time      0.7295
    SETDIJ:  cpu time      1.2512: real time      1.2564
    TRIAL :  cpu time     40.4434: real time     40.7685
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1166: real time      0.1178
    --------------------------------------------
      LOOP:  cpu time     42.5396: real time     42.8771

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2015189E-02  (-0.4846006E-02)
 number of electron      15.0000000 magnetization      -0.0000028
 augmentation part       -0.0039935 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       366.20194088
  -Hartree energ DENC   =      -665.54814101
  -exchange      EXHF   =        33.17095660
  -V(xc)+E(xc)   XCENC  =       -83.61060830
  PAW double counting   =    104266.35921719  -104165.40382473
  entropy T*S    EENTRO =        -0.00126391
  eigenvalues    EBANDS =       -33.90144520
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15182745 eV

  energy without entropy =      -14.15056354  energy(sigma->0) =      -14.15140614
  exchange ACFDT corr.  =        -0.00319475  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7243: real time      0.7297
    SETDIJ:  cpu time      1.2472: real time      1.2523
    TRIAL :  cpu time     40.5169: real time     40.8400
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1156: real time      0.1168
    --------------------------------------------
      LOOP:  cpu time     42.6059: real time     42.9407

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2260837E-03  (-0.3061657E-02)
 number of electron      15.0000000 magnetization      -0.0000023
 augmentation part       -0.0039876 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       366.20194088
  -Hartree energ DENC   =      -665.20626367
  -exchange      EXHF   =        33.16920172
  -V(xc)+E(xc)   XCENC  =       -83.61124337
  PAW double counting   =    104263.01706418  -104162.06164116
  entropy T*S    EENTRO =        -0.00124309
  eigenvalues    EBANDS =       -34.24123245
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15205353 eV

  energy without entropy =      -14.15081043  energy(sigma->0) =      -14.15163916
  exchange ACFDT corr.  =        -0.00316476  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7248: real time      0.7302
    SETDIJ:  cpu time      1.2506: real time      1.2556
    TRIAL :  cpu time     40.5699: real time     40.8883
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1164: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time     42.6638: real time     42.9937

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1501576E-02  (-0.1536720E-03)
 number of electron      15.0000000 magnetization      -0.0000021
 augmentation part       -0.0039852 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       366.20194088
  -Hartree energ DENC   =      -665.01179576
  -exchange      EXHF   =        33.16779419
  -V(xc)+E(xc)   XCENC  =       -83.61175382
  PAW double counting   =    104265.10035425  -104164.14489874
  entropy T*S    EENTRO =        -0.00125391
  eigenvalues    EBANDS =       -34.43533726
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15355510 eV

  energy without entropy =      -14.15230119  energy(sigma->0) =      -14.15313713
  exchange ACFDT corr.  =        -0.00315090  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7290
    SETDIJ:  cpu time      1.2500: real time      1.2551
    TRIAL :  cpu time     40.6816: real time     41.0059
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1161: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time     42.7730: real time     43.1092

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7953543E-04  (-0.9983049E-03)
 number of electron      15.0000000 magnetization      -0.0000022
 augmentation part       -0.0039867 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       366.20194088
  -Hartree energ DENC   =      -665.06285879
  -exchange      EXHF   =        33.16737074
  -V(xc)+E(xc)   XCENC  =       -83.61190164
  PAW double counting   =    104269.38702826  -104168.43157840
  entropy T*S    EENTRO =        -0.00126993
  eigenvalues    EBANDS =       -34.38360696
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15347557 eV

  energy without entropy =      -14.15220564  energy(sigma->0) =      -14.15305226
  exchange ACFDT corr.  =        -0.00315899  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7248: real time      0.7301
    SETDIJ:  cpu time      1.2499: real time      1.2550
    TRIAL :  cpu time     40.4715: real time     40.7949
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1163: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time     42.5643: real time     42.8992

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2213044E-03  (-0.2410441E-03)
 number of electron      15.0000000 magnetization      -0.0000026
 augmentation part       -0.0039895 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       366.20194088
  -Hartree energ DENC   =      -665.16088673
  -exchange      EXHF   =        33.16750910
  -V(xc)+E(xc)   XCENC  =       -83.61185567
  PAW double counting   =    104273.76603953  -104172.81066938
  entropy T*S    EENTRO =        -0.00127589
  eigenvalues    EBANDS =       -34.28588893
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15369687 eV

  energy without entropy =      -14.15242098  energy(sigma->0) =      -14.15327158
  exchange ACFDT corr.  =        -0.00317028  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7293
    SETDIJ:  cpu time      1.2488: real time      1.2539
    TRIAL :  cpu time     40.6516: real time     40.9758
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1167: real time      0.1178
    --------------------------------------------
      LOOP:  cpu time     42.7426: real time     43.0785

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1515752E-03  (-0.6865041E-04)
 number of electron      15.0000000 magnetization      -0.0000028
 augmentation part       -0.0039907 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       366.20194088
  -Hartree energ DENC   =      -665.17375950
  -exchange      EXHF   =        33.16772867
  -V(xc)+E(xc)   XCENC  =       -83.61179385
  PAW double counting   =    104278.46503555  -104177.50968647
  entropy T*S    EENTRO =        -0.00127609
  eigenvalues    EBANDS =       -34.27342208
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15384845 eV

  energy without entropy =      -14.15257236  energy(sigma->0) =      -14.15342309
  exchange ACFDT corr.  =        -0.00317427  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7229: real time      0.7284
    SETDIJ:  cpu time      1.2395: real time      1.2445
    TRIAL :  cpu time     40.3905: real time     40.7090
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1168: real time      0.1179
    --------------------------------------------
      LOOP:  cpu time     42.4714: real time     42.8015

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2521397E-04  (-0.1476257E-03)
 number of electron      15.0000000 magnetization      -0.0000029
 augmentation part       -0.0039902 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       366.20194088
  -Hartree energ DENC   =      -665.14035030
  -exchange      EXHF   =        33.16786192
  -V(xc)+E(xc)   XCENC  =       -83.61175902
  PAW double counting   =    104284.00587060  -104183.05057231
  entropy T*S    EENTRO =        -0.00127899
  eigenvalues    EBANDS =       -34.30692317
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15382323 eV

  energy without entropy =      -14.15254425  energy(sigma->0) =      -14.15339691
  exchange ACFDT corr.  =        -0.00317418  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7241: real time      0.7294
    SETDIJ:  cpu time      1.2483: real time      1.2534
    TRIAL :  cpu time     40.7107: real time     41.0349
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1158: real time      0.1169
    --------------------------------------------
      LOOP:  cpu time     42.8005: real time     43.1362

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5079103E-04  (-0.1281276E-04)
 number of electron      15.0000000 magnetization      -0.0000028
 augmentation part       -0.0039880 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       366.20194088
  -Hartree energ DENC   =      -665.13213592
  -exchange      EXHF   =        33.16795716
  -V(xc)+E(xc)   XCENC  =       -83.61172669
  PAW double counting   =    104289.73855428  -104188.78324217
  entropy T*S    EENTRO =        -0.00128557
  eigenvalues    EBANDS =       -34.31532683
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15387403 eV

  energy without entropy =      -14.15258846  energy(sigma->0) =      -14.15344550
  exchange ACFDT corr.  =        -0.00317612  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7249: real time      0.7302
    SETDIJ:  cpu time      1.2484: real time      1.2535
    TRIAL :  cpu time     40.4519: real time     40.7765
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1156: real time      0.1167
    --------------------------------------------
      LOOP:  cpu time     42.5427: real time     42.8788

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1064017E-04  (-0.2566732E-04)
 number of electron      15.0000000 magnetization      -0.0000025
 augmentation part       -0.0039850 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       366.20194088
  -Hartree energ DENC   =      -665.15239582
  -exchange      EXHF   =        33.16803031
  -V(xc)+E(xc)   XCENC  =       -83.61169717
  PAW double counting   =    104296.10618766  -104195.15088939
  entropy T*S    EENTRO =        -0.00129118
  eigenvalues    EBANDS =       -34.29515981
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15388467 eV

  energy without entropy =      -14.15259349  energy(sigma->0) =      -14.15345427
  exchange ACFDT corr.  =        -0.00318085  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7243: real time      0.7297
    SETDIJ:  cpu time      1.2491: real time      1.2540
    TRIAL :  cpu time     40.3953: real time     40.7118
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1167: real time      0.1178
    --------------------------------------------
      LOOP:  cpu time     42.4872: real time     42.8150

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2242188E-05  (-0.1877533E-04)
 number of electron      15.0000000 magnetization      -0.0000023
 augmentation part       -0.0039818 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       366.20194088
  -Hartree energ DENC   =      -665.16649305
  -exchange      EXHF   =        33.16803031
  -V(xc)+E(xc)   XCENC  =       -83.61169299
  PAW double counting   =    104302.24345674  -104201.28814829
  entropy T*S    EENTRO =        -0.00129366
  eigenvalues    EBANDS =       -34.28107359
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15388691 eV

  energy without entropy =      -14.15259325  energy(sigma->0) =      -14.15345569
  exchange ACFDT corr.  =        -0.00318495  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7245: real time      0.7300
    SETDIJ:  cpu time      1.2471: real time      1.2522
    TRIAL :  cpu time     40.6364: real time     40.9601
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.4758: real time     40.7946
    CHARGE:  cpu time      0.1158: real time      0.1169
    --------------------------------------------
      LOOP:  cpu time     83.2014: real time     83.8556

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9214389E-05  (-0.1206813E-05)
 number of electron      15.0000000 magnetization      -0.0000022
 augmentation part       -0.0039790 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       366.20194088
  -Hartree energ DENC   =      -665.16021013
  -exchange      EXHF   =        33.16790810
  -V(xc)+E(xc)   XCENC  =       -83.61171317
  PAW double counting   =    104307.62414637  -104206.66881484
  entropy T*S    EENTRO =        -0.00129511
  eigenvalues    EBANDS =       -34.28730170
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15389612 eV

  energy without entropy =      -14.15260101  energy(sigma->0) =      -14.15346442
  exchange ACFDT corr.  =        -0.00318682  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1519


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7631       2 -69.8489       3 -69.5665       4 -69.8552       5 -69.7687
 
 
 
 E-fermi :   3.3700     XC(G=0):  -5.1376     alpha+bet : -8.9779

 Fermi energy:         3.3700222471

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7120      1.00000
      2      -9.9164      1.00000
      3      -8.5000      1.00000
      4      -6.6854      1.00000
      5      -4.3996      1.00000
      6      -1.5468      1.00000
      7       1.4949      1.00000
      8       4.5419     -0.00000
      9       5.3386     -0.00000
     10       7.8883     -0.00000
     11       7.9201     -0.00000
     12      11.8694      0.00000
     13      12.1278      0.00000
     14      16.2247      0.00000
     15      16.2344      0.00000
     16      16.2473      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8777      1.00000
      2      -9.0799      1.00000
      3      -7.6612      1.00000
      4      -5.8354      1.00000
      5      -3.5380      1.00000
      6      -0.7001      1.00000
      7       2.3443      1.00000
      8       5.2636     -0.00000
      9       6.0332     -0.00000
     10       8.4619     -0.00000
     11       8.5778     -0.00000
     12       9.8413      0.00000
     13      10.3490      0.00000
     14      11.4721      0.00000
     15      12.4702      0.00000
     16      12.7682      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8777      1.00000
      2      -9.0799      1.00000
      3      -7.6612      1.00000
      4      -5.8354      1.00000
      5      -3.5380      1.00000
      6      -0.7001      1.00000
      7       2.3443      1.00000
      8       5.2636     -0.00000
      9       6.0332     -0.00000
     10       8.4619     -0.00000
     11       8.5778     -0.00000
     12       9.8413      0.00000
     13      10.3490      0.00000
     14      11.4721      0.00000
     15      12.4703      0.00000
     16      12.7690      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8777      1.00000
      2      -9.0799      1.00000
      3      -7.6612      1.00000
      4      -5.8354      1.00000
      5      -3.5380      1.00000
      6      -0.7001      1.00000
      7       2.3443      1.00000
      8       5.2636     -0.00000
      9       6.0332     -0.00000
     10       8.4619     -0.00000
     11       8.5778     -0.00000
     12       9.8413      0.00000
     13      10.3490      0.00000
     14      11.4721      0.00000
     15      12.4702      0.00000
     16      12.7694      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3710      1.00000
      2      -6.5641      1.00000
      3      -5.1423      1.00000
      4      -3.2900      1.00000
      5      -1.0039      1.00000
      6       1.6598      1.00000
      7       2.6736      1.00000
      8       3.6040     -0.03494
      9       4.8488     -0.00000
     10       5.0618     -0.00000
     11       6.6029     -0.00000
     12       7.5767     -0.00000
     13       8.1418     -0.00000
     14       8.6406     -0.00000
     15      10.4863      0.00000
     16      10.7678      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3710      1.00000
      2      -6.5641      1.00000
      3      -5.1423      1.00000
      4      -3.2900      1.00000
      5      -1.0039      1.00000
      6       1.6598      1.00000
      7       2.6736      1.00000
      8       3.6040     -0.03494
      9       4.8488     -0.00000
     10       5.0618     -0.00000
     11       6.6029     -0.00000
     12       7.5767     -0.00000
     13       8.1418     -0.00000
     14       8.6406     -0.00000
     15      10.4863      0.00000
     16      10.7674      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3710      1.00000
      2      -6.5641      1.00000
      3      -5.1423      1.00000
      4      -3.2900      1.00000
      5      -1.0039      1.00000
      6       1.6598      1.00000
      7       2.6736      1.00000
      8       3.6040     -0.03494
      9       4.8488     -0.00000
     10       5.0618     -0.00000
     11       6.6029     -0.00000
     12       7.5767     -0.00000
     13       8.1418     -0.00000
     14       8.6406     -0.00000
     15      10.4864      0.00000
     16      10.7685      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.1827      1.00000
      2      -3.1763      1.00000
      3      -2.3759      1.00000
      4      -2.3464      1.00000
      5      -1.1927      1.00000
      6      -0.8077      1.00000
      7       0.7287      1.00000
      8       1.4489      1.00000
      9       3.2815      0.83736
     10       3.4368      0.23415
     11       5.7265     -0.00000
     12       6.0473     -0.00000
     13       8.2752     -0.00000
     14       8.8058     -0.00000
     15      10.4492      0.00000
     16      10.5622      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1827      1.00000
      2      -3.1763      1.00000
      3      -2.3759      1.00000
      4      -2.3464      1.00000
      5      -1.1927      1.00000
      6      -0.8077      1.00000
      7       0.7287      1.00000
      8       1.4488      1.00000
      9       3.2815      0.83736
     10       3.4368      0.23416
     11       5.7265     -0.00000
     12       6.0473     -0.00000
     13       8.2752     -0.00000
     14       8.8058     -0.00000
     15      10.4492      0.00000
     16      10.5622      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1827      1.00000
      2      -3.1763      1.00000
      3      -2.3759      1.00000
      4      -2.3464      1.00000
      5      -1.1927      1.00000
      6      -0.8077      1.00000
      7       0.7287      1.00000
      8       1.4488      1.00000
      9       3.2815      0.83736
     10       3.4368      0.23415
     11       5.7265     -0.00000
     12       6.0473     -0.00000
     13       8.2752     -0.00000
     14       8.8058     -0.00000
     15      10.4492      0.00000
     16      10.5622      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2070      1.00000
      2      -7.4044      1.00000
      3      -5.9826      1.00000
      4      -4.1353      1.00000
      5      -1.8317      1.00000
      6       0.9686      1.00000
      7       3.8838     -0.00085
      8       6.1101     -0.00000
      9       6.6264     -0.00000
     10       7.3202     -0.00000
     11       7.3490     -0.00000
     12       7.5376     -0.00000
     13       7.5464     -0.00000
     14       8.4627     -0.00000
     15       8.8300      0.00000
     16      10.0431      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2070      1.00000
      2      -7.4044      1.00000
      3      -5.9826      1.00000
      4      -4.1353      1.00000
      5      -1.8317      1.00000
      6       0.9686      1.00000
      7       3.8838     -0.00085
      8       6.1101     -0.00000
      9       6.6264     -0.00000
     10       7.3202     -0.00000
     11       7.3490     -0.00000
     12       7.5376     -0.00000
     13       7.5464     -0.00000
     14       8.4627     -0.00000
     15       8.8300      0.00000
     16      10.0376      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2070      1.00000
      2      -7.4044      1.00000
      3      -5.9826      1.00000
      4      -4.1353      1.00000
      5      -1.8317      1.00000
      6       0.9686      1.00000
      7       3.8838     -0.00085
      8       6.1101     -0.00000
      9       6.6264     -0.00000
     10       7.3202     -0.00000
     11       7.3490     -0.00000
     12       7.5376     -0.00000
     13       7.5464     -0.00000
     14       8.4627     -0.00000
     15       8.8300      0.00000
     16      10.0328      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8501      1.00000
      2      -4.0413      1.00000
      3      -2.6328      1.00000
      4      -0.8069      1.00000
      5       0.1450      1.00000
      6       0.7804      1.00000
      7       1.6835      1.00000
      8       2.6293      1.00000
      9       4.1575     -0.00000
     10       4.3608     -0.00000
     11       5.0585     -0.00000
     12       5.7893     -0.00000
     13       6.5980     -0.00000
     14       7.3658     -0.00000
     15       7.4774     -0.00000
     16       8.8509      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8501      1.00000
      2      -4.0413      1.00000
      3      -2.6328      1.00000
      4      -0.8069      1.00000
      5       0.1450      1.00000
      6       0.7804      1.00000
      7       1.6835      1.00000
      8       2.6293      1.00000
      9       4.1575     -0.00000
     10       4.3608     -0.00000
     11       5.0585     -0.00000
     12       5.7893     -0.00000
     13       6.5980     -0.00000
     14       7.3658     -0.00000
     15       7.4774     -0.00000
     16       8.8505      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8501      1.00000
      2      -4.0413      1.00000
      3      -2.6328      1.00000
      4      -0.8069      1.00000
      5       0.1450      1.00000
      6       0.7804      1.00000
      7       1.6835      1.00000
      8       2.6293      1.00000
      9       4.1575     -0.00000
     10       4.3608     -0.00000
     11       5.0585     -0.00000
     12       5.7893     -0.00000
     13       6.5980     -0.00000
     14       7.3658     -0.00000
     15       7.4774     -0.00000
     16       8.9092      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8501      1.00000
      2      -4.0413      1.00000
      3      -2.6328      1.00000
      4      -0.8069      1.00000
      5       0.1450      1.00000
      6       0.7804      1.00000
      7       1.6835      1.00000
      8       2.6293      1.00000
      9       4.1575     -0.00000
     10       4.3608     -0.00000
     11       5.0585     -0.00000
     12       5.7893     -0.00000
     13       6.5980     -0.00000
     14       7.3658     -0.00000
     15       7.4774     -0.00000
     16       8.8406      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8501      1.00000
      2      -4.0413      1.00000
      3      -2.6328      1.00000
      4      -0.8069      1.00000
      5       0.1450      1.00000
      6       0.7804      1.00000
      7       1.6835      1.00000
      8       2.6293      1.00000
      9       4.1575     -0.00000
     10       4.3608     -0.00000
     11       5.0585     -0.00000
     12       5.7893     -0.00000
     13       6.5980     -0.00000
     14       7.3658     -0.00000
     15       7.4774     -0.00000
     16       8.9152      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8501      1.00000
      2      -4.0413      1.00000
      3      -2.6328      1.00000
      4      -0.8069      1.00000
      5       0.1450      1.00000
      6       0.7804      1.00000
      7       1.6835      1.00000
      8       2.6293      1.00000
      9       4.1575     -0.00000
     10       4.3608     -0.00000
     11       5.0585     -0.00000
     12       5.7893     -0.00000
     13       6.5980     -0.00000
     14       7.3658     -0.00000
     15       7.4774     -0.00000
     16       8.9337      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6452      1.00000
      2      -0.6413      1.00000
      3      -0.6217      1.00000
      4       0.0951      1.00000
      5       0.1342      1.00000
      6       0.1401      1.00000
      7       1.1902      1.00000
      8       1.2002      1.00000
      9       1.8484      1.00000
     10       2.7540      1.00006
     11       4.1660     -0.00000
     12       4.1690     -0.00000
     13       5.9046     -0.00000
     14       5.9173     -0.00000
     15       5.9342     -0.00000
     16       8.0675     -0.00000
 Fermi energy:         3.3700222471

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7120      1.00000
      2      -9.9164      1.00000
      3      -8.5000      1.00000
      4      -6.6854      1.00000
      5      -4.3996      1.00000
      6      -1.5468      1.00000
      7       1.4949      1.00000
      8       4.5419     -0.00000
      9       5.3386     -0.00000
     10       7.8883     -0.00000
     11       7.9201     -0.00000
     12      11.8694      0.00000
     13      12.1278      0.00000
     14      16.2246      0.00000
     15      16.2316      0.00000
     16      16.2478      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8777      1.00000
      2      -9.0799      1.00000
      3      -7.6612      1.00000
      4      -5.8354      1.00000
      5      -3.5380      1.00000
      6      -0.7001      1.00000
      7       2.3443      1.00000
      8       5.2636     -0.00000
      9       6.0332     -0.00000
     10       8.4619     -0.00000
     11       8.5778     -0.00000
     12       9.8413      0.00000
     13      10.3490      0.00000
     14      11.4721      0.00000
     15      12.4703      0.00000
     16      12.7697      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8777      1.00000
      2      -9.0799      1.00000
      3      -7.6612      1.00000
      4      -5.8354      1.00000
      5      -3.5380      1.00000
      6      -0.7001      1.00000
      7       2.3443      1.00000
      8       5.2636     -0.00000
      9       6.0332     -0.00000
     10       8.4619     -0.00000
     11       8.5778     -0.00000
     12       9.8413      0.00000
     13      10.3490      0.00000
     14      11.4721      0.00000
     15      12.4702      0.00000
     16      12.7688      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8777      1.00000
      2      -9.0799      1.00000
      3      -7.6612      1.00000
      4      -5.8354      1.00000
      5      -3.5380      1.00000
      6      -0.7001      1.00000
      7       2.3443      1.00000
      8       5.2636     -0.00000
      9       6.0332     -0.00000
     10       8.4619     -0.00000
     11       8.5778     -0.00000
     12       9.8413      0.00000
     13      10.3490      0.00000
     14      11.4721      0.00000
     15      12.4703      0.00000
     16      12.7680      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3710      1.00000
      2      -6.5641      1.00000
      3      -5.1423      1.00000
      4      -3.2900      1.00000
      5      -1.0039      1.00000
      6       1.6598      1.00000
      7       2.6736      1.00000
      8       3.6040     -0.03494
      9       4.8488     -0.00000
     10       5.0618     -0.00000
     11       6.6029     -0.00000
     12       7.5767     -0.00000
     13       8.1419     -0.00000
     14       8.6406     -0.00000
     15      10.4863      0.00000
     16      10.7681      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3710      1.00000
      2      -6.5641      1.00000
      3      -5.1423      1.00000
      4      -3.2900      1.00000
      5      -1.0039      1.00000
      6       1.6598      1.00000
      7       2.6736      1.00000
      8       3.6040     -0.03494
      9       4.8488     -0.00000
     10       5.0618     -0.00000
     11       6.6029     -0.00000
     12       7.5767     -0.00000
     13       8.1419     -0.00000
     14       8.6406     -0.00000
     15      10.4863      0.00000
     16      10.7673      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3710      1.00000
      2      -6.5641      1.00000
      3      -5.1423      1.00000
      4      -3.2900      1.00000
      5      -1.0039      1.00000
      6       1.6598      1.00000
      7       2.6736      1.00000
      8       3.6040     -0.03494
      9       4.8488     -0.00000
     10       5.0618     -0.00000
     11       6.6029     -0.00000
     12       7.5767     -0.00000
     13       8.1419     -0.00000
     14       8.6406     -0.00000
     15      10.4864      0.00000
     16      10.7676      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.1827      1.00000
      2      -3.1763      1.00000
      3      -2.3759      1.00000
      4      -2.3464      1.00000
      5      -1.1927      1.00000
      6      -0.8077      1.00000
      7       0.7287      1.00000
      8       1.4488      1.00000
      9       3.2815      0.83737
     10       3.4368      0.23417
     11       5.7265     -0.00000
     12       6.0473     -0.00000
     13       8.2752     -0.00000
     14       8.8058     -0.00000
     15      10.4492      0.00000
     16      10.5622      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1827      1.00000
      2      -3.1763      1.00000
      3      -2.3759      1.00000
      4      -2.3464      1.00000
      5      -1.1927      1.00000
      6      -0.8077      1.00000
      7       0.7287      1.00000
      8       1.4488      1.00000
      9       3.2815      0.83737
     10       3.4368      0.23417
     11       5.7265     -0.00000
     12       6.0473     -0.00000
     13       8.2752     -0.00000
     14       8.8058     -0.00000
     15      10.4492      0.00000
     16      10.5622      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1827      1.00000
      2      -3.1763      1.00000
      3      -2.3759      1.00000
      4      -2.3464      1.00000
      5      -1.1927      1.00000
      6      -0.8077      1.00000
      7       0.7287      1.00000
      8       1.4488      1.00000
      9       3.2815      0.83737
     10       3.4368      0.23418
     11       5.7265     -0.00000
     12       6.0473     -0.00000
     13       8.2752     -0.00000
     14       8.8058     -0.00000
     15      10.4492      0.00000
     16      10.5622      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2070      1.00000
      2      -7.4044      1.00000
      3      -5.9826      1.00000
      4      -4.1353      1.00000
      5      -1.8317      1.00000
      6       0.9686      1.00000
      7       3.8838     -0.00085
      8       6.1101     -0.00000
      9       6.6264     -0.00000
     10       7.3202     -0.00000
     11       7.3490     -0.00000
     12       7.5376     -0.00000
     13       7.5464     -0.00000
     14       8.4627     -0.00000
     15       8.8300      0.00000
     16      10.0180      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2070      1.00000
      2      -7.4044      1.00000
      3      -5.9826      1.00000
      4      -4.1353      1.00000
      5      -1.8317      1.00000
      6       0.9686      1.00000
      7       3.8838     -0.00085
      8       6.1101     -0.00000
      9       6.6264     -0.00000
     10       7.3202     -0.00000
     11       7.3490     -0.00000
     12       7.5376     -0.00000
     13       7.5464     -0.00000
     14       8.4627     -0.00000
     15       8.8300      0.00000
     16      10.0171      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2070      1.00000
      2      -7.4044      1.00000
      3      -5.9826      1.00000
      4      -4.1353      1.00000
      5      -1.8317      1.00000
      6       0.9686      1.00000
      7       3.8838     -0.00085
      8       6.1101     -0.00000
      9       6.6264     -0.00000
     10       7.3202     -0.00000
     11       7.3490     -0.00000
     12       7.5376     -0.00000
     13       7.5464     -0.00000
     14       8.4627     -0.00000
     15       8.8300      0.00000
     16      10.0335      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8501      1.00000
      2      -4.0412      1.00000
      3      -2.6328      1.00000
      4      -0.8069      1.00000
      5       0.1450      1.00000
      6       0.7804      1.00000
      7       1.6835      1.00000
      8       2.6293      1.00000
      9       4.1575     -0.00000
     10       4.3608     -0.00000
     11       5.0585     -0.00000
     12       5.7893     -0.00000
     13       6.5980     -0.00000
     14       7.3658     -0.00000
     15       7.4774     -0.00000
     16       8.8472      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8501      1.00000
      2      -4.0413      1.00000
      3      -2.6328      1.00000
      4      -0.8069      1.00000
      5       0.1450      1.00000
      6       0.7804      1.00000
      7       1.6835      1.00000
      8       2.6293      1.00000
      9       4.1575     -0.00000
     10       4.3608     -0.00000
     11       5.0585     -0.00000
     12       5.7893     -0.00000
     13       6.5980     -0.00000
     14       7.3658     -0.00000
     15       7.4774     -0.00000
     16       8.8414      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8501      1.00000
      2      -4.0413      1.00000
      3      -2.6328      1.00000
      4      -0.8069      1.00000
      5       0.1450      1.00000
      6       0.7804      1.00000
      7       1.6835      1.00000
      8       2.6293      1.00000
      9       4.1575     -0.00000
     10       4.3608     -0.00000
     11       5.0585     -0.00000
     12       5.7893     -0.00000
     13       6.5980     -0.00000
     14       7.3658     -0.00000
     15       7.4774     -0.00000
     16       8.8443      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8501      1.00000
      2      -4.0412      1.00000
      3      -2.6328      1.00000
      4      -0.8069      1.00000
      5       0.1450      1.00000
      6       0.7804      1.00000
      7       1.6835      1.00000
      8       2.6293      1.00000
      9       4.1575     -0.00000
     10       4.3608     -0.00000
     11       5.0585     -0.00000
     12       5.7893     -0.00000
     13       6.5980     -0.00000
     14       7.3658     -0.00000
     15       7.4774     -0.00000
     16       8.8635      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8501      1.00000
      2      -4.0413      1.00000
      3      -2.6328      1.00000
      4      -0.8069      1.00000
      5       0.1450      1.00000
      6       0.7804      1.00000
      7       1.6835      1.00000
      8       2.6293      1.00000
      9       4.1575     -0.00000
     10       4.3608     -0.00000
     11       5.0585     -0.00000
     12       5.7893     -0.00000
     13       6.5980     -0.00000
     14       7.3658     -0.00000
     15       7.4774     -0.00000
     16       8.8419      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8501      1.00000
      2      -4.0412      1.00000
      3      -2.6328      1.00000
      4      -0.8069      1.00000
      5       0.1450      1.00000
      6       0.7804      1.00000
      7       1.6835      1.00000
      8       2.6293      1.00000
      9       4.1575     -0.00000
     10       4.3608     -0.00000
     11       5.0585     -0.00000
     12       5.7893     -0.00000
     13       6.5980     -0.00000
     14       7.3658     -0.00000
     15       7.4774     -0.00000
     16       8.8525      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6452      1.00000
      2      -0.6413      1.00000
      3      -0.6217      1.00000
      4       0.0951      1.00000
      5       0.1342      1.00000
      6       0.1401      1.00000
      7       1.1902      1.00000
      8       1.2002      1.00000
      9       1.8484      1.00000
     10       2.7540      1.00006
     11       4.1660     -0.00000
     12       4.1690     -0.00000
     13       5.9046     -0.00000
     14       5.9173     -0.00000
     15       5.9342     -0.00000
     16       8.0660     -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  23.485   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.758   0.000   0.000
 -0.006  -0.010   0.000   5.469   0.000   0.000  15.766   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.758
 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  23.485   0.000  -0.003  -0.000   0.000  -0.010  -0.000
 -0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.758   0.000   0.000
 -0.006  -0.010   0.000   5.469   0.000   0.000  15.766   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
117.590 -62.794  -0.000  -0.199   0.000   0.000  -0.004  -0.000
-62.794  33.533   0.000   0.097  -0.000  -0.000   0.003   0.000
 -0.000   0.000   2.090  -0.000   0.000  -0.324   0.000  -0.000
 -0.199   0.097  -0.000   1.616  -0.000   0.000  -0.249   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
 -0.004   0.003   0.000  -0.249   0.000  -0.000   0.038  -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     33.2358: real time     33.4714
    FORNL :  cpu time      0.3827: real time      0.3875
    FORCOR:  cpu time      1.9702: real time      1.9808
    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
 -----------------------------------------------------------------------------------------------
   0.246E-04 0.188E-05 0.178E+03   0.455E-13 0.264E-13 -.177E+03   -.291E-04 -.221E-05 -.100E+01
   0.934E-05 -.395E-05 0.874E+02   -.828E-14 0.133E-14 -.883E+02   -.383E-05 0.432E-05 0.840E+00
   0.332E-05 -.895E-07 -.381E+00   -.124E-12 -.744E-13 0.357E+00   -.637E-05 0.267E-05 0.450E-01
   0.187E-04 -.541E-05 -.875E+02   0.124E-12 0.777E-13 0.884E+02   -.172E-04 0.842E-05 -.853E+00
   0.519E-04 -.192E-04 -.177E+03   -.468E-13 -.279E-13 0.176E+03   -.608E-04 0.213E-04 0.967E+00
 -----------------------------------------------------------------------------------------------
   0.114E-03 -.289E-04 0.151E-01   -.971E-14 0.313E-14 0.000E+00   -.117E-03 0.345E-04 -.124E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000002     -0.000001     -0.018714
      0.00000      0.00000      2.36373         0.000007     -0.000001      0.008751
      1.42873      0.82488      4.74272        -0.000002      0.000001      0.016739
      2.85746      1.64976      7.13216         0.000004      0.000002      0.005287
      0.00000      0.00000      9.50672        -0.000007      0.000000     -0.012063
 -----------------------------------------------------------------------------------
    total drift:                               -0.000008      0.000007      0.013731


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.15389612 eV

  energy  without entropy=      -14.15260101  energy(sigma->0) =      -14.15346442
 
 d Force = 0.5437817E-04[ 0.251E-04, 0.836E-04]  d Energy = 0.4461539E-04 0.976E-05
 d Force = 0.1314107E+01[ 0.131E+01, 0.131E+01]  d Ewald  = 0.1314107E+01-0.603E-08


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


    POTLOK:  cpu time      1.9684: real time      1.9790


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.256E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  18.2141
 eigenvalue spectrum of G is 18.2141


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


    WAVPRE:  cpu time      0.0061: real time      0.0629
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0343: real time      0.0345
    POTLOK:  cpu time      1.9703: real time      1.9818
    EDDIAG:  cpu time     40.6508: real time     40.9765
    CHARGE:  cpu time      0.1166: real time      0.1177
 writing wavefunctions
     LOOP+:  cpu time    589.9786: real time    594.8354


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


    POTLOK:  cpu time      0.7255: real time      0.7308
    SETDIJ:  cpu time      1.2478: real time      1.2529
    TRIAL :  cpu time     40.8176: real time     41.1450
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1161: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time     42.9111: real time     43.2510

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1855468E-02  (-0.2739330E-02)
 number of electron      15.0000000 magnetization      -0.0000023
 augmentation part       -0.0039514 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.73348498
  -Hartree energ DENC   =      -666.17818663
  -exchange      EXHF   =        33.17240111
  -V(xc)+E(xc)   XCENC  =       -83.61019954
  PAW double counting   =    104307.08199631  -104206.12709474
  entropy T*S    EENTRO =        -0.00145283
  eigenvalues    EBANDS =       -34.80441494
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15203144 eV

  energy without entropy =      -14.15057861  energy(sigma->0) =      -14.15154716
  exchange ACFDT corr.  =        -0.00325127  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7253: real time      0.7306
    SETDIJ:  cpu time      1.2390: real time      1.2445
    TRIAL :  cpu time     40.6736: real time     40.9999
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1167: real time      0.1179
    --------------------------------------------
      LOOP:  cpu time     42.7565: real time     43.0947

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3821341E-03  (-0.1713383E-02)
 number of electron      15.0000000 magnetization      -0.0000025
 augmentation part       -0.0039466 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.73348498
  -Hartree energ DENC   =      -666.55386371
  -exchange      EXHF   =        33.17422853
  -V(xc)+E(xc)   XCENC  =       -83.60950685
  PAW double counting   =    104310.83166632  -104209.87683669
  entropy T*S    EENTRO =        -0.00148317
  eigenvalues    EBANDS =       -34.43151759
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15241357 eV

  energy without entropy =      -14.15093040  energy(sigma->0) =      -14.15191918
  exchange ACFDT corr.  =        -0.00328560  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     29(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7244: real time      0.7298
    SETDIJ:  cpu time      1.2401: real time      1.2456
    TRIAL :  cpu time     40.6494: real time     40.9758
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1165: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time     42.7321: real time     43.0703

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9328201E-03  (-0.2443296E-03)
 number of electron      15.0000000 magnetization      -0.0000022
 augmentation part       -0.0039399 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.73348498
  -Hartree energ DENC   =      -666.76203184
  -exchange      EXHF   =        33.17576194
  -V(xc)+E(xc)   XCENC  =       -83.60893950
  PAW double counting   =    104315.06897646  -104214.11414157
  entropy T*S    EENTRO =        -0.00147770
  eigenvalues    EBANDS =       -34.22635795
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15334639 eV

  energy without entropy =      -14.15186870  energy(sigma->0) =      -14.15285383
  exchange ACFDT corr.  =        -0.00330573  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     29(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7290
    SETDIJ:  cpu time      1.2504: real time      1.2560
    TRIAL :  cpu time     40.4083: real time     40.7351
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1168: real time      0.1179
    --------------------------------------------
      LOOP:  cpu time     42.5008: real time     42.8396

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8789764E-04  (-0.6023288E-03)
 number of electron      15.0000000 magnetization      -0.0000015
 augmentation part       -0.0039335 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.73348498
  -Hartree energ DENC   =      -666.71294128
  -exchange      EXHF   =        33.17628538
  -V(xc)+E(xc)   XCENC  =       -83.60875492
  PAW double counting   =    104317.86511182  -104216.91023270
  entropy T*S    EENTRO =        -0.00146244
  eigenvalues    EBANDS =       -34.27629412
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15343429 eV

  energy without entropy =      -14.15197185  energy(sigma->0) =      -14.15294681
  exchange ACFDT corr.  =        -0.00330086  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7243: real time      0.7296
    SETDIJ:  cpu time      1.2486: real time      1.2538
    TRIAL :  cpu time     40.6723: real time     40.9996
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1158: real time      0.1169
    --------------------------------------------
      LOOP:  cpu time     42.7628: real time     43.1017

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1988234E-03  (-0.1646333E-03)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0039291 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.73348498
  -Hartree energ DENC   =      -666.61861552
  -exchange      EXHF   =        33.17626933
  -V(xc)+E(xc)   XCENC  =       -83.60877036
  PAW double counting   =    104319.50425801  -104218.54941222
  entropy T*S    EENTRO =        -0.00145620
  eigenvalues    EBANDS =       -34.37076915
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15363312 eV

  energy without entropy =      -14.15217692  energy(sigma->0) =      -14.15314772
  exchange ACFDT corr.  =        -0.00328970  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     29(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7238: real time      0.7291
    SETDIJ:  cpu time      1.2502: real time      1.2558
    TRIAL :  cpu time     40.5361: real time     40.8632
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1159: real time      0.1171
    --------------------------------------------
      LOOP:  cpu time     42.6284: real time     42.9675

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1198056E-03  (-0.7961565E-04)
 number of electron      15.0000000 magnetization       0.0000002
 augmentation part       -0.0039258 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.73348498
  -Hartree energ DENC   =      -666.61189539
  -exchange      EXHF   =        33.17619893
  -V(xc)+E(xc)   XCENC  =       -83.60879901
  PAW double counting   =    104320.56941267  -104219.61450395
  entropy T*S    EENTRO =        -0.00145511
  eigenvalues    EBANDS =       -34.37757920
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15375292 eV

  energy without entropy =      -14.15229781  energy(sigma->0) =      -14.15326788
  exchange ACFDT corr.  =        -0.00328572  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     29(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7246: real time      0.7299
    SETDIJ:  cpu time      1.2481: real time      1.2534
    TRIAL :  cpu time     40.6395: real time     40.9674
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1160: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time     42.7302: real time     43.0698

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2024634E-04  (-0.9450191E-04)
 number of electron      15.0000000 magnetization       0.0000008
 augmentation part       -0.0039231 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.73348498
  -Hartree energ DENC   =      -666.65125990
  -exchange      EXHF   =        33.17612126
  -V(xc)+E(xc)   XCENC  =       -83.60882423
  PAW double counting   =    104321.47530157  -104220.52033418
  entropy T*S    EENTRO =        -0.00145044
  eigenvalues    EBANDS =       -34.33819181
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15377317 eV

  energy without entropy =      -14.15232273  energy(sigma->0) =      -14.15328969
  exchange ACFDT corr.  =        -0.00328556  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     29(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7243: real time      0.7297
    SETDIJ:  cpu time      1.2486: real time      1.2541
    TRIAL :  cpu time     40.6007: real time     40.9260
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1164: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time     42.6918: real time     43.0292

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4399344E-04  (-0.1913194E-04)
 number of electron      15.0000000 magnetization       0.0000011
 augmentation part       -0.0039211 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.73348498
  -Hartree energ DENC   =      -666.65909982
  -exchange      EXHF   =        33.17597794
  -V(xc)+E(xc)   XCENC  =       -83.60887272
  PAW double counting   =    104322.16452601  -104221.20952697
  entropy T*S    EENTRO =        -0.00144225
  eigenvalues    EBANDS =       -34.33024039
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15381716 eV

  energy without entropy =      -14.15237491  energy(sigma->0) =      -14.15333641
  exchange ACFDT corr.  =        -0.00328256  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     29(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7248: real time      0.7302
    SETDIJ:  cpu time      1.2479: real time      1.2533
    TRIAL :  cpu time     40.4288: real time     40.7521
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1163: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time     42.5194: real time     42.8548

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1632032E-04  (-0.2276451E-04)
 number of electron      15.0000000 magnetization       0.0000012
 augmentation part       -0.0039195 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.73348498
  -Hartree energ DENC   =      -666.63145810
  -exchange      EXHF   =        33.17583680
  -V(xc)+E(xc)   XCENC  =       -83.60892849
  PAW double counting   =    104322.93510619  -104221.98010882
  entropy T*S    EENTRO =        -0.00143582
  eigenvalues    EBANDS =       -34.35770805
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15383348 eV

  energy without entropy =      -14.15239766  energy(sigma->0) =      -14.15335487
  exchange ACFDT corr.  =        -0.00327683  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     29(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7238: real time      0.7291
    SETDIJ:  cpu time      1.2483: real time      1.2538
    TRIAL :  cpu time     40.5386: real time     40.8632
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1164: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time     42.6287: real time     42.9653

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9410491E-05  (-0.1496110E-04)
 number of electron      15.0000000 magnetization       0.0000012
 augmentation part       -0.0039179 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.73348498
  -Hartree energ DENC   =      -666.61105459
  -exchange      EXHF   =        33.17578629
  -V(xc)+E(xc)   XCENC  =       -83.60895378
  PAW double counting   =    104324.24979893  -104223.29481992
  entropy T*S    EENTRO =        -0.00143321
  eigenvalues    EBANDS =       -34.37803323
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15384289 eV

  energy without entropy =      -14.15240968  energy(sigma->0) =      -14.15336516
  exchange ACFDT corr.  =        -0.00327217  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     29(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7241: real time      0.7295
    SETDIJ:  cpu time      1.2498: real time      1.2552
    TRIAL :  cpu time     40.6513: real time     40.9766
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1159: real time      0.1170
    --------------------------------------------
      LOOP:  cpu time     42.7427: real time     43.0801

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1001990E-04  (-0.4812763E-05)
 number of electron      15.0000000 magnetization       0.0000011
 augmentation part       -0.0039165 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.73348498
  -Hartree energ DENC   =      -666.61675103
  -exchange      EXHF   =        33.17583110
  -V(xc)+E(xc)   XCENC  =       -83.60894133
  PAW double counting   =    104326.06533833  -104225.11038572
  entropy T*S    EENTRO =        -0.00143204
  eigenvalues    EBANDS =       -34.37238027
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15385291 eV

  energy without entropy =      -14.15242087  energy(sigma->0) =      -14.15337557
  exchange ACFDT corr.  =        -0.00327014  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     29(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7241: real time      0.7295
    SETDIJ:  cpu time      1.2364: real time      1.2418
    TRIAL :  cpu time     40.4445: real time     40.7685
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.6341: real time     40.9609
    CHARGE:  cpu time      0.1160: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time     83.1569: real time     83.8198

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3616136E-05  (-0.5246171E-05)
 number of electron      15.0000000 magnetization       0.0000011
 augmentation part       -0.0039151 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.73348498
  -Hartree energ DENC   =      -666.63166979
  -exchange      EXHF   =        33.17594264
  -V(xc)+E(xc)   XCENC  =       -83.60891732
  PAW double counting   =    104328.07197259  -104227.11703772
  entropy T*S    EENTRO =        -0.00142981
  eigenvalues    EBANDS =       -34.35754548
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15385653 eV

  energy without entropy =      -14.15242672  energy(sigma->0) =      -14.15337992
  exchange ACFDT corr.  =        -0.00326915  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9449


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7671       2 -69.8546       3 -69.5704       4 -69.8543       5 -69.7671
 
 
 
 E-fermi :   3.3718     XC(G=0):  -5.1365     alpha+bet : -8.9779

 Fermi energy:         3.3718382354

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7212      1.00000
      2      -9.9239      1.00000
      3      -8.5054      1.00000
      4      -6.6873      1.00000
      5      -4.3972      1.00000
      6      -1.5479      1.00000
      7       1.4991      1.00000
      8       4.5476     -0.00000
      9       5.3433     -0.00000
     10       7.8907     -0.00000
     11       7.9245     -0.00000
     12      11.8709      0.00000
     13      12.1313      0.00000
     14      16.2158      0.00000
     15      16.2255      0.00000
     16      16.2386      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8870      1.00000
      2      -9.0873      1.00000
      3      -7.6667      1.00000
      4      -5.8374      1.00000
      5      -3.5356      1.00000
      6      -0.7012      1.00000
      7       2.3484      1.00000
      8       5.2691     -0.00000
      9       6.0379     -0.00000
     10       8.4638     -0.00000
     11       8.5809     -0.00000
     12       9.8343      0.00000
     13      10.3423      0.00000
     14      11.4674      0.00000
     15      12.4722      0.00000
     16      12.7688      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8870      1.00000
      2      -9.0873      1.00000
      3      -7.6667      1.00000
      4      -5.8374      1.00000
      5      -3.5356      1.00000
      6      -0.7012      1.00000
      7       2.3484      1.00000
      8       5.2691     -0.00000
      9       6.0379     -0.00000
     10       8.4638     -0.00000
     11       8.5809     -0.00000
     12       9.8343      0.00000
     13      10.3423      0.00000
     14      11.4674      0.00000
     15      12.4723      0.00000
     16      12.7694      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8870      1.00000
      2      -9.0873      1.00000
      3      -7.6667      1.00000
      4      -5.8374      1.00000
      5      -3.5356      1.00000
      6      -0.7012      1.00000
      7       2.3484      1.00000
      8       5.2691     -0.00000
      9       6.0379     -0.00000
     10       8.4638     -0.00000
     11       8.5809     -0.00000
     12       9.8343      0.00000
     13      10.3423      0.00000
     14      11.4674      0.00000
     15      12.4722      0.00000
     16      12.7697      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3803      1.00000
      2      -6.5715      1.00000
      3      -5.1479      1.00000
      4      -3.2920      1.00000
      5      -1.0016      1.00000
      6       1.6574      1.00000
      7       2.6659      1.00000
      8       3.5974     -0.03374
      9       4.8464     -0.00000
     10       5.0626     -0.00000
     11       6.6012     -0.00000
     12       7.5819     -0.00000
     13       8.1464     -0.00000
     14       8.6429     -0.00000
     15      10.4886      0.00000
     16      10.7710      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3803      1.00000
      2      -6.5715      1.00000
      3      -5.1479      1.00000
      4      -3.2920      1.00000
      5      -1.0016      1.00000
      6       1.6574      1.00000
      7       2.6659      1.00000
      8       3.5974     -0.03374
      9       4.8464     -0.00000
     10       5.0626     -0.00000
     11       6.6012     -0.00000
     12       7.5819     -0.00000
     13       8.1464     -0.00000
     14       8.6429     -0.00000
     15      10.4886      0.00000
     16      10.7708      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3803      1.00000
      2      -6.5715      1.00000
      3      -5.1479      1.00000
      4      -3.2920      1.00000
      5      -1.0016      1.00000
      6       1.6574      1.00000
      7       2.6659      1.00000
      8       3.5974     -0.03374
      9       4.8464     -0.00000
     10       5.0626     -0.00000
     11       6.6012     -0.00000
     12       7.5819     -0.00000
     13       8.1464     -0.00000
     14       8.6429     -0.00000
     15      10.4886      0.00000
     16      10.7718      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.1922      1.00000
      2      -3.1855      1.00000
      3      -2.3835      1.00000
      4      -2.3540      1.00000
      5      -1.1990      1.00000
      6      -0.8127      1.00000
      7       0.7266      1.00000
      8       1.4475      1.00000
      9       3.2842      0.83483
     10       3.4392      0.23428
     11       5.7254     -0.00000
     12       6.0468     -0.00000
     13       8.2797     -0.00000
     14       8.8087     -0.00000
     15      10.4404      0.00000
     16      10.5624      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1922      1.00000
      2      -3.1855      1.00000
      3      -2.3835      1.00000
      4      -2.3540      1.00000
      5      -1.1990      1.00000
      6      -0.8127      1.00000
      7       0.7266      1.00000
      8       1.4475      1.00000
      9       3.2842      0.83481
     10       3.4392      0.23428
     11       5.7254     -0.00000
     12       6.0468     -0.00000
     13       8.2797     -0.00000
     14       8.8087     -0.00000
     15      10.4404      0.00000
     16      10.5624      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1922      1.00000
      2      -3.1855      1.00000
      3      -2.3835      1.00000
      4      -2.3540      1.00000
      5      -1.1990      1.00000
      6      -0.8127      1.00000
      7       0.7266      1.00000
      8       1.4475      1.00000
      9       3.2842      0.83483
     10       3.4392      0.23427
     11       5.7254     -0.00000
     12       6.0468     -0.00000
     13       8.2797     -0.00000
     14       8.8087     -0.00000
     15      10.4404      0.00000
     16      10.5624      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2163      1.00000
      2      -7.4118      1.00000
      3      -5.9882      1.00000
      4      -4.1372      1.00000
      5      -1.8293      1.00000
      6       0.9675      1.00000
      7       3.8869     -0.00083
      8       6.1071     -0.00000
      9       6.6198     -0.00000
     10       7.3159     -0.00000
     11       7.3454     -0.00000
     12       7.5315     -0.00000
     13       7.5495     -0.00000
     14       8.4573     -0.00000
     15       8.8255     -0.00000
     16      10.0443      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2163      1.00000
      2      -7.4118      1.00000
      3      -5.9882      1.00000
      4      -4.1372      1.00000
      5      -1.8293      1.00000
      6       0.9675      1.00000
      7       3.8869     -0.00083
      8       6.1071     -0.00000
      9       6.6198     -0.00000
     10       7.3159     -0.00000
     11       7.3454     -0.00000
     12       7.5315     -0.00000
     13       7.5495     -0.00000
     14       8.4573     -0.00000
     15       8.8255     -0.00000
     16      10.0390      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2163      1.00000
      2      -7.4118      1.00000
      3      -5.9882      1.00000
      4      -4.1372      1.00000
      5      -1.8293      1.00000
      6       0.9675      1.00000
      7       3.8869     -0.00083
      8       6.1071     -0.00000
      9       6.6198     -0.00000
     10       7.3159     -0.00000
     11       7.3454     -0.00000
     12       7.5315     -0.00000
     13       7.5495     -0.00000
     14       8.4573     -0.00000
     15       8.8255     -0.00000
     16      10.0347      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8595      1.00000
      2      -4.0488      1.00000
      3      -2.6385      1.00000
      4      -0.8093      1.00000
      5       0.1359      1.00000
      6       0.7749      1.00000
      7       1.6825      1.00000
      8       2.6254      1.00000
      9       4.1550     -0.00000
     10       4.3589     -0.00000
     11       5.0512     -0.00000
     12       5.7846     -0.00000
     13       6.5979     -0.00000
     14       7.3685     -0.00000
     15       7.4754     -0.00000
     16       8.8491      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8595      1.00000
      2      -4.0488      1.00000
      3      -2.6385      1.00000
      4      -0.8093      1.00000
      5       0.1360      1.00000
      6       0.7749      1.00000
      7       1.6825      1.00000
      8       2.6254      1.00000
      9       4.1550     -0.00000
     10       4.3589     -0.00000
     11       5.0512     -0.00000
     12       5.7846     -0.00000
     13       6.5979     -0.00000
     14       7.3685     -0.00000
     15       7.4754     -0.00000
     16       8.8488      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8595      1.00000
      2      -4.0488      1.00000
      3      -2.6385      1.00000
      4      -0.8093      1.00000
      5       0.1359      1.00000
      6       0.7749      1.00000
      7       1.6825      1.00000
      8       2.6254      1.00000
      9       4.1550     -0.00000
     10       4.3589     -0.00000
     11       5.0512     -0.00000
     12       5.7846     -0.00000
     13       6.5979     -0.00000
     14       7.3685     -0.00000
     15       7.4754     -0.00000
     16       8.9053      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8595      1.00000
      2      -4.0488      1.00000
      3      -2.6385      1.00000
      4      -0.8093      1.00000
      5       0.1360      1.00000
      6       0.7749      1.00000
      7       1.6825      1.00000
      8       2.6254      1.00000
      9       4.1550     -0.00000
     10       4.3589     -0.00000
     11       5.0512     -0.00000
     12       5.7846     -0.00000
     13       6.5979     -0.00000
     14       7.3685     -0.00000
     15       7.4754     -0.00000
     16       8.8405      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8595      1.00000
      2      -4.0488      1.00000
      3      -2.6385      1.00000
      4      -0.8093      1.00000
      5       0.1359      1.00000
      6       0.7749      1.00000
      7       1.6825      1.00000
      8       2.6254      1.00000
      9       4.1550     -0.00000
     10       4.3589     -0.00000
     11       5.0512     -0.00000
     12       5.7846     -0.00000
     13       6.5979     -0.00000
     14       7.3685     -0.00000
     15       7.4754     -0.00000
     16       8.9117      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8595      1.00000
      2      -4.0488      1.00000
      3      -2.6385      1.00000
      4      -0.8093      1.00000
      5       0.1360      1.00000
      6       0.7749      1.00000
      7       1.6825      1.00000
      8       2.6254      1.00000
      9       4.1550     -0.00000
     10       4.3589     -0.00000
     11       5.0512     -0.00000
     12       5.7846     -0.00000
     13       6.5979     -0.00000
     14       7.3685     -0.00000
     15       7.4754     -0.00000
     16       8.9317      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6549      1.00000
      2      -0.6502      1.00000
      3      -0.6308      1.00000
      4       0.0876      1.00000
      5       0.1263      1.00000
      6       0.1330      1.00000
      7       1.1832      1.00000
      8       1.1943      1.00000
      9       1.8444      1.00000
     10       2.7519      1.00005
     11       4.1636     -0.00000
     12       4.1691     -0.00000
     13       5.9078     -0.00000
     14       5.9194     -0.00000
     15       5.9365     -0.00000
     16       8.0670     -0.00000
 Fermi energy:         3.3718382354

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7212      1.00000
      2      -9.9239      1.00000
      3      -8.5054      1.00000
      4      -6.6873      1.00000
      5      -4.3972      1.00000
      6      -1.5479      1.00000
      7       1.4991      1.00000
      8       4.5476     -0.00000
      9       5.3433     -0.00000
     10       7.8907     -0.00000
     11       7.9245     -0.00000
     12      11.8709      0.00000
     13      12.1313      0.00000
     14      16.2157      0.00000
     15      16.2227      0.00000
     16      16.2390      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8870      1.00000
      2      -9.0873      1.00000
      3      -7.6667      1.00000
      4      -5.8374      1.00000
      5      -3.5356      1.00000
      6      -0.7012      1.00000
      7       2.3484      1.00000
      8       5.2691     -0.00000
      9       6.0378     -0.00000
     10       8.4638     -0.00000
     11       8.5809     -0.00000
     12       9.8343      0.00000
     13      10.3423      0.00000
     14      11.4674      0.00000
     15      12.4723      0.00000
     16      12.7700      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8870      1.00000
      2      -9.0873      1.00000
      3      -7.6667      1.00000
      4      -5.8374      1.00000
      5      -3.5356      1.00000
      6      -0.7012      1.00000
      7       2.3484      1.00000
      8       5.2691     -0.00000
      9       6.0378     -0.00000
     10       8.4638     -0.00000
     11       8.5809     -0.00000
     12       9.8343      0.00000
     13      10.3423      0.00000
     14      11.4674      0.00000
     15      12.4722      0.00000
     16      12.7693      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8870      1.00000
      2      -9.0873      1.00000
      3      -7.6667      1.00000
      4      -5.8374      1.00000
      5      -3.5356      1.00000
      6      -0.7012      1.00000
      7       2.3484      1.00000
      8       5.2691     -0.00000
      9       6.0378     -0.00000
     10       8.4638     -0.00000
     11       8.5809     -0.00000
     12       9.8343      0.00000
     13      10.3423      0.00000
     14      11.4674      0.00000
     15      12.4722      0.00000
     16      12.7689      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3803      1.00000
      2      -6.5715      1.00000
      3      -5.1479      1.00000
      4      -3.2920      1.00000
      5      -1.0016      1.00000
      6       1.6574      1.00000
      7       2.6659      1.00000
      8       3.5974     -0.03374
      9       4.8464     -0.00000
     10       5.0626     -0.00000
     11       6.6012     -0.00000
     12       7.5819     -0.00000
     13       8.1464     -0.00000
     14       8.6429     -0.00000
     15      10.4886      0.00000
     16      10.7714      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3803      1.00000
      2      -6.5715      1.00000
      3      -5.1479      1.00000
      4      -3.2920      1.00000
      5      -1.0016      1.00000
      6       1.6574      1.00000
      7       2.6659      1.00000
      8       3.5974     -0.03374
      9       4.8464     -0.00000
     10       5.0626     -0.00000
     11       6.6012     -0.00000
     12       7.5819     -0.00000
     13       8.1464     -0.00000
     14       8.6429     -0.00000
     15      10.4886      0.00000
     16      10.7707      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3803      1.00000
      2      -6.5715      1.00000
      3      -5.1479      1.00000
      4      -3.2920      1.00000
      5      -1.0016      1.00000
      6       1.6574      1.00000
      7       2.6659      1.00000
      8       3.5974     -0.03374
      9       4.8464     -0.00000
     10       5.0626     -0.00000
     11       6.6012     -0.00000
     12       7.5819     -0.00000
     13       8.1464     -0.00000
     14       8.6429     -0.00000
     15      10.4886      0.00000
     16      10.7709      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.1922      1.00000
      2      -3.1855      1.00000
      3      -2.3835      1.00000
      4      -2.3540      1.00000
      5      -1.1990      1.00000
      6      -0.8127      1.00000
      7       0.7266      1.00000
      8       1.4475      1.00000
      9       3.2842      0.83482
     10       3.4392      0.23427
     11       5.7254     -0.00000
     12       6.0468     -0.00000
     13       8.2797     -0.00000
     14       8.8087     -0.00000
     15      10.4404      0.00000
     16      10.5624      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1922      1.00000
      2      -3.1855      1.00000
      3      -2.3835      1.00000
      4      -2.3540      1.00000
      5      -1.1990      1.00000
      6      -0.8127      1.00000
      7       0.7266      1.00000
      8       1.4475      1.00000
      9       3.2842      0.83481
     10       3.4392      0.23427
     11       5.7254     -0.00000
     12       6.0468     -0.00000
     13       8.2797     -0.00000
     14       8.8087     -0.00000
     15      10.4404      0.00000
     16      10.5624      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1922      1.00000
      2      -3.1855      1.00000
      3      -2.3835      1.00000
      4      -2.3540      1.00000
      5      -1.1990      1.00000
      6      -0.8127      1.00000
      7       0.7266      1.00000
      8       1.4475      1.00000
      9       3.2842      0.83481
     10       3.4392      0.23428
     11       5.7254     -0.00000
     12       6.0468     -0.00000
     13       8.2797     -0.00000
     14       8.8087     -0.00000
     15      10.4404      0.00000
     16      10.5624      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2163      1.00000
      2      -7.4118      1.00000
      3      -5.9882      1.00000
      4      -4.1372      1.00000
      5      -1.8293      1.00000
      6       0.9675      1.00000
      7       3.8869     -0.00083
      8       6.1071     -0.00000
      9       6.6198     -0.00000
     10       7.3159     -0.00000
     11       7.3453     -0.00000
     12       7.5315     -0.00000
     13       7.5495     -0.00000
     14       8.4573     -0.00000
     15       8.8255     -0.00000
     16      10.0211      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2163      1.00000
      2      -7.4118      1.00000
      3      -5.9882      1.00000
      4      -4.1372      1.00000
      5      -1.8293      1.00000
      6       0.9675      1.00000
      7       3.8869     -0.00083
      8       6.1071     -0.00000
      9       6.6198     -0.00000
     10       7.3159     -0.00000
     11       7.3453     -0.00000
     12       7.5315     -0.00000
     13       7.5495     -0.00000
     14       8.4573     -0.00000
     15       8.8255     -0.00000
     16      10.0201      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2163      1.00000
      2      -7.4118      1.00000
      3      -5.9882      1.00000
      4      -4.1372      1.00000
      5      -1.8293      1.00000
      6       0.9675      1.00000
      7       3.8869     -0.00083
      8       6.1071     -0.00000
      9       6.6198     -0.00000
     10       7.3159     -0.00000
     11       7.3453     -0.00000
     12       7.5315     -0.00000
     13       7.5495     -0.00000
     14       8.4573     -0.00000
     15       8.8255     -0.00000
     16      10.0357      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8595      1.00000
      2      -4.0488      1.00000
      3      -2.6385      1.00000
      4      -0.8093      1.00000
      5       0.1359      1.00000
      6       0.7749      1.00000
      7       1.6825      1.00000
      8       2.6254      1.00000
      9       4.1550     -0.00000
     10       4.3589     -0.00000
     11       5.0512     -0.00000
     12       5.7846     -0.00000
     13       6.5979     -0.00000
     14       7.3685     -0.00000
     15       7.4754     -0.00000
     16       8.8459      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8595      1.00000
      2      -4.0488      1.00000
      3      -2.6385      1.00000
      4      -0.8093      1.00000
      5       0.1359      1.00000
      6       0.7749      1.00000
      7       1.6825      1.00000
      8       2.6254      1.00000
      9       4.1550     -0.00000
     10       4.3589     -0.00000
     11       5.0512     -0.00000
     12       5.7846     -0.00000
     13       6.5979     -0.00000
     14       7.3685     -0.00000
     15       7.4754     -0.00000
     16       8.8410      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8595      1.00000
      2      -4.0488      1.00000
      3      -2.6385      1.00000
      4      -0.8093      1.00000
      5       0.1359      1.00000
      6       0.7749      1.00000
      7       1.6825      1.00000
      8       2.6254      1.00000
      9       4.1550     -0.00000
     10       4.3589     -0.00000
     11       5.0512     -0.00000
     12       5.7846     -0.00000
     13       6.5979     -0.00000
     14       7.3685     -0.00000
     15       7.4754     -0.00000
     16       8.8439      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8595      1.00000
      2      -4.0488      1.00000
      3      -2.6385      1.00000
      4      -0.8093      1.00000
      5       0.1359      1.00000
      6       0.7749      1.00000
      7       1.6825      1.00000
      8       2.6254      1.00000
      9       4.1550     -0.00000
     10       4.3589     -0.00000
     11       5.0512     -0.00000
     12       5.7846     -0.00000
     13       6.5979     -0.00000
     14       7.3685     -0.00000
     15       7.4754     -0.00000
     16       8.8608      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8595      1.00000
      2      -4.0488      1.00000
      3      -2.6385      1.00000
      4      -0.8093      1.00000
      5       0.1359      1.00000
      6       0.7749      1.00000
      7       1.6825      1.00000
      8       2.6254      1.00000
      9       4.1550     -0.00000
     10       4.3589     -0.00000
     11       5.0512     -0.00000
     12       5.7846     -0.00000
     13       6.5979     -0.00000
     14       7.3685     -0.00000
     15       7.4754     -0.00000
     16       8.8415      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8595      1.00000
      2      -4.0488      1.00000
      3      -2.6385      1.00000
      4      -0.8093      1.00000
      5       0.1359      1.00000
      6       0.7749      1.00000
      7       1.6825      1.00000
      8       2.6254      1.00000
      9       4.1550     -0.00000
     10       4.3589     -0.00000
     11       5.0512     -0.00000
     12       5.7846     -0.00000
     13       6.5979     -0.00000
     14       7.3685     -0.00000
     15       7.4754     -0.00000
     16       8.8513      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6549      1.00000
      2      -0.6502      1.00000
      3      -0.6308      1.00000
      4       0.0876      1.00000
      5       0.1263      1.00000
      6       0.1330      1.00000
      7       1.1832      1.00000
      8       1.1943      1.00000
      9       1.8444      1.00000
     10       2.7519      1.00005
     11       4.1636     -0.00000
     12       4.1691     -0.00000
     13       5.9078     -0.00000
     14       5.9195     -0.00000
     15       5.9365     -0.00000
     16       8.0656     -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   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.758   0.000   0.000
 -0.006  -0.010   0.000   5.469   0.000   0.000  15.766   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.758
 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   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469   0.000  -0.000  15.766   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
117.584 -62.791   0.000  -0.195   0.000  -0.000  -0.004  -0.000
-62.791  33.532  -0.000   0.095  -0.000   0.000   0.004   0.000
  0.000  -0.000   2.090  -0.000   0.000  -0.324   0.000  -0.000
 -0.195   0.095  -0.000   1.619  -0.000  -0.000  -0.249   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
 -0.004   0.004   0.000  -0.249   0.000  -0.000   0.038  -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     33.3180: real time     33.5542
    FORNL :  cpu time      0.3826: real time      0.3873
    FORCOR:  cpu time      1.9639: real time      1.9745
    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
 -----------------------------------------------------------------------------------------------
   0.104E-04 -.308E-05 0.178E+03   0.420E-13 0.249E-13 -.177E+03   -.109E-04 0.363E-05 -.101E+01
   -.620E-05 -.503E-06 0.875E+02   -.671E-14 -.196E-14 -.884E+02   0.471E-05 0.103E-05 0.843E+00
   0.108E-05 -.136E-05 -.380E+00   -.116E-12 -.651E-13 0.342E+00   0.150E-06 0.791E-06 0.473E-01
   -.153E-04 0.767E-06 -.876E+02   0.115E-12 0.673E-13 0.885E+02   0.150E-04 -.255E-05 -.850E+00
   -.394E-04 0.172E-04 -.178E+03   -.444E-13 -.219E-13 0.177E+03   0.449E-04 -.192E-04 0.984E+00
 -----------------------------------------------------------------------------------------------
   -.517E-04 0.141E-04 -.149E-01   -.971E-14 0.313E-14 -.568E-13   0.539E-04 -.163E-04 0.150E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001      0.000001     -0.019314
      0.00000      0.00000      2.36205        -0.000003      0.000001      0.005561
      1.42873      0.82488      4.73964         0.000000     -0.000000      0.007978
      2.85746      1.64976      7.12723        -0.000001     -0.000001      0.001655
      0.00000      0.00000      9.49967         0.000004     -0.000001      0.004120
 -----------------------------------------------------------------------------------
    total drift:                                0.000004     -0.000003      0.001645


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.15385653 eV

  energy  without entropy=      -14.15242672  energy(sigma->0) =      -14.15337992
 
 d Force =-0.3929512E-04[-0.711E-04,-0.745E-05]  d Energy =-0.3959530E-04 0.300E-06
 d Force =-0.1531544E+01[-0.153E+01,-0.153E+01]  d Ewald  =-0.1531544E+01 0.982E-08


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


    POTLOK:  cpu time      1.9707: real time      1.9815


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.551E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.6462
 eigenvalue spectrum of G is  3.6462


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


    WAVPRE:  cpu time      0.0060: real time      0.0524
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0342: real time      0.0344
    POTLOK:  cpu time      1.9712: real time      1.9825
    EDDIAG:  cpu time     40.6487: real time     40.9686
    CHARGE:  cpu time      0.1162: real time      0.1174
 writing wavefunctions
     LOOP+:  cpu time    633.4242: real time    638.6355


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


    POTLOK:  cpu time      0.7266: real time      0.7321
    SETDIJ:  cpu time      1.2460: real time      1.2511
    TRIAL :  cpu time     40.9005: real time     41.2292
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1161: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time     42.9934: real time     43.3346

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2052634E-03  (-0.8556179E-03)
 number of electron      15.0000000 magnetization       0.0000011
 augmentation part       -0.0039122 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.81890920
  -Hartree energ DENC   =      -666.62215024
  -exchange      EXHF   =        33.17586625
  -V(xc)+E(xc)   XCENC  =       -83.60895191
  PAW double counting   =    104330.84858503  -104229.89367171
  entropy T*S    EENTRO =        -0.00141508
  eigenvalues    EBANDS =       -34.45221459
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15364765 eV

  energy without entropy =      -14.15223256  energy(sigma->0) =      -14.15317595
  exchange ACFDT corr.  =        -0.00324849  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7293
    SETDIJ:  cpu time      1.2492: real time      1.2542
    TRIAL :  cpu time     40.6302: real time     40.9562
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1169: real time      0.1180
    --------------------------------------------
      LOOP:  cpu time     42.7220: real time     43.0596

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2620927E-04  (-0.5118094E-03)
 number of electron      15.0000000 magnetization       0.0000010
 augmentation part       -0.0039125 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.81890920
  -Hartree energ DENC   =      -666.71605096
  -exchange      EXHF   =        33.17615318
  -V(xc)+E(xc)   XCENC  =       -83.60884519
  PAW double counting   =    104331.96589939  -104231.01097413
  entropy T*S    EENTRO =        -0.00141921
  eigenvalues    EBANDS =       -34.35868210
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15362144 eV

  energy without entropy =      -14.15220223  energy(sigma->0) =      -14.15314837
  exchange ACFDT corr.  =        -0.00325658  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     30(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7240: real time      0.7293
    SETDIJ:  cpu time      1.2484: real time      1.2535
    TRIAL :  cpu time     40.6828: real time     41.0083
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1162: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time     42.7730: real time     43.1100

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2350878E-03  ( 0.1060474E-04)
 number of electron      15.0000000 magnetization       0.0000010
 augmentation part       -0.0039124 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.81890920
  -Hartree energ DENC   =      -666.75875213
  -exchange      EXHF   =        33.17629289
  -V(xc)+E(xc)   XCENC  =       -83.60878802
  PAW double counting   =    104332.36788307  -104231.41298273
  entropy T*S    EENTRO =        -0.00141403
  eigenvalues    EBANDS =       -34.31638384
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15385653 eV

  energy without entropy =      -14.15244249  energy(sigma->0) =      -14.15338518
  exchange ACFDT corr.  =        -0.00325936  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     30(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7292
    SETDIJ:  cpu time      1.2456: real time      1.2506
    TRIAL :  cpu time     40.7856: real time     41.1060
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1167: real time      0.1179
    --------------------------------------------
      LOOP:  cpu time     42.8737: real time     43.2057

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4866321E-04  (-0.1771416E-03)
 number of electron      15.0000000 magnetization       0.0000009
 augmentation part       -0.0039124 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.81890920
  -Hartree energ DENC   =      -666.72951006
  -exchange      EXHF   =        33.17625136
  -V(xc)+E(xc)   XCENC  =       -83.60880379
  PAW double counting   =    104332.42257069  -104231.46767510
  entropy T*S    EENTRO =        -0.00140831
  eigenvalues    EBANDS =       -34.34552037
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15380786 eV

  energy without entropy =      -14.15239955  energy(sigma->0) =      -14.15333843
  exchange ACFDT corr.  =        -0.00325554  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     30(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7242: real time      0.7296
    SETDIJ:  cpu time      1.2470: real time      1.2520
    TRIAL :  cpu time     40.7793: real time     41.1042
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.1165: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time     42.8687: real time     43.2051

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3233356E-04  (-0.3369843E-04)
 number of electron      15.0000000 magnetization       0.0000009
 augmentation part       -0.0039123 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.81890920
  -Hartree energ DENC   =      -666.69592275
  -exchange      EXHF   =        33.17619402
  -V(xc)+E(xc)   XCENC  =       -83.60882835
  PAW double counting   =    104332.58267140  -104231.62776519
  entropy T*S    EENTRO =        -0.00140710
  eigenvalues    EBANDS =       -34.37907446
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15384020 eV

  energy without entropy =      -14.15243309  energy(sigma->0) =      -14.15337116
  exchange ACFDT corr.  =        -0.00325143  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     30(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7245: real time      0.7299
    SETDIJ:  cpu time      1.2417: real time      1.2468
    TRIAL :  cpu time     40.4416: real time     40.7684
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1163: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time     42.5256: real time     42.8642

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2134946E-04  (-0.1126930E-04)
 number of electron      15.0000000 magnetization       0.0000009
 augmentation part       -0.0039124 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.81890920
  -Hartree energ DENC   =      -666.69805369
  -exchange      EXHF   =        33.17620414
  -V(xc)+E(xc)   XCENC  =       -83.60882354
  PAW double counting   =    104332.80492309  -104231.85002593
  entropy T*S    EENTRO =        -0.00140800
  eigenvalues    EBANDS =       -34.37697196
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15386155 eV

  energy without entropy =      -14.15245354  energy(sigma->0) =      -14.15339221
  exchange ACFDT corr.  =        -0.00325049  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     30(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7244: real time      0.7298
    SETDIJ:  cpu time      1.2506: real time      1.2557
    TRIAL :  cpu time     40.4807: real time     40.8050
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1166: real time      0.1178
    --------------------------------------------
      LOOP:  cpu time     42.5740: real time     42.9100

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7422204E-05  (-0.2648972E-04)
 number of electron      15.0000000 magnetization       0.0000009
 augmentation part       -0.0039125 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.81890920
  -Hartree energ DENC   =      -666.71644184
  -exchange      EXHF   =        33.17624608
  -V(xc)+E(xc)   XCENC  =       -83.60880576
  PAW double counting   =    104332.96736606  -104232.01247033
  entropy T*S    EENTRO =        -0.00140745
  eigenvalues    EBANDS =       -34.35863378
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15385412 eV

  energy without entropy =      -14.15244668  energy(sigma->0) =      -14.15338498
  exchange ACFDT corr.  =        -0.00325106  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     30(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7251: real time      0.7306
    SETDIJ:  cpu time      1.2475: real time      1.2527
    TRIAL :  cpu time     40.8344: real time     41.1579
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.4568: real time     40.7818
    CHARGE:  cpu time      0.1168: real time      0.1180
    --------------------------------------------
      LOOP:  cpu time     83.3826: real time     84.0429

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8674440E-05  (-0.6678518E-06)
 number of electron      15.0000000 magnetization       0.0000009
 augmentation part       -0.0039125 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.81890920
  -Hartree energ DENC   =      -666.72294310
  -exchange      EXHF   =        33.17624224
  -V(xc)+E(xc)   XCENC  =       -83.60880010
  PAW double counting   =    104333.05072271  -104232.09581731
  entropy T*S    EENTRO =        -0.00140526
  eigenvalues    EBANDS =       -34.35217253
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15386280 eV

  energy without entropy =      -14.15245754  energy(sigma->0) =      -14.15339438
  exchange ACFDT corr.  =        -0.00325064  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0152


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7545       2 -69.8429       3 -69.5689       4 -69.8646       5 -69.7802
 
 
 
 E-fermi :   3.3723     XC(G=0):  -5.1364     alpha+bet : -8.9779

 Fermi energy:         3.3722776243

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7205      1.00000
      2      -9.9237      1.00000
      3      -8.5051      1.00000
      4      -6.6873      1.00000
      5      -4.3967      1.00000
      6      -1.5476      1.00000
      7       1.4996      1.00000
      8       4.5477     -0.00000
      9       5.3429     -0.00000
     10       7.8903     -0.00000
     11       7.9246     -0.00000
     12      11.8710      0.00000
     13      12.1312      0.00000
     14      16.2171      0.00000
     15      16.2266      0.00000
     16      16.2392      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8863      1.00000
      2      -9.0871      1.00000
      3      -7.6663      1.00000
      4      -5.8374      1.00000
      5      -3.5350      1.00000
      6      -0.7009      1.00000
      7       2.3489      1.00000
      8       5.2691     -0.00000
      9       6.0375     -0.00000
     10       8.4637     -0.00000
     11       8.5808     -0.00000
     12       9.8352      0.00000
     13      10.3423      0.00000
     14      11.4677      0.00000
     15      12.4723      0.00000
     16      12.7688      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8863      1.00000
      2      -9.0871      1.00000
      3      -7.6663      1.00000
      4      -5.8374      1.00000
      5      -3.5350      1.00000
      6      -0.7009      1.00000
      7       2.3489      1.00000
      8       5.2691     -0.00000
      9       6.0375     -0.00000
     10       8.4637     -0.00000
     11       8.5808     -0.00000
     12       9.8352      0.00000
     13      10.3423      0.00000
     14      11.4677      0.00000
     15      12.4724      0.00000
     16      12.7694      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8863      1.00000
      2      -9.0871      1.00000
      3      -7.6663      1.00000
      4      -5.8374      1.00000
      5      -3.5350      1.00000
      6      -0.7009      1.00000
      7       2.3489      1.00000
      8       5.2691     -0.00000
      9       6.0375     -0.00000
     10       8.4637     -0.00000
     11       8.5808     -0.00000
     12       9.8352      0.00000
     13      10.3423      0.00000
     14      11.4677      0.00000
     15      12.4723      0.00000
     16      12.7696      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3796      1.00000
      2      -6.5713      1.00000
      3      -5.1475      1.00000
      4      -3.2921      1.00000
      5      -1.0011      1.00000
      6       1.6577      1.00000
      7       2.6665      1.00000
      8       3.5976     -0.03370
      9       4.8466     -0.00000
     10       5.0633     -0.00000
     11       6.6011     -0.00000
     12       7.5820     -0.00000
     13       8.1461     -0.00000
     14       8.6435     -0.00000
     15      10.4885      0.00000
     16      10.7708      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3796      1.00000
      2      -6.5713      1.00000
      3      -5.1475      1.00000
      4      -3.2921      1.00000
      5      -1.0011      1.00000
      6       1.6577      1.00000
      7       2.6665      1.00000
      8       3.5976     -0.03370
      9       4.8466     -0.00000
     10       5.0633     -0.00000
     11       6.6011     -0.00000
     12       7.5820     -0.00000
     13       8.1461     -0.00000
     14       8.6435     -0.00000
     15      10.4885      0.00000
     16      10.7706      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3796      1.00000
      2      -6.5713      1.00000
      3      -5.1475      1.00000
      4      -3.2921      1.00000
      5      -1.0011      1.00000
      6       1.6577      1.00000
      7       2.6665      1.00000
      8       3.5976     -0.03370
      9       4.8466     -0.00000
     10       5.0633     -0.00000
     11       6.6011     -0.00000
     12       7.5820     -0.00000
     13       8.1461     -0.00000
     14       8.6435     -0.00000
     15      10.4885      0.00000
     16      10.7716      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.1913      1.00000
      2      -3.1850      1.00000
      3      -2.3833      1.00000
      4      -2.3538      1.00000
      5      -1.1985      1.00000
      6      -0.8125      1.00000
      7       0.7266      1.00000
      8       1.4474      1.00000
      9       3.2844      0.83586
     10       3.4402      0.23317
     11       5.7255     -0.00000
     12       6.0472     -0.00000
     13       8.2802     -0.00000
     14       8.8091     -0.00000
     15      10.4412      0.00000
     16      10.5626      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1913      1.00000
      2      -3.1850      1.00000
      3      -2.3833      1.00000
      4      -2.3538      1.00000
      5      -1.1985      1.00000
      6      -0.8125      1.00000
      7       0.7266      1.00000
      8       1.4474      1.00000
      9       3.2844      0.83585
     10       3.4402      0.23317
     11       5.7255     -0.00000
     12       6.0472     -0.00000
     13       8.2802     -0.00000
     14       8.8091     -0.00000
     15      10.4412      0.00000
     16      10.5626      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1913      1.00000
      2      -3.1850      1.00000
      3      -2.3833      1.00000
      4      -2.3538      1.00000
      5      -1.1985      1.00000
      6      -0.8125      1.00000
      7       0.7266      1.00000
      8       1.4474      1.00000
      9       3.2844      0.83586
     10       3.4402      0.23316
     11       5.7255     -0.00000
     12       6.0472     -0.00000
     13       8.2802     -0.00000
     14       8.8091     -0.00000
     15      10.4412      0.00000
     16      10.5626      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2156      1.00000
      2      -7.4116      1.00000
      3      -5.9878      1.00000
      4      -4.1373      1.00000
      5      -1.8287      1.00000
      6       0.9677      1.00000
      7       3.8873     -0.00083
      8       6.1074     -0.00000
      9       6.6204     -0.00000
     10       7.3162     -0.00000
     11       7.3458     -0.00000
     12       7.5317     -0.00000
     13       7.5492     -0.00000
     14       8.4577     -0.00000
     15       8.8258     -0.00000
     16      10.0438      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2156      1.00000
      2      -7.4116      1.00000
      3      -5.9878      1.00000
      4      -4.1373      1.00000
      5      -1.8287      1.00000
      6       0.9677      1.00000
      7       3.8873     -0.00083
      8       6.1074     -0.00000
      9       6.6204     -0.00000
     10       7.3162     -0.00000
     11       7.3458     -0.00000
     12       7.5317     -0.00000
     13       7.5492     -0.00000
     14       8.4577     -0.00000
     15       8.8258     -0.00000
     16      10.0386      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2156      1.00000
      2      -7.4116      1.00000
      3      -5.9878      1.00000
      4      -4.1373      1.00000
      5      -1.8287      1.00000
      6       0.9677      1.00000
      7       3.8873     -0.00083
      8       6.1074     -0.00000
      9       6.6204     -0.00000
     10       7.3162     -0.00000
     11       7.3458     -0.00000
     12       7.5317     -0.00000
     13       7.5492     -0.00000
     14       8.4577     -0.00000
     15       8.8258     -0.00000
     16      10.0346      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8587      1.00000
      2      -4.0486      1.00000
      3      -2.6381      1.00000
      4      -0.8093      1.00000
      5       0.1367      1.00000
      6       0.7752      1.00000
      7       1.6829      1.00000
      8       2.6258      1.00000
      9       4.1551     -0.00000
     10       4.3591     -0.00000
     11       5.0518     -0.00000
     12       5.7848     -0.00000
     13       6.5982     -0.00000
     14       7.3690     -0.00000
     15       7.4760     -0.00000
     16       8.8489      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8587      1.00000
      2      -4.0486      1.00000
      3      -2.6381      1.00000
      4      -0.8093      1.00000
      5       0.1367      1.00000
      6       0.7752      1.00000
      7       1.6829      1.00000
      8       2.6258      1.00000
      9       4.1551     -0.00000
     10       4.3591     -0.00000
     11       5.0518     -0.00000
     12       5.7848     -0.00000
     13       6.5982     -0.00000
     14       7.3690     -0.00000
     15       7.4760     -0.00000
     16       8.8487      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8587      1.00000
      2      -4.0486      1.00000
      3      -2.6381      1.00000
      4      -0.8093      1.00000
      5       0.1367      1.00000
      6       0.7752      1.00000
      7       1.6829      1.00000
      8       2.6258      1.00000
      9       4.1551     -0.00000
     10       4.3591     -0.00000
     11       5.0518     -0.00000
     12       5.7848     -0.00000
     13       6.5982     -0.00000
     14       7.3690     -0.00000
     15       7.4760     -0.00000
     16       8.9044      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8587      1.00000
      2      -4.0486      1.00000
      3      -2.6381      1.00000
      4      -0.8093      1.00000
      5       0.1367      1.00000
      6       0.7752      1.00000
      7       1.6829      1.00000
      8       2.6258      1.00000
      9       4.1551     -0.00000
     10       4.3591     -0.00000
     11       5.0518     -0.00000
     12       5.7848     -0.00000
     13       6.5982     -0.00000
     14       7.3690     -0.00000
     15       7.4760     -0.00000
     16       8.8409      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8587      1.00000
      2      -4.0486      1.00000
      3      -2.6381      1.00000
      4      -0.8093      1.00000
      5       0.1367      1.00000
      6       0.7752      1.00000
      7       1.6829      1.00000
      8       2.6258      1.00000
      9       4.1551     -0.00000
     10       4.3591     -0.00000
     11       5.0518     -0.00000
     12       5.7848     -0.00000
     13       6.5982     -0.00000
     14       7.3690     -0.00000
     15       7.4760     -0.00000
     16       8.9097      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8587      1.00000
      2      -4.0486      1.00000
      3      -2.6381      1.00000
      4      -0.8093      1.00000
      5       0.1367      1.00000
      6       0.7752      1.00000
      7       1.6829      1.00000
      8       2.6258      1.00000
      9       4.1551     -0.00000
     10       4.3591     -0.00000
     11       5.0518     -0.00000
     12       5.7848     -0.00000
     13       6.5982     -0.00000
     14       7.3690     -0.00000
     15       7.4760     -0.00000
     16       8.9307      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6525      1.00000
      2      -0.6511      1.00000
      3      -0.6300      1.00000
      4       0.0877      1.00000
      5       0.1288      1.00000
      6       0.1309      1.00000
      7       1.1866      1.00000
      8       1.1918      1.00000
      9       1.8446      1.00000
     10       2.7518      1.00005
     11       4.1640     -0.00000
     12       4.1686     -0.00000
     13       5.9073     -0.00000
     14       5.9207     -0.00000
     15       5.9375     -0.00000
     16       8.0670     -0.00000
 Fermi energy:         3.3722776243

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7205      1.00000
      2      -9.9237      1.00000
      3      -8.5051      1.00000
      4      -6.6873      1.00000
      5      -4.3967      1.00000
      6      -1.5476      1.00000
      7       1.4996      1.00000
      8       4.5477     -0.00000
      9       5.3429     -0.00000
     10       7.8903     -0.00000
     11       7.9246     -0.00000
     12      11.8710      0.00000
     13      12.1312      0.00000
     14      16.2170      0.00000
     15      16.2239      0.00000
     16      16.2396      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8863      1.00000
      2      -9.0871      1.00000
      3      -7.6663      1.00000
      4      -5.8374      1.00000
      5      -3.5350      1.00000
      6      -0.7009      1.00000
      7       2.3489      1.00000
      8       5.2691     -0.00000
      9       6.0375     -0.00000
     10       8.4637     -0.00000
     11       8.5808     -0.00000
     12       9.8352      0.00000
     13      10.3423      0.00000
     14      11.4677      0.00000
     15      12.4724      0.00000
     16      12.7699      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8863      1.00000
      2      -9.0871      1.00000
      3      -7.6663      1.00000
      4      -5.8374      1.00000
      5      -3.5350      1.00000
      6      -0.7009      1.00000
      7       2.3489      1.00000
      8       5.2691     -0.00000
      9       6.0375     -0.00000
     10       8.4637     -0.00000
     11       8.5808     -0.00000
     12       9.8352      0.00000
     13      10.3423      0.00000
     14      11.4677      0.00000
     15      12.4723      0.00000
     16      12.7693      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8863      1.00000
      2      -9.0871      1.00000
      3      -7.6663      1.00000
      4      -5.8374      1.00000
      5      -3.5350      1.00000
      6      -0.7009      1.00000
      7       2.3489      1.00000
      8       5.2691     -0.00000
      9       6.0375     -0.00000
     10       8.4637     -0.00000
     11       8.5808     -0.00000
     12       9.8352      0.00000
     13      10.3423      0.00000
     14      11.4677      0.00000
     15      12.4723      0.00000
     16      12.7689      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3796      1.00000
      2      -6.5713      1.00000
      3      -5.1475      1.00000
      4      -3.2921      1.00000
      5      -1.0011      1.00000
      6       1.6577      1.00000
      7       2.6665      1.00000
      8       3.5976     -0.03370
      9       4.8466     -0.00000
     10       5.0633     -0.00000
     11       6.6011     -0.00000
     12       7.5820     -0.00000
     13       8.1461     -0.00000
     14       8.6435     -0.00000
     15      10.4885      0.00000
     16      10.7712      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3796      1.00000
      2      -6.5713      1.00000
      3      -5.1475      1.00000
      4      -3.2921      1.00000
      5      -1.0011      1.00000
      6       1.6577      1.00000
      7       2.6665      1.00000
      8       3.5976     -0.03370
      9       4.8466     -0.00000
     10       5.0633     -0.00000
     11       6.6011     -0.00000
     12       7.5820     -0.00000
     13       8.1461     -0.00000
     14       8.6435     -0.00000
     15      10.4885      0.00000
     16      10.7706      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3796      1.00000
      2      -6.5713      1.00000
      3      -5.1475      1.00000
      4      -3.2921      1.00000
      5      -1.0011      1.00000
      6       1.6577      1.00000
      7       2.6665      1.00000
      8       3.5976     -0.03370
      9       4.8466     -0.00000
     10       5.0633     -0.00000
     11       6.6011     -0.00000
     12       7.5820     -0.00000
     13       8.1461     -0.00000
     14       8.6435     -0.00000
     15      10.4885      0.00000
     16      10.7708      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.1913      1.00000
      2      -3.1850      1.00000
      3      -2.3833      1.00000
      4      -2.3538      1.00000
      5      -1.1985      1.00000
      6      -0.8125      1.00000
      7       0.7266      1.00000
      8       1.4474      1.00000
      9       3.2844      0.83585
     10       3.4402      0.23316
     11       5.7255     -0.00000
     12       6.0472     -0.00000
     13       8.2802     -0.00000
     14       8.8091     -0.00000
     15      10.4412      0.00000
     16      10.5626      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1913      1.00000
      2      -3.1850      1.00000
      3      -2.3833      1.00000
      4      -2.3538      1.00000
      5      -1.1985      1.00000
      6      -0.8125      1.00000
      7       0.7266      1.00000
      8       1.4474      1.00000
      9       3.2844      0.83584
     10       3.4402      0.23317
     11       5.7255     -0.00000
     12       6.0472     -0.00000
     13       8.2802     -0.00000
     14       8.8091     -0.00000
     15      10.4412      0.00000
     16      10.5626      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1913      1.00000
      2      -3.1850      1.00000
      3      -2.3833      1.00000
      4      -2.3538      1.00000
      5      -1.1985      1.00000
      6      -0.8125      1.00000
      7       0.7266      1.00000
      8       1.4474      1.00000
      9       3.2844      0.83584
     10       3.4402      0.23317
     11       5.7255     -0.00000
     12       6.0472     -0.00000
     13       8.2802     -0.00000
     14       8.8091     -0.00000
     15      10.4412      0.00000
     16      10.5626      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2156      1.00000
      2      -7.4116      1.00000
      3      -5.9878      1.00000
      4      -4.1373      1.00000
      5      -1.8287      1.00000
      6       0.9677      1.00000
      7       3.8873     -0.00083
      8       6.1074     -0.00000
      9       6.6204     -0.00000
     10       7.3162     -0.00000
     11       7.3458     -0.00000
     12       7.5317     -0.00000
     13       7.5492     -0.00000
     14       8.4577     -0.00000
     15       8.8258     -0.00000
     16      10.0208      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2156      1.00000
      2      -7.4116      1.00000
      3      -5.9878      1.00000
      4      -4.1373      1.00000
      5      -1.8287      1.00000
      6       0.9677      1.00000
      7       3.8873     -0.00083
      8       6.1074     -0.00000
      9       6.6204     -0.00000
     10       7.3162     -0.00000
     11       7.3458     -0.00000
     12       7.5317     -0.00000
     13       7.5492     -0.00000
     14       8.4577     -0.00000
     15       8.8258     -0.00000
     16      10.0200      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2156      1.00000
      2      -7.4116      1.00000
      3      -5.9878      1.00000
      4      -4.1373      1.00000
      5      -1.8287      1.00000
      6       0.9677      1.00000
      7       3.8873     -0.00083
      8       6.1074     -0.00000
      9       6.6204     -0.00000
     10       7.3162     -0.00000
     11       7.3458     -0.00000
     12       7.5317     -0.00000
     13       7.5492     -0.00000
     14       8.4577     -0.00000
     15       8.8258     -0.00000
     16      10.0351      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8587      1.00000
      2      -4.0486      1.00000
      3      -2.6381      1.00000
      4      -0.8093      1.00000
      5       0.1367      1.00000
      6       0.7752      1.00000
      7       1.6829      1.00000
      8       2.6258      1.00000
      9       4.1551     -0.00000
     10       4.3591     -0.00000
     11       5.0518     -0.00000
     12       5.7848     -0.00000
     13       6.5982     -0.00000
     14       7.3690     -0.00000
     15       7.4760     -0.00000
     16       8.8456      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8587      1.00000
      2      -4.0486      1.00000
      3      -2.6381      1.00000
      4      -0.8093      1.00000
      5       0.1367      1.00000
      6       0.7752      1.00000
      7       1.6829      1.00000
      8       2.6258      1.00000
      9       4.1551     -0.00000
     10       4.3591     -0.00000
     11       5.0518     -0.00000
     12       5.7848     -0.00000
     13       6.5982     -0.00000
     14       7.3690     -0.00000
     15       7.4760     -0.00000
     16       8.8412      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8587      1.00000
      2      -4.0486      1.00000
      3      -2.6381      1.00000
      4      -0.8093      1.00000
      5       0.1367      1.00000
      6       0.7752      1.00000
      7       1.6829      1.00000
      8       2.6258      1.00000
      9       4.1551     -0.00000
     10       4.3591     -0.00000
     11       5.0518     -0.00000
     12       5.7848     -0.00000
     13       6.5982     -0.00000
     14       7.3690     -0.00000
     15       7.4760     -0.00000
     16       8.8442      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8587      1.00000
      2      -4.0486      1.00000
      3      -2.6381      1.00000
      4      -0.8093      1.00000
      5       0.1367      1.00000
      6       0.7752      1.00000
      7       1.6829      1.00000
      8       2.6258      1.00000
      9       4.1551     -0.00000
     10       4.3591     -0.00000
     11       5.0518     -0.00000
     12       5.7848     -0.00000
     13       6.5982     -0.00000
     14       7.3690     -0.00000
     15       7.4760     -0.00000
     16       8.8592      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8587      1.00000
      2      -4.0486      1.00000
      3      -2.6381      1.00000
      4      -0.8093      1.00000
      5       0.1367      1.00000
      6       0.7752      1.00000
      7       1.6829      1.00000
      8       2.6258      1.00000
      9       4.1551     -0.00000
     10       4.3591     -0.00000
     11       5.0518     -0.00000
     12       5.7848     -0.00000
     13       6.5982     -0.00000
     14       7.3690     -0.00000
     15       7.4760     -0.00000
     16       8.8419      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8587      1.00000
      2      -4.0486      1.00000
      3      -2.6381      1.00000
      4      -0.8093      1.00000
      5       0.1367      1.00000
      6       0.7752      1.00000
      7       1.6829      1.00000
      8       2.6258      1.00000
      9       4.1551     -0.00000
     10       4.3591     -0.00000
     11       5.0518     -0.00000
     12       5.7848     -0.00000
     13       6.5982     -0.00000
     14       7.3690     -0.00000
     15       7.4760     -0.00000
     16       8.8512      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6525      1.00000
      2      -0.6511      1.00000
      3      -0.6300      1.00000
      4       0.0877      1.00000
      5       0.1288      1.00000
      6       0.1309      1.00000
      7       1.1866      1.00000
      8       1.1918      1.00000
      9       1.8446      1.00000
     10       2.7518      1.00005
     11       4.1640     -0.00000
     12       4.1686     -0.00000
     13       5.9073     -0.00000
     14       5.9207     -0.00000
     15       5.9375     -0.00000
     16       8.0656     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.062  13.761   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.761  23.485   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 pseudopotential strength for first ion, spin component:           2
  8.062  13.761  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.761  23.485  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
117.581 -62.789   0.000  -0.195   0.000  -0.000  -0.004  -0.000
-62.789  33.530  -0.000   0.095  -0.000   0.000   0.004   0.000
  0.000  -0.000   2.090   0.000  -0.000  -0.324  -0.000   0.000
 -0.195   0.095   0.000   1.619  -0.000  -0.000  -0.249   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
 -0.004   0.004  -0.000  -0.249   0.000   0.000   0.038  -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     33.3124: real time     33.5480
    FORNL :  cpu time      0.3818: real time      0.3866
    FORCOR:  cpu time      1.9545: real time      1.9650
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.218E-05 -.166E-06 0.178E+03   0.433E-13 0.260E-13 -.177E+03   0.366E-05 0.144E-06 -.101E+01
   -.569E-05 0.314E-06 0.875E+02   -.534E-14 -.422E-15 -.884E+02   0.426E-05 -.806E-06 0.842E+00
   0.164E-05 0.189E-05 -.372E+00   -.129E-12 -.739E-13 0.332E+00   -.503E-06 -.251E-05 0.439E-01
   -.213E-05 -.812E-06 -.877E+02   0.127E-12 0.766E-13 0.885E+02   -.414E-06 0.345E-06 -.850E+00
   -.756E-05 0.591E-05 -.178E+03   -.460E-13 -.252E-13 0.177E+03   0.801E-05 -.657E-05 0.980E+00
 -----------------------------------------------------------------------------------------------
   -.163E-04 0.777E-05 -.189E-01   -.971E-14 0.313E-14 -.284E-13   0.150E-04 -.940E-05 0.806E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000002      0.000001     -0.017048
      0.00000      0.00000      2.36218        -0.000002     -0.000000      0.004894
      1.42873      0.82488      4.73976         0.000001     -0.000000      0.004494
      2.85746      1.64976      7.12693        -0.000002      0.000000      0.002299
      0.00000      0.00000      9.49941         0.000000     -0.000000      0.005361
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000002     -0.010204


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.15386280 eV

  energy  without entropy=      -14.15245754  energy(sigma->0) =      -14.15339438
 
 d Force =-0.4028424E-06[-0.924E-06, 0.119E-06]  d Energy = 0.6271075E-05-0.667E-05
 d Force =-0.8542422E-01[-0.854E-01,-0.854E-01]  d Ewald  =-0.8542422E-01 0.329E-10


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


    POTLOK:  cpu time      1.9689: real time      1.9793


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.377E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.4872
 eigenvalue spectrum of G is  1.4872


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


    WAVPRE:  cpu time      0.0060: real time      0.0646
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0340: real time      0.0342
    POTLOK:  cpu time      1.9706: real time      1.9815
    EDDIAG:  cpu time     40.6306: real time     40.9543
    CHARGE:  cpu time      0.1165: real time      0.1176
 writing wavefunctions
     LOOP+:  cpu time    463.3395: real time    467.2933


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


    POTLOK:  cpu time      0.7243: real time      0.7296
    SETDIJ:  cpu time      1.2466: real time      1.2521
    TRIAL :  cpu time     40.4529: real time     40.7777
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1155: real time      0.1179
    --------------------------------------------
      LOOP:  cpu time     42.5434: real time     42.8821

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5797894E-03  (-0.2451811E-02)
 number of electron      15.0000000 magnetization       0.0000008
 augmentation part       -0.0039116 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.83568776
  -Hartree energ DENC   =      -666.70279971
  -exchange      EXHF   =        33.17608165
  -V(xc)+E(xc)   XCENC  =       -83.60887036
  PAW double counting   =    104333.28613732  -104232.33120668
  entropy T*S    EENTRO =        -0.00139143
  eigenvalues    EBANDS =       -34.38830071
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15327433 eV

  energy without entropy =      -14.15188290  energy(sigma->0) =      -14.15281052
  exchange ACFDT corr.  =        -0.00323711  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7244: real time      0.7297
    SETDIJ:  cpu time      1.2505: real time      1.2557
    TRIAL :  cpu time     40.6939: real time     41.0218
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1172: real time      0.1183
    --------------------------------------------
      LOOP:  cpu time     42.7876: real time     43.1272

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9556006E-04  (-0.1481222E-02)
 number of electron      15.0000000 magnetization       0.0000007
 augmentation part       -0.0039118 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.83568776
  -Hartree energ DENC   =      -666.73770715
  -exchange      EXHF   =        33.17616399
  -V(xc)+E(xc)   XCENC  =       -83.60884104
  PAW double counting   =    104334.06615744  -104233.11123553
  entropy T*S    EENTRO =        -0.00139185
  eigenvalues    EBANDS =       -34.35339706
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15317877 eV

  energy without entropy =      -14.15178693  energy(sigma->0) =      -14.15271483
  exchange ACFDT corr.  =        -0.00324004  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     31(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7240: real time      0.7294
    SETDIJ:  cpu time      1.2459: real time      1.2512
    TRIAL :  cpu time     40.4012: real time     40.7237
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1169: real time      0.1180
    --------------------------------------------
      LOOP:  cpu time     42.4901: real time     42.8243

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6832242E-03  ( 0.4113678E-04)
 number of electron      15.0000000 magnetization       0.0000007
 augmentation part       -0.0039122 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.83568776
  -Hartree energ DENC   =      -666.75146725
  -exchange      EXHF   =        33.17614511
  -V(xc)+E(xc)   XCENC  =       -83.60884527
  PAW double counting   =    104333.65161230  -104232.69669759
  entropy T*S    EENTRO =        -0.00138870
  eigenvalues    EBANDS =       -34.34028945
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15386200 eV

  energy without entropy =      -14.15247330  energy(sigma->0) =      -14.15339910
  exchange ACFDT corr.  =        -0.00324030  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     31(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7243: real time      0.7297
    SETDIJ:  cpu time      1.2451: real time      1.2502
    TRIAL :  cpu time     40.5447: real time     40.8720
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1170: real time      0.1181
    --------------------------------------------
      LOOP:  cpu time     42.6327: real time     42.9718

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1503825E-03  (-0.5107074E-03)
 number of electron      15.0000000 magnetization       0.0000007
 augmentation part       -0.0039127 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.83568776
  -Hartree energ DENC   =      -666.73544132
  -exchange      EXHF   =        33.17608716
  -V(xc)+E(xc)   XCENC  =       -83.60886652
  PAW double counting   =    104333.12404925  -104232.16913595
  entropy T*S    EENTRO =        -0.00138595
  eigenvalues    EBANDS =       -34.35608755
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15371162 eV

  energy without entropy =      -14.15232567  energy(sigma->0) =      -14.15324963
  exchange ACFDT corr.  =        -0.00323804  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     31(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7240: real time      0.7295
    SETDIJ:  cpu time      1.2398: real time      1.2449
    TRIAL :  cpu time     40.5409: real time     40.8668
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1166: real time      0.1177
    --------------------------------------------
      LOOP:  cpu time     42.6229: real time     42.9606

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9240171E-04  (-0.9415113E-04)
 number of electron      15.0000000 magnetization       0.0000007
 augmentation part       -0.0039130 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.83568776
  -Hartree energ DENC   =      -666.71953704
  -exchange      EXHF   =        33.17606463
  -V(xc)+E(xc)   XCENC  =       -83.60888025
  PAW double counting   =    104332.98913812  -104232.03422045
  entropy T*S    EENTRO =        -0.00138566
  eigenvalues    EBANDS =       -34.37205508
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15380402 eV

  energy without entropy =      -14.15241836  energy(sigma->0) =      -14.15334213
  exchange ACFDT corr.  =        -0.00323615  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     31(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7295
    SETDIJ:  cpu time      1.2436: real time      1.2487
    TRIAL :  cpu time     40.7378: real time     41.0654
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1156: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time     42.8224: real time     43.1627

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5941559E-04  (-0.3094393E-04)
 number of electron      15.0000000 magnetization       0.0000007
 augmentation part       -0.0039131 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.83568776
  -Hartree energ DENC   =      -666.72180649
  -exchange      EXHF   =        33.17608027
  -V(xc)+E(xc)   XCENC  =       -83.60887424
  PAW double counting   =    104332.84040063  -104231.88548773
  entropy T*S    EENTRO =        -0.00138641
  eigenvalues    EBANDS =       -34.36986222
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15386343 eV

  energy without entropy =      -14.15247702  energy(sigma->0) =      -14.15340130
  exchange ACFDT corr.  =        -0.00323585  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     31(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7284
    SETDIJ:  cpu time      1.2423: real time      1.2474
    TRIAL :  cpu time     40.7850: real time     41.1130
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1174: real time      0.1186
    --------------------------------------------
      LOOP:  cpu time     42.8695: real time     43.2091

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2346747E-04  (-0.7547459E-04)
 number of electron      15.0000000 magnetization       0.0000007
 augmentation part       -0.0039133 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.83568776
  -Hartree energ DENC   =      -666.73155699
  -exchange      EXHF   =        33.17611410
  -V(xc)+E(xc)   XCENC  =       -83.60886023
  PAW double counting   =    104332.79708855  -104231.84218378
  entropy T*S    EENTRO =        -0.00138639
  eigenvalues    EBANDS =       -34.36012720
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15383997 eV

  energy without entropy =      -14.15245357  energy(sigma->0) =      -14.15337783
  exchange ACFDT corr.  =        -0.00323628  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     31(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7245: real time      0.7300
    SETDIJ:  cpu time      1.2385: real time      1.2438
    TRIAL :  cpu time     40.7063: real time     41.0335
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1164: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time     42.7873: real time     43.1267

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2469285E-04  (-0.4384427E-06)
 number of electron      15.0000000 magnetization       0.0000008
 augmentation part       -0.0039134 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.83568776
  -Hartree energ DENC   =      -666.73521233
  -exchange      EXHF   =        33.17613737
  -V(xc)+E(xc)   XCENC  =       -83.60885341
  PAW double counting   =    104332.87029390  -104231.91537769
  entropy T*S    EENTRO =        -0.00138552
  eigenvalues    EBANDS =       -34.35653811
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15386466 eV

  energy without entropy =      -14.15247914  energy(sigma->0) =      -14.15340282
  exchange ACFDT corr.  =        -0.00323625  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     31(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7251: real time      0.7304
    SETDIJ:  cpu time      1.2414: real time      1.2468
    TRIAL :  cpu time     40.5471: real time     40.8723
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1163: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time     42.6315: real time     42.9685

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4103058E-06  (-0.1272850E-04)
 number of electron      15.0000000 magnetization       0.0000008
 augmentation part       -0.0039134 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.83568776
  -Hartree energ DENC   =      -666.73262934
  -exchange      EXHF   =        33.17613426
  -V(xc)+E(xc)   XCENC  =       -83.60885520
  PAW double counting   =    104332.87938401  -104231.92446837
  entropy T*S    EENTRO =        -0.00138459
  eigenvalues    EBANDS =       -34.35911690
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15386507 eV

  energy without entropy =      -14.15248048  energy(sigma->0) =      -14.15340354
  exchange ACFDT corr.  =        -0.00323559  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     31(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7293
    SETDIJ:  cpu time      1.2401: real time      1.2451
    TRIAL :  cpu time     40.9281: real time     41.2566
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     40.5578: real time     40.8816
    CHARGE:  cpu time      0.1161: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time     83.5678: real time     84.2317

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6104237E-06  (-0.7944638E-05)
 number of electron      15.0000000 magnetization       0.0000008
 augmentation part       -0.0039134 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.83568776
  -Hartree energ DENC   =      -666.72975588
  -exchange      EXHF   =        33.17612309
  -V(xc)+E(xc)   XCENC  =       -83.60885906
  PAW double counting   =    104332.87178351  -104231.91686578
  entropy T*S    EENTRO =        -0.00138402
  eigenvalues    EBANDS =       -34.36197829
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15386446 eV

  energy without entropy =      -14.15248044  energy(sigma->0) =      -14.15340312
  exchange ACFDT corr.  =        -0.00323489  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0515


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7747       2 -69.8609       3 -69.5713       4 -69.8490       5 -69.7587
 
 
 
 E-fermi :   3.3724     XC(G=0):  -5.1365     alpha+bet : -8.9779

 Fermi energy:         3.3724002290

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7226      1.00000
      2      -9.9233      1.00000
      3      -8.5054      1.00000
      4      -6.6880      1.00000
      5      -4.3972      1.00000
      6      -1.5481      1.00000
      7       1.4996      1.00000
      8       4.5474     -0.00000
      9       5.3437     -0.00000
     10       7.8907     -0.00000
     11       7.9248     -0.00000
     12      11.8712      0.00000
     13      12.1313      0.00000
     14      16.2146      0.00000
     15      16.2239      0.00000
     16      16.2371      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8883      1.00000
      2      -9.0867      1.00000
      3      -7.6667      1.00000
      4      -5.8381      1.00000
      5      -3.5355      1.00000
      6      -0.7014      1.00000
      7       2.3489      1.00000
      8       5.2689     -0.00000
      9       6.0383     -0.00000
     10       8.4638     -0.00000
     11       8.5811     -0.00000
     12       9.8332      0.00000
     13      10.3427      0.00000
     14      11.4675      0.00000
     15      12.4724      0.00000
     16      12.7685      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8883      1.00000
      2      -9.0867      1.00000
      3      -7.6667      1.00000
      4      -5.8381      1.00000
      5      -3.5355      1.00000
      6      -0.7014      1.00000
      7       2.3489      1.00000
      8       5.2689     -0.00000
      9       6.0383     -0.00000
     10       8.4638     -0.00000
     11       8.5811     -0.00000
     12       9.8332      0.00000
     13      10.3427      0.00000
     14      11.4675      0.00000
     15      12.4724      0.00000
     16      12.7689      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8883      1.00000
      2      -9.0867      1.00000
      3      -7.6667      1.00000
      4      -5.8381      1.00000
      5      -3.5355      1.00000
      6      -0.7014      1.00000
      7       2.3489      1.00000
      8       5.2689     -0.00000
      9       6.0383     -0.00000
     10       8.4638     -0.00000
     11       8.5811     -0.00000
     12       9.8332      0.00000
     13      10.3427      0.00000
     14      11.4675      0.00000
     15      12.4724      0.00000
     16      12.7691      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3817      1.00000
      2      -6.5710      1.00000
      3      -5.1478      1.00000
      4      -3.2927      1.00000
      5      -1.0016      1.00000
      6       1.6570      1.00000
      7       2.6648      1.00000
      8       3.5979     -0.03377
      9       4.8467     -0.00000
     10       5.0628     -0.00000
     11       6.6005     -0.00000
     12       7.5817     -0.00000
     13       8.1468     -0.00000
     14       8.6429     -0.00000
     15      10.4886      0.00000
     16      10.7708      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3817      1.00000
      2      -6.5710      1.00000
      3      -5.1478      1.00000
      4      -3.2927      1.00000
      5      -1.0016      1.00000
      6       1.6570      1.00000
      7       2.6648      1.00000
      8       3.5979     -0.03377
      9       4.8467     -0.00000
     10       5.0628     -0.00000
     11       6.6005     -0.00000
     12       7.5817     -0.00000
     13       8.1468     -0.00000
     14       8.6429     -0.00000
     15      10.4886      0.00000
     16      10.7707      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3817      1.00000
      2      -6.5710      1.00000
      3      -5.1478      1.00000
      4      -3.2927      1.00000
      5      -1.0016      1.00000
      6       1.6570      1.00000
      7       2.6648      1.00000
      8       3.5979     -0.03377
      9       4.8467     -0.00000
     10       5.0628     -0.00000
     11       6.6005     -0.00000
     12       7.5817     -0.00000
     13       8.1468     -0.00000
     14       8.6429     -0.00000
     15      10.4886      0.00000
     16      10.7717      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.1936      1.00000
      2      -3.1869      1.00000
      3      -2.3828      1.00000
      4      -2.3536      1.00000
      5      -1.1990      1.00000
      6      -0.8126      1.00000
      7       0.7260      1.00000
      8       1.4468      1.00000
      9       3.2840      0.83653
     10       3.4395      0.23263
     11       5.7251     -0.00000
     12       6.0467     -0.00000
     13       8.2801     -0.00000
     14       8.8090     -0.00000
     15      10.4391      0.00000
     16      10.5620      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1936      1.00000
      2      -3.1869      1.00000
      3      -2.3828      1.00000
      4      -2.3536      1.00000
      5      -1.1990      1.00000
      6      -0.8126      1.00000
      7       0.7260      1.00000
      8       1.4468      1.00000
      9       3.2840      0.83652
     10       3.4395      0.23264
     11       5.7251     -0.00000
     12       6.0467     -0.00000
     13       8.2801     -0.00000
     14       8.8090     -0.00000
     15      10.4391      0.00000
     16      10.5620      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1936      1.00000
      2      -3.1869      1.00000
      3      -2.3828      1.00000
      4      -2.3536      1.00000
      5      -1.1990      1.00000
      6      -0.8126      1.00000
      7       0.7260      1.00000
      8       1.4468      1.00000
      9       3.2840      0.83652
     10       3.4395      0.23264
     11       5.7251     -0.00000
     12       6.0467     -0.00000
     13       8.2801     -0.00000
     14       8.8090     -0.00000
     15      10.4391      0.00000
     16      10.5620      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2177      1.00000
      2      -7.4113      1.00000
      3      -5.9881      1.00000
      4      -4.1379      1.00000
      5      -1.8292      1.00000
      6       0.9672      1.00000
      7       3.8872     -0.00083
      8       6.1065     -0.00000
      9       6.6189     -0.00000
     10       7.3155     -0.00000
     11       7.3450     -0.00000
     12       7.5322     -0.00000
     13       7.5499     -0.00000
     14       8.4575     -0.00000
     15       8.8254     -0.00000
     16      10.0435      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2177      1.00000
      2      -7.4113      1.00000
      3      -5.9881      1.00000
      4      -4.1379      1.00000
      5      -1.8292      1.00000
      6       0.9672      1.00000
      7       3.8872     -0.00083
      8       6.1065     -0.00000
      9       6.6189     -0.00000
     10       7.3155     -0.00000
     11       7.3450     -0.00000
     12       7.5322     -0.00000
     13       7.5499     -0.00000
     14       8.4575     -0.00000
     15       8.8254     -0.00000
     16      10.0381      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2177      1.00000
      2      -7.4113      1.00000
      3      -5.9881      1.00000
      4      -4.1379      1.00000
      5      -1.8292      1.00000
      6       0.9672      1.00000
      7       3.8872     -0.00083
      8       6.1065     -0.00000
      9       6.6189     -0.00000
     10       7.3155     -0.00000
     11       7.3450     -0.00000
     12       7.5322     -0.00000
     13       7.5499     -0.00000
     14       8.4575     -0.00000
     15       8.8254     -0.00000
     16      10.0341      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8608      1.00000
      2      -4.0482      1.00000
      3      -2.6384      1.00000
      4      -0.8100      1.00000
      5       0.1345      1.00000
      6       0.7754      1.00000
      7       1.6826      1.00000
      8       2.6255      1.00000
      9       4.1547     -0.00000
     10       4.3583     -0.00000
     11       5.0501     -0.00000
     12       5.7849     -0.00000
     13       6.5981     -0.00000
     14       7.3690     -0.00000
     15       7.4754     -0.00000
     16       8.8469      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8608      1.00000
      2      -4.0482      1.00000
      3      -2.6384      1.00000
      4      -0.8100      1.00000
      5       0.1345      1.00000
      6       0.7754      1.00000
      7       1.6826      1.00000
      8       2.6255      1.00000
      9       4.1547     -0.00000
     10       4.3583     -0.00000
     11       5.0501     -0.00000
     12       5.7849     -0.00000
     13       6.5981     -0.00000
     14       7.3690     -0.00000
     15       7.4754     -0.00000
     16       8.8467      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8608      1.00000
      2      -4.0482      1.00000
      3      -2.6384      1.00000
      4      -0.8100      1.00000
      5       0.1345      1.00000
      6       0.7754      1.00000
      7       1.6826      1.00000
      8       2.6255      1.00000
      9       4.1547     -0.00000
     10       4.3583     -0.00000
     11       5.0501     -0.00000
     12       5.7849     -0.00000
     13       6.5981     -0.00000
     14       7.3690     -0.00000
     15       7.4754     -0.00000
     16       8.9007      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8608      1.00000
      2      -4.0482      1.00000
      3      -2.6384      1.00000
      4      -0.8100      1.00000
      5       0.1345      1.00000
      6       0.7754      1.00000
      7       1.6826      1.00000
      8       2.6255      1.00000
      9       4.1547     -0.00000
     10       4.3583     -0.00000
     11       5.0501     -0.00000
     12       5.7849     -0.00000
     13       6.5981     -0.00000
     14       7.3690     -0.00000
     15       7.4754     -0.00000
     16       8.8400      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8608      1.00000
      2      -4.0482      1.00000
      3      -2.6384      1.00000
      4      -0.8100      1.00000
      5       0.1345      1.00000
      6       0.7754      1.00000
      7       1.6826      1.00000
      8       2.6255      1.00000
      9       4.1547     -0.00000
     10       4.3583     -0.00000
     11       5.0501     -0.00000
     12       5.7849     -0.00000
     13       6.5981     -0.00000
     14       7.3690     -0.00000
     15       7.4754     -0.00000
     16       8.9078      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8608      1.00000
      2      -4.0482      1.00000
      3      -2.6384      1.00000
      4      -0.8100      1.00000
      5       0.1345      1.00000
      6       0.7754      1.00000
      7       1.6826      1.00000
      8       2.6255      1.00000
      9       4.1547     -0.00000
     10       4.3583     -0.00000
     11       5.0501     -0.00000
     12       5.7849     -0.00000
     13       6.5981     -0.00000
     14       7.3690     -0.00000
     15       7.4754     -0.00000
     16       8.9297      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6571      1.00000
      2      -0.6507      1.00000
      3      -0.6322      1.00000
      4       0.0877      1.00000
      5       0.1259      1.00000
      6       0.1350      1.00000
      7       1.1820      1.00000
      8       1.1955      1.00000
      9       1.8445      1.00000
     10       2.7513      1.00005
     11       4.1603     -0.00000
     12       4.1711     -0.00000
     13       5.9084     -0.00000
     14       5.9186     -0.00000
     15       5.9369     -0.00000
     16       8.0667     -0.00000
 Fermi energy:         3.3724002290

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7226      1.00000
      2      -9.9233      1.00000
      3      -8.5054      1.00000
      4      -6.6880      1.00000
      5      -4.3972      1.00000
      6      -1.5481      1.00000
      7       1.4996      1.00000
      8       4.5474     -0.00000
      9       5.3437     -0.00000
     10       7.8907     -0.00000
     11       7.9248     -0.00000
     12      11.8712      0.00000
     13      12.1313      0.00000
     14      16.2146      0.00000
     15      16.2213      0.00000
     16      16.2374      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8883      1.00000
      2      -9.0867      1.00000
      3      -7.6667      1.00000
      4      -5.8381      1.00000
      5      -3.5355      1.00000
      6      -0.7014      1.00000
      7       2.3489      1.00000
      8       5.2689     -0.00000
      9       6.0383     -0.00000
     10       8.4638     -0.00000
     11       8.5811     -0.00000
     12       9.8332      0.00000
     13      10.3427      0.00000
     14      11.4675      0.00000
     15      12.4724      0.00000
     16      12.7693      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8883      1.00000
      2      -9.0867      1.00000
      3      -7.6667      1.00000
      4      -5.8381      1.00000
      5      -3.5355      1.00000
      6      -0.7014      1.00000
      7       2.3489      1.00000
      8       5.2689     -0.00000
      9       6.0383     -0.00000
     10       8.4638     -0.00000
     11       8.5811     -0.00000
     12       9.8332      0.00000
     13      10.3427      0.00000
     14      11.4675      0.00000
     15      12.4724      0.00000
     16      12.7689      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8883      1.00000
      2      -9.0867      1.00000
      3      -7.6667      1.00000
      4      -5.8381      1.00000
      5      -3.5355      1.00000
      6      -0.7014      1.00000
      7       2.3489      1.00000
      8       5.2689     -0.00000
      9       6.0383     -0.00000
     10       8.4638     -0.00000
     11       8.5811     -0.00000
     12       9.8332      0.00000
     13      10.3427      0.00000
     14      11.4675      0.00000
     15      12.4724      0.00000
     16      12.7686      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3817      1.00000
      2      -6.5710      1.00000
      3      -5.1478      1.00000
      4      -3.2927      1.00000
      5      -1.0016      1.00000
      6       1.6570      1.00000
      7       2.6648      1.00000
      8       3.5979     -0.03377
      9       4.8467     -0.00000
     10       5.0628     -0.00000
     11       6.6005     -0.00000
     12       7.5817     -0.00000
     13       8.1468     -0.00000
     14       8.6429     -0.00000
     15      10.4886      0.00000
     16      10.7712      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3817      1.00000
      2      -6.5710      1.00000
      3      -5.1478      1.00000
      4      -3.2927      1.00000
      5      -1.0016      1.00000
      6       1.6570      1.00000
      7       2.6648      1.00000
      8       3.5979     -0.03377
      9       4.8467     -0.00000
     10       5.0628     -0.00000
     11       6.6005     -0.00000
     12       7.5817     -0.00000
     13       8.1468     -0.00000
     14       8.6429     -0.00000
     15      10.4886      0.00000
     16      10.7707      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3817      1.00000
      2      -6.5710      1.00000
      3      -5.1478      1.00000
      4      -3.2927      1.00000
      5      -1.0016      1.00000
      6       1.6570      1.00000
      7       2.6648      1.00000
      8       3.5979     -0.03377
      9       4.8467     -0.00000
     10       5.0628     -0.00000
     11       6.6005     -0.00000
     12       7.5817     -0.00000
     13       8.1468     -0.00000
     14       8.6429     -0.00000
     15      10.4886      0.00000
     16      10.7708      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.1936      1.00000
      2      -3.1869      1.00000
      3      -2.3828      1.00000
      4      -2.3536      1.00000
      5      -1.1990      1.00000
      6      -0.8126      1.00000
      7       0.7260      1.00000
      8       1.4468      1.00000
      9       3.2840      0.83652
     10       3.4395      0.23263
     11       5.7251     -0.00000
     12       6.0467     -0.00000
     13       8.2801     -0.00000
     14       8.8090     -0.00000
     15      10.4391      0.00000
     16      10.5620      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1936      1.00000
      2      -3.1869      1.00000
      3      -2.3828      1.00000
      4      -2.3536      1.00000
      5      -1.1990      1.00000
      6      -0.8126      1.00000
      7       0.7260      1.00000
      8       1.4468      1.00000
      9       3.2840      0.83653
     10       3.4395      0.23263
     11       5.7251     -0.00000
     12       6.0467     -0.00000
     13       8.2801     -0.00000
     14       8.8090     -0.00000
     15      10.4391      0.00000
     16      10.5620      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1936      1.00000
      2      -3.1869      1.00000
      3      -2.3828      1.00000
      4      -2.3536      1.00000
      5      -1.1990      1.00000
      6      -0.8126      1.00000
      7       0.7260      1.00000
      8       1.4468      1.00000
      9       3.2840      0.83653
     10       3.4395      0.23262
     11       5.7251     -0.00000
     12       6.0467     -0.00000
     13       8.2801     -0.00000
     14       8.8090     -0.00000
     15      10.4391      0.00000
     16      10.5620      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2177      1.00000
      2      -7.4113      1.00000
      3      -5.9881      1.00000
      4      -4.1379      1.00000
      5      -1.8292      1.00000
      6       0.9672      1.00000
      7       3.8872     -0.00083
      8       6.1065     -0.00000
      9       6.6189     -0.00000
     10       7.3155     -0.00000
     11       7.3450     -0.00000
     12       7.5322     -0.00000
     13       7.5499     -0.00000
     14       8.4575     -0.00000
     15       8.8254     -0.00000
     16      10.0210      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2177      1.00000
      2      -7.4113      1.00000
      3      -5.9881      1.00000
      4      -4.1379      1.00000
      5      -1.8292      1.00000
      6       0.9672      1.00000
      7       3.8872     -0.00083
      8       6.1065     -0.00000
      9       6.6189     -0.00000
     10       7.3155     -0.00000
     11       7.3450     -0.00000
     12       7.5322     -0.00000
     13       7.5499     -0.00000
     14       8.4575     -0.00000
     15       8.8254     -0.00000
     16      10.0200      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2177      1.00000
      2      -7.4113      1.00000
      3      -5.9881      1.00000
      4      -4.1379      1.00000
      5      -1.8292      1.00000
      6       0.9672      1.00000
      7       3.8872     -0.00083
      8       6.1065     -0.00000
      9       6.6189     -0.00000
     10       7.3155     -0.00000
     11       7.3450     -0.00000
     12       7.5322     -0.00000
     13       7.5499     -0.00000
     14       8.4575     -0.00000
     15       8.8254     -0.00000
     16      10.0355      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8608      1.00000
      2      -4.0482      1.00000
      3      -2.6384      1.00000
      4      -0.8100      1.00000
      5       0.1345      1.00000
      6       0.7754      1.00000
      7       1.6826      1.00000
      8       2.6255      1.00000
      9       4.1547     -0.00000
     10       4.3583     -0.00000
     11       5.0501     -0.00000
     12       5.7849     -0.00000
     13       6.5981     -0.00000
     14       7.3690     -0.00000
     15       7.4754     -0.00000
     16       8.8445      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8608      1.00000
      2      -4.0482      1.00000
      3      -2.6384      1.00000
      4      -0.8100      1.00000
      5       0.1345      1.00000
      6       0.7754      1.00000
      7       1.6826      1.00000
      8       2.6255      1.00000
      9       4.1547     -0.00000
     10       4.3583     -0.00000
     11       5.0501     -0.00000
     12       5.7849     -0.00000
     13       6.5981     -0.00000
     14       7.3690     -0.00000
     15       7.4754     -0.00000
     16       8.8404      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8608      1.00000
      2      -4.0482      1.00000
      3      -2.6384      1.00000
      4      -0.8100      1.00000
      5       0.1345      1.00000
      6       0.7754      1.00000
      7       1.6826      1.00000
      8       2.6255      1.00000
      9       4.1547     -0.00000
     10       4.3583     -0.00000
     11       5.0501     -0.00000
     12       5.7849     -0.00000
     13       6.5981     -0.00000
     14       7.3690     -0.00000
     15       7.4754     -0.00000
     16       8.8429      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8608      1.00000
      2      -4.0482      1.00000
      3      -2.6384      1.00000
      4      -0.8100      1.00000
      5       0.1345      1.00000
      6       0.7754      1.00000
      7       1.6826      1.00000
      8       2.6255      1.00000
      9       4.1547     -0.00000
     10       4.3583     -0.00000
     11       5.0501     -0.00000
     12       5.7849     -0.00000
     13       6.5981     -0.00000
     14       7.3690     -0.00000
     15       7.4754     -0.00000
     16       8.8573      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8608      1.00000
      2      -4.0482      1.00000
      3      -2.6384      1.00000
      4      -0.8100      1.00000
      5       0.1345      1.00000
      6       0.7754      1.00000
      7       1.6826      1.00000
      8       2.6255      1.00000
      9       4.1547     -0.00000
     10       4.3583     -0.00000
     11       5.0501     -0.00000
     12       5.7849     -0.00000
     13       6.5981     -0.00000
     14       7.3690     -0.00000
     15       7.4754     -0.00000
     16       8.8408      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8608      1.00000
      2      -4.0482      1.00000
      3      -2.6384      1.00000
      4      -0.8100      1.00000
      5       0.1345      1.00000
      6       0.7754      1.00000
      7       1.6826      1.00000
      8       2.6255      1.00000
      9       4.1547     -0.00000
     10       4.3583     -0.00000
     11       5.0501     -0.00000
     12       5.7849     -0.00000
     13       6.5981     -0.00000
     14       7.3690     -0.00000
     15       7.4754     -0.00000
     16       8.8491      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6571      1.00000
      2      -0.6507      1.00000
      3      -0.6322      1.00000
      4       0.0877      1.00000
      5       0.1259      1.00000
      6       0.1350      1.00000
      7       1.1820      1.00000
      8       1.1955      1.00000
      9       1.8445      1.00000
     10       2.7513      1.00005
     11       4.1603     -0.00000
     12       4.1711     -0.00000
     13       5.9084     -0.00000
     14       5.9186     -0.00000
     15       5.9369     -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  13.762   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   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.766  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 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   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.766  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
117.577 -62.787  -0.000  -0.196  -0.000   0.000  -0.004   0.000
-62.787  33.529   0.000   0.096   0.000  -0.000   0.004  -0.000
 -0.000   0.000   2.090   0.000  -0.000  -0.324  -0.000   0.000
 -0.196   0.096   0.000   1.618  -0.000  -0.000  -0.249   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
 -0.004   0.004  -0.000  -0.249   0.000   0.000   0.038  -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     33.3334: real time     33.5682
    FORNL :  cpu time      0.3831: real time      0.3879
    FORCOR:  cpu time      1.9662: real time      1.9769
    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
 -----------------------------------------------------------------------------------------------
   0.182E-05 -.286E-05 0.178E+03   0.431E-13 0.283E-13 -.177E+03   -.879E-06 0.271E-05 -.101E+01
   -.495E-05 -.833E-06 0.876E+02   -.426E-14 0.328E-14 -.884E+02   0.324E-05 0.964E-06 0.839E+00
   0.159E-05 0.376E-05 -.360E+00   -.125E-12 -.793E-13 0.327E+00   -.538E-06 -.500E-05 0.419E-01
   -.108E-05 -.157E-05 -.877E+02   0.119E-12 0.799E-13 0.885E+02   -.152E-05 0.192E-05 -.850E+00
   -.173E-05 0.102E-05 -.178E+03   -.427E-13 -.290E-13 0.177E+03   0.162E-05 -.129E-05 0.976E+00
 -----------------------------------------------------------------------------------------------
   -.374E-05 -.107E-06 -.428E-02   -.971E-14 0.313E-14 -.284E-13   0.192E-05 -.697E-06 0.171E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000002      0.000000     -0.019346
      0.00000      0.00000      2.36249        -0.000002      0.000000      0.004233
      1.42873      0.82488      4.73994         0.000001     -0.000001      0.008992
      2.85746      1.64976      7.12684        -0.000002      0.000001      0.005227
      0.00000      0.00000      9.49951         0.000000     -0.000000      0.000894
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000001     -0.002360


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.15386446 eV

  energy  without entropy=      -14.15248044  energy(sigma->0) =      -14.15340312
 
 d Force = 0.2645913E-05[ 0.259E-05, 0.270E-05]  d Energy = 0.1660344E-05 0.986E-06
 d Force =-0.1677855E-01[-0.168E-01,-0.168E-01]  d Ewald  =-0.1677855E-01-0.898E-11


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


    POTLOK:  cpu time      1.9705: real time      1.9809


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.612E-05   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.5533
 eigenvalue spectrum of G is  1.2347  1.8719


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


    WAVPRE:  cpu time      1.2436: real time      1.4276
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0343: real time      0.0344
    POTLOK:  cpu time      1.9703: real time      1.9815
    EDDIAG:  cpu time     40.6551: real time     40.9786
    CHARGE:  cpu time      0.1162: real time      0.1173
 writing wavefunctions
     LOOP+:  cpu time    549.6792: real time    554.3074


--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time      0.7244: real time      0.7300
    SETDIJ:  cpu time      1.2407: real time      1.2456
    TRIAL :  cpu time     40.9873: real time     41.3188
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1172: real time      0.1183
    --------------------------------------------
      LOOP:  cpu time     43.0737: real time     43.4176

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1633892E-04  (-0.7812712E-04)
 number of electron      15.0000000 magnetization       0.0000007
 augmentation part       -0.0039108 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.91057501
  -Hartree energ DENC   =      -666.80391042
  -exchange      EXHF   =        33.17632042
  -V(xc)+E(xc)   XCENC  =       -83.60878876
  PAW double counting   =    104334.67545474  -104233.72055421
  entropy T*S    EENTRO =        -0.00138375
  eigenvalues    EBANDS =       -34.36294555
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15384873 eV

  energy without entropy =      -14.15246498  energy(sigma->0) =      -14.15338748
  exchange ACFDT corr.  =        -0.00323442  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7244: real time      0.7301
    SETDIJ:  cpu time      1.2486: real time      1.2537
    TRIAL :  cpu time     40.8583: real time     41.1903
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1160: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time     42.9491: real time     43.2931

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2012297E-05  (-0.4726148E-04)
 number of electron      15.0000000 magnetization       0.0000007
 augmentation part       -0.0039109 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.91057501
  -Hartree energ DENC   =      -666.80303976
  -exchange      EXHF   =        33.17633424
  -V(xc)+E(xc)   XCENC  =       -83.60878535
  PAW double counting   =    104334.61995392  -104233.66504395
  entropy T*S    EENTRO =        -0.00138322
  eigenvalues    EBANDS =       -34.36384131
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15384672 eV

  energy without entropy =      -14.15246350  energy(sigma->0) =      -14.15338564
  exchange ACFDT corr.  =        -0.00323413  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7247: real time      0.7302
    SETDIJ:  cpu time      1.2427: real time      1.2478
    TRIAL :  cpu time     40.7167: real time     41.0468
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1164: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time     42.8022: real time     43.1440

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2228255E-04  ( 0.6246512E-06)
 number of electron      15.0000000 magnetization       0.0000007
 augmentation part       -0.0039110 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.91057501
  -Hartree energ DENC   =      -666.80299801
  -exchange      EXHF   =        33.17634385
  -V(xc)+E(xc)   XCENC  =       -83.60878256
  PAW double counting   =    104334.41848464  -104233.46357832
  entropy T*S    EENTRO =        -0.00138275
  eigenvalues    EBANDS =       -34.36391464
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15386900 eV

  energy without entropy =      -14.15248625  energy(sigma->0) =      -14.15340808
  exchange ACFDT corr.  =        -0.00323372  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     32(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7249: real time      0.7303
    SETDIJ:  cpu time      1.2380: real time      1.2433
    TRIAL :  cpu time     41.0047: real time     41.3351
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1164: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time     43.0857: real time     43.4279

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4274349E-05  (-0.1645514E-04)
 number of electron      15.0000000 magnetization       0.0000007
 augmentation part       -0.0039113 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.91057501
  -Hartree energ DENC   =      -666.80339547
  -exchange      EXHF   =        33.17635516
  -V(xc)+E(xc)   XCENC  =       -83.60877952
  PAW double counting   =    104334.16522237  -104233.21032298
  entropy T*S    EENTRO =        -0.00138232
  eigenvalues    EBANDS =       -34.36352078
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15386473 eV

  energy without entropy =      -14.15248240  energy(sigma->0) =      -14.15340395
  exchange ACFDT corr.  =        -0.00323336  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     32(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7247: real time      0.7300
    SETDIJ:  cpu time      1.2438: real time      1.2493
    TRIAL :  cpu time     40.9886: real time     41.3183
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.6399: real time     40.9652
    CHARGE:  cpu time      0.1161: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time     83.7150: real time     84.3818

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3255976E-05  (-0.3087629E-05)
 number of electron      15.0000000 magnetization       0.0000007
 augmentation part       -0.0039115 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.91057501
  -Hartree energ DENC   =      -666.80370157
  -exchange      EXHF   =        33.17637145
  -V(xc)+E(xc)   XCENC  =       -83.60877643
  PAW double counting   =    104333.87648161  -104232.92157749
  entropy T*S    EENTRO =        -0.00138190
  eigenvalues    EBANDS =       -34.36323725
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15386798 eV

  energy without entropy =      -14.15248608  energy(sigma->0) =      -14.15340735
  exchange ACFDT corr.  =        -0.00323305  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8582


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7519       2 -69.8432       3 -69.5711       4 -69.8666       5 -69.7818
 
 
 
 E-fermi :   3.3725     XC(G=0):  -5.1364     alpha+bet : -8.9779

 Fermi energy:         3.3724762025

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7225      1.00000
      2      -9.9237      1.00000
      3      -8.5054      1.00000
      4      -6.6884      1.00000
      5      -4.3970      1.00000
      6      -1.5481      1.00000
      7       1.4998      1.00000
      8       4.5475     -0.00000
      9       5.3439     -0.00000
     10       7.8908     -0.00000
     11       7.9249     -0.00000
     12      11.8712      0.00000
     13      12.1314      0.00000
     14      16.2156      0.00000
     15      16.2247      0.00000
     16      16.2370      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8882      1.00000
      2      -9.0871      1.00000
      3      -7.6667      1.00000
      4      -5.8385      1.00000
      5      -3.5353      1.00000
      6      -0.7014      1.00000
      7       2.3491      1.00000
      8       5.2690     -0.00000
      9       6.0384     -0.00000
     10       8.4639     -0.00000
     11       8.5811     -0.00000
     12       9.8335      0.00000
     13      10.3422      0.00000
     14      11.4675      0.00000
     15      12.4724      0.00000
     16      12.7685      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8882      1.00000
      2      -9.0871      1.00000
      3      -7.6667      1.00000
      4      -5.8385      1.00000
      5      -3.5353      1.00000
      6      -0.7014      1.00000
      7       2.3491      1.00000
      8       5.2690     -0.00000
      9       6.0384     -0.00000
     10       8.4639     -0.00000
     11       8.5811     -0.00000
     12       9.8335      0.00000
     13      10.3422      0.00000
     14      11.4675      0.00000
     15      12.4724      0.00000
     16      12.7689      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8882      1.00000
      2      -9.0871      1.00000
      3      -7.6667      1.00000
      4      -5.8385      1.00000
      5      -3.5353      1.00000
      6      -0.7014      1.00000
      7       2.3491      1.00000
      8       5.2690     -0.00000
      9       6.0384     -0.00000
     10       8.4639     -0.00000
     11       8.5811     -0.00000
     12       9.8335      0.00000
     13      10.3422      0.00000
     14      11.4675      0.00000
     15      12.4724      0.00000
     16      12.7691      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3815      1.00000
      2      -6.5713      1.00000
      3      -5.1478      1.00000
      4      -3.2932      1.00000
      5      -1.0014      1.00000
      6       1.6570      1.00000
      7       2.6649      1.00000
      8       3.5977     -0.03377
      9       4.8468     -0.00000
     10       5.0629     -0.00000
     11       6.6000     -0.00000
     12       7.5818     -0.00000
     13       8.1470     -0.00000
     14       8.6432     -0.00000
     15      10.4887      0.00000
     16      10.7708      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3815      1.00000
      2      -6.5713      1.00000
      3      -5.1478      1.00000
      4      -3.2932      1.00000
      5      -1.0014      1.00000
      6       1.6570      1.00000
      7       2.6649      1.00000
      8       3.5977     -0.03377
      9       4.8468     -0.00000
     10       5.0629     -0.00000
     11       6.6000     -0.00000
     12       7.5818     -0.00000
     13       8.1470     -0.00000
     14       8.6432     -0.00000
     15      10.4887      0.00000
     16      10.7708      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3815      1.00000
      2      -6.5713      1.00000
      3      -5.1478      1.00000
      4      -3.2932      1.00000
      5      -1.0014      1.00000
      6       1.6570      1.00000
      7       2.6649      1.00000
      8       3.5977     -0.03377
      9       4.8468     -0.00000
     10       5.0629     -0.00000
     11       6.6000     -0.00000
     12       7.5818     -0.00000
     13       8.1470     -0.00000
     14       8.6432     -0.00000
     15      10.4887      0.00000
     16      10.7717      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.1932      1.00000
      2      -3.1870      1.00000
      3      -2.3830      1.00000
      4      -2.3541      1.00000
      5      -1.1990      1.00000
      6      -0.8127      1.00000
      7       0.7256      1.00000
      8       1.4463      1.00000
      9       3.2841      0.83664
     10       3.4399      0.23250
     11       5.7249     -0.00000
     12       6.0468     -0.00000
     13       8.2804     -0.00000
     14       8.8091     -0.00000
     15      10.4394      0.00000
     16      10.5621      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1932      1.00000
      2      -3.1870      1.00000
      3      -2.3830      1.00000
      4      -2.3541      1.00000
      5      -1.1990      1.00000
      6      -0.8127      1.00000
      7       0.7256      1.00000
      8       1.4463      1.00000
      9       3.2841      0.83663
     10       3.4399      0.23252
     11       5.7249     -0.00000
     12       6.0468     -0.00000
     13       8.2804     -0.00000
     14       8.8091     -0.00000
     15      10.4394      0.00000
     16      10.5621      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1932      1.00000
      2      -3.1870      1.00000
      3      -2.3830      1.00000
      4      -2.3541      1.00000
      5      -1.1990      1.00000
      6      -0.8127      1.00000
      7       0.7256      1.00000
      8       1.4463      1.00000
      9       3.2841      0.83663
     10       3.4399      0.23252
     11       5.7249     -0.00000
     12       6.0468     -0.00000
     13       8.2804     -0.00000
     14       8.8091     -0.00000
     15      10.4394      0.00000
     16      10.5621      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2175      1.00000
      2      -7.4116      1.00000
      3      -5.9882      1.00000
      4      -4.1384      1.00000
      5      -1.8290      1.00000
      6       0.9672      1.00000
      7       3.8874     -0.00083
      8       6.1065     -0.00000
      9       6.6191     -0.00000
     10       7.3156     -0.00000
     11       7.3448     -0.00000
     12       7.5320     -0.00000
     13       7.5498     -0.00000
     14       8.4575     -0.00000
     15       8.8253     -0.00000
     16      10.0436      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2175      1.00000
      2      -7.4116      1.00000
      3      -5.9882      1.00000
      4      -4.1384      1.00000
      5      -1.8290      1.00000
      6       0.9672      1.00000
      7       3.8874     -0.00083
      8       6.1065     -0.00000
      9       6.6191     -0.00000
     10       7.3156     -0.00000
     11       7.3448     -0.00000
     12       7.5320     -0.00000
     13       7.5498     -0.00000
     14       8.4575     -0.00000
     15       8.8253     -0.00000
     16      10.0382      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2175      1.00000
      2      -7.4116      1.00000
      3      -5.9882      1.00000
      4      -4.1384      1.00000
      5      -1.8290      1.00000
      6       0.9672      1.00000
      7       3.8874     -0.00083
      8       6.1065     -0.00000
      9       6.6191     -0.00000
     10       7.3156     -0.00000
     11       7.3448     -0.00000
     12       7.5320     -0.00000
     13       7.5498     -0.00000
     14       8.4575     -0.00000
     15       8.8253     -0.00000
     16      10.0344      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8607      1.00000
      2      -4.0486      1.00000
      3      -2.6385      1.00000
      4      -0.8104      1.00000
      5       0.1346      1.00000
      6       0.7751      1.00000
      7       1.6827      1.00000
      8       2.6255      1.00000
      9       4.1545     -0.00000
     10       4.3580     -0.00000
     11       5.0501     -0.00000
     12       5.7847     -0.00000
     13       6.5982     -0.00000
     14       7.3692     -0.00000
     15       7.4755     -0.00000
     16       8.8469      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8607      1.00000
      2      -4.0486      1.00000
      3      -2.6385      1.00000
      4      -0.8104      1.00000
      5       0.1346      1.00000
      6       0.7751      1.00000
      7       1.6827      1.00000
      8       2.6255      1.00000
      9       4.1545     -0.00000
     10       4.3580     -0.00000
     11       5.0501     -0.00000
     12       5.7847     -0.00000
     13       6.5982     -0.00000
     14       7.3692     -0.00000
     15       7.4755     -0.00000
     16       8.8467      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8607      1.00000
      2      -4.0486      1.00000
      3      -2.6385      1.00000
      4      -0.8104      1.00000
      5       0.1346      1.00000
      6       0.7751      1.00000
      7       1.6827      1.00000
      8       2.6255      1.00000
      9       4.1545     -0.00000
     10       4.3580     -0.00000
     11       5.0501     -0.00000
     12       5.7847     -0.00000
     13       6.5982     -0.00000
     14       7.3692     -0.00000
     15       7.4755     -0.00000
     16       8.9006      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8607      1.00000
      2      -4.0486      1.00000
      3      -2.6385      1.00000
      4      -0.8104      1.00000
      5       0.1346      1.00000
      6       0.7751      1.00000
      7       1.6827      1.00000
      8       2.6255      1.00000
      9       4.1545     -0.00000
     10       4.3580     -0.00000
     11       5.0501     -0.00000
     12       5.7847     -0.00000
     13       6.5982     -0.00000
     14       7.3692     -0.00000
     15       7.4755     -0.00000
     16       8.8402      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8607      1.00000
      2      -4.0486      1.00000
      3      -2.6385      1.00000
      4      -0.8104      1.00000
      5       0.1346      1.00000
      6       0.7751      1.00000
      7       1.6827      1.00000
      8       2.6255      1.00000
      9       4.1545     -0.00000
     10       4.3580     -0.00000
     11       5.0501     -0.00000
     12       5.7847     -0.00000
     13       6.5982     -0.00000
     14       7.3692     -0.00000
     15       7.4755     -0.00000
     16       8.9059      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8607      1.00000
      2      -4.0486      1.00000
      3      -2.6385      1.00000
      4      -0.8104      1.00000
      5       0.1346      1.00000
      6       0.7751      1.00000
      7       1.6827      1.00000
      8       2.6255      1.00000
      9       4.1545     -0.00000
     10       4.3580     -0.00000
     11       5.0501     -0.00000
     12       5.7847     -0.00000
     13       6.5982     -0.00000
     14       7.3692     -0.00000
     15       7.4755     -0.00000
     16       8.9284      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6541      1.00000
      2      -0.6533      1.00000
      3      -0.6321      1.00000
      4       0.0871      1.00000
      5       0.1296      1.00000
      6       0.1307      1.00000
      7       1.1867      1.00000
      8       1.1905      1.00000
      9       1.8445      1.00000
     10       2.7509      1.00005
     11       4.1620     -0.00000
     12       4.1685     -0.00000
     13       5.9073     -0.00000
     14       5.9203     -0.00000
     15       5.9372     -0.00000
     16       8.0665     -0.00000
 Fermi energy:         3.3724762025

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7225      1.00000
      2      -9.9237      1.00000
      3      -8.5054      1.00000
      4      -6.6884      1.00000
      5      -4.3970      1.00000
      6      -1.5481      1.00000
      7       1.4998      1.00000
      8       4.5475     -0.00000
      9       5.3439     -0.00000
     10       7.8908     -0.00000
     11       7.9249     -0.00000
     12      11.8712      0.00000
     13      12.1314      0.00000
     14      16.2155      0.00000
     15      16.2221      0.00000
     16      16.2373      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8882      1.00000
      2      -9.0871      1.00000
      3      -7.6667      1.00000
      4      -5.8385      1.00000
      5      -3.5353      1.00000
      6      -0.7014      1.00000
      7       2.3491      1.00000
      8       5.2690     -0.00000
      9       6.0384     -0.00000
     10       8.4639     -0.00000
     11       8.5811     -0.00000
     12       9.8335      0.00000
     13      10.3422      0.00000
     14      11.4675      0.00000
     15      12.4724      0.00000
     16      12.7693      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8882      1.00000
      2      -9.0871      1.00000
      3      -7.6667      1.00000
      4      -5.8385      1.00000
      5      -3.5353      1.00000
      6      -0.7014      1.00000
      7       2.3491      1.00000
      8       5.2690     -0.00000
      9       6.0384     -0.00000
     10       8.4639     -0.00000
     11       8.5811     -0.00000
     12       9.8335      0.00000
     13      10.3422      0.00000
     14      11.4675      0.00000
     15      12.4724      0.00000
     16      12.7689      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8882      1.00000
      2      -9.0871      1.00000
      3      -7.6667      1.00000
      4      -5.8385      1.00000
      5      -3.5353      1.00000
      6      -0.7014      1.00000
      7       2.3491      1.00000
      8       5.2690     -0.00000
      9       6.0384     -0.00000
     10       8.4639     -0.00000
     11       8.5811     -0.00000
     12       9.8335      0.00000
     13      10.3422      0.00000
     14      11.4675      0.00000
     15      12.4724      0.00000
     16      12.7686      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3815      1.00000
      2      -6.5713      1.00000
      3      -5.1478      1.00000
      4      -3.2932      1.00000
      5      -1.0014      1.00000
      6       1.6570      1.00000
      7       2.6649      1.00000
      8       3.5977     -0.03377
      9       4.8468     -0.00000
     10       5.0629     -0.00000
     11       6.6000     -0.00000
     12       7.5818     -0.00000
     13       8.1470     -0.00000
     14       8.6432     -0.00000
     15      10.4887      0.00000
     16      10.7712      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3815      1.00000
      2      -6.5713      1.00000
      3      -5.1478      1.00000
      4      -3.2932      1.00000
      5      -1.0014      1.00000
      6       1.6570      1.00000
      7       2.6649      1.00000
      8       3.5977     -0.03377
      9       4.8468     -0.00000
     10       5.0629     -0.00000
     11       6.6000     -0.00000
     12       7.5818     -0.00000
     13       8.1470     -0.00000
     14       8.6432     -0.00000
     15      10.4887      0.00000
     16      10.7707      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3815      1.00000
      2      -6.5713      1.00000
      3      -5.1478      1.00000
      4      -3.2932      1.00000
      5      -1.0014      1.00000
      6       1.6570      1.00000
      7       2.6649      1.00000
      8       3.5977     -0.03377
      9       4.8468     -0.00000
     10       5.0629     -0.00000
     11       6.6000     -0.00000
     12       7.5818     -0.00000
     13       8.1470     -0.00000
     14       8.6432     -0.00000
     15      10.4887      0.00000
     16      10.7708      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.1932      1.00000
      2      -3.1870      1.00000
      3      -2.3830      1.00000
      4      -2.3541      1.00000
      5      -1.1990      1.00000
      6      -0.8127      1.00000
      7       0.7256      1.00000
      8       1.4463      1.00000
      9       3.2841      0.83663
     10       3.4399      0.23251
     11       5.7249     -0.00000
     12       6.0468     -0.00000
     13       8.2804     -0.00000
     14       8.8091     -0.00000
     15      10.4394      0.00000
     16      10.5621      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1932      1.00000
      2      -3.1870      1.00000
      3      -2.3830      1.00000
      4      -2.3541      1.00000
      5      -1.1990      1.00000
      6      -0.8127      1.00000
      7       0.7256      1.00000
      8       1.4463      1.00000
      9       3.2841      0.83664
     10       3.4399      0.23250
     11       5.7249     -0.00000
     12       6.0468     -0.00000
     13       8.2804     -0.00000
     14       8.8091     -0.00000
     15      10.4394      0.00000
     16      10.5621      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1932      1.00000
      2      -3.1870      1.00000
      3      -2.3830      1.00000
      4      -2.3541      1.00000
      5      -1.1990      1.00000
      6      -0.8127      1.00000
      7       0.7256      1.00000
      8       1.4463      1.00000
      9       3.2841      0.83664
     10       3.4399      0.23250
     11       5.7249     -0.00000
     12       6.0468     -0.00000
     13       8.2804     -0.00000
     14       8.8091     -0.00000
     15      10.4394      0.00000
     16      10.5621      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2175      1.00000
      2      -7.4116      1.00000
      3      -5.9882      1.00000
      4      -4.1384      1.00000
      5      -1.8290      1.00000
      6       0.9672      1.00000
      7       3.8874     -0.00083
      8       6.1066     -0.00000
      9       6.6191     -0.00000
     10       7.3156     -0.00000
     11       7.3448     -0.00000
     12       7.5320     -0.00000
     13       7.5498     -0.00000
     14       8.4575     -0.00000
     15       8.8253     -0.00000
     16      10.0205      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2175      1.00000
      2      -7.4116      1.00000
      3      -5.9882      1.00000
      4      -4.1384      1.00000
      5      -1.8290      1.00000
      6       0.9672      1.00000
      7       3.8874     -0.00083
      8       6.1065     -0.00000
      9       6.6191     -0.00000
     10       7.3156     -0.00000
     11       7.3448     -0.00000
     12       7.5320     -0.00000
     13       7.5498     -0.00000
     14       8.4575     -0.00000
     15       8.8253     -0.00000
     16      10.0197      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2175      1.00000
      2      -7.4116      1.00000
      3      -5.9882      1.00000
      4      -4.1384      1.00000
      5      -1.8290      1.00000
      6       0.9672      1.00000
      7       3.8874     -0.00083
      8       6.1065     -0.00000
      9       6.6191     -0.00000
     10       7.3156     -0.00000
     11       7.3448     -0.00000
     12       7.5320     -0.00000
     13       7.5498     -0.00000
     14       8.4575     -0.00000
     15       8.8253     -0.00000
     16      10.0349      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8607      1.00000
      2      -4.0486      1.00000
      3      -2.6385      1.00000
      4      -0.8104      1.00000
      5       0.1346      1.00000
      6       0.7751      1.00000
      7       1.6827      1.00000
      8       2.6255      1.00000
      9       4.1545     -0.00000
     10       4.3580     -0.00000
     11       5.0501     -0.00000
     12       5.7847     -0.00000
     13       6.5982     -0.00000
     14       7.3692     -0.00000
     15       7.4755     -0.00000
     16       8.8439      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8607      1.00000
      2      -4.0486      1.00000
      3      -2.6385      1.00000
      4      -0.8104      1.00000
      5       0.1346      1.00000
      6       0.7751      1.00000
      7       1.6827      1.00000
      8       2.6255      1.00000
      9       4.1545     -0.00000
     10       4.3580     -0.00000
     11       5.0501     -0.00000
     12       5.7847     -0.00000
     13       6.5982     -0.00000
     14       7.3692     -0.00000
     15       7.4755     -0.00000
     16       8.8403      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8607      1.00000
      2      -4.0486      1.00000
      3      -2.6385      1.00000
      4      -0.8104      1.00000
      5       0.1346      1.00000
      6       0.7751      1.00000
      7       1.6827      1.00000
      8       2.6255      1.00000
      9       4.1545     -0.00000
     10       4.3580     -0.00000
     11       5.0501     -0.00000
     12       5.7847     -0.00000
     13       6.5982     -0.00000
     14       7.3692     -0.00000
     15       7.4755     -0.00000
     16       8.8431      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8607      1.00000
      2      -4.0486      1.00000
      3      -2.6385      1.00000
      4      -0.8104      1.00000
      5       0.1346      1.00000
      6       0.7751      1.00000
      7       1.6827      1.00000
      8       2.6255      1.00000
      9       4.1545     -0.00000
     10       4.3580     -0.00000
     11       5.0501     -0.00000
     12       5.7847     -0.00000
     13       6.5982     -0.00000
     14       7.3692     -0.00000
     15       7.4755     -0.00000
     16       8.8559      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8607      1.00000
      2      -4.0486      1.00000
      3      -2.6385      1.00000
      4      -0.8104      1.00000
      5       0.1346      1.00000
      6       0.7751      1.00000
      7       1.6827      1.00000
      8       2.6255      1.00000
      9       4.1545     -0.00000
     10       4.3580     -0.00000
     11       5.0501     -0.00000
     12       5.7847     -0.00000
     13       6.5982     -0.00000
     14       7.3692     -0.00000
     15       7.4755     -0.00000
     16       8.8410      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8607      1.00000
      2      -4.0486      1.00000
      3      -2.6385      1.00000
      4      -0.8104      1.00000
      5       0.1346      1.00000
      6       0.7751      1.00000
      7       1.6827      1.00000
      8       2.6255      1.00000
      9       4.1545     -0.00000
     10       4.3580     -0.00000
     11       5.0501     -0.00000
     12       5.7847     -0.00000
     13       6.5982     -0.00000
     14       7.3692     -0.00000
     15       7.4755     -0.00000
     16       8.8491      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6541      1.00000
      2      -0.6533      1.00000
      3      -0.6321      1.00000
      4       0.0871      1.00000
      5       0.1296      1.00000
      6       0.1307      1.00000
      7       1.1867      1.00000
      8       1.1905      1.00000
      9       1.8445      1.00000
     10       2.7509      1.00005
     11       4.1620     -0.00000
     12       4.1685     -0.00000
     13       5.9072     -0.00000
     14       5.9203     -0.00000
     15       5.9372     -0.00000
     16       8.0651     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.062  13.761   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.761  23.484   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 pseudopotential strength for first ion, spin component:           2
  8.062  13.761   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.761  23.484   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
117.573 -62.785  -0.000  -0.197  -0.000   0.000  -0.004   0.000
-62.785  33.528   0.000   0.096   0.000  -0.000   0.004  -0.000
 -0.000   0.000   2.090   0.000  -0.000  -0.324  -0.000   0.000
 -0.197   0.096   0.000   1.618  -0.000  -0.000  -0.249   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
 -0.004   0.004  -0.000  -0.249   0.000   0.000   0.038  -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     33.2609: real time     33.4966
    FORNL :  cpu time      0.3806: real time      0.3852
    FORCOR:  cpu time      1.9642: real time      1.9753
    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
 -----------------------------------------------------------------------------------------------
   -.120E-04 -.151E-05 0.178E+03   0.419E-13 0.266E-13 -.177E+03   0.148E-04 0.877E-06 -.101E+01
   -.529E-05 0.207E-05 0.876E+02   -.642E-14 -.184E-14 -.884E+02   0.329E-05 -.407E-05 0.837E+00
   -.669E-06 0.768E-05 -.349E+00   -.119E-12 -.677E-13 0.317E+00   0.219E-05 -.952E-05 0.388E-01
   0.798E-07 -.402E-05 -.877E+02   0.117E-12 0.702E-13 0.885E+02   -.330E-05 0.557E-05 -.846E+00
   -.429E-05 -.115E-05 -.178E+03   -.434E-13 -.242E-13 0.177E+03   0.532E-05 0.105E-05 0.978E+00
 -----------------------------------------------------------------------------------------------
   -.232E-04 0.340E-05 -.885E-02   -.971E-14 0.313E-14 -.284E-13   0.222E-04 -.609E-05 0.224E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000004      0.000000     -0.018490
      0.00000      0.00000      2.36273        -0.000002     -0.000001      0.002671
      1.42873      0.82488      4.74014         0.000001     -0.000001      0.006741
      2.85746      1.64976      7.12667        -0.000003      0.000002      0.006677
      0.00000      0.00000      9.49929         0.000000      0.000000      0.002401
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000003     -0.006426


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.15386798 eV

  energy  without entropy=      -14.15248608  energy(sigma->0) =      -14.15340735
 
 d Force = 0.9872301E-06[ 0.290E-06, 0.168E-05]  d Energy = 0.3523382E-05-0.254E-05
 d Force =-0.7488725E-01[-0.749E-01,-0.749E-01]  d Ewald  =-0.7488725E-01 0.156E-10


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


    POTLOK:  cpu time      1.9667: real time      1.9772


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.497E-05   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.5632
 eigenvalue spectrum of G is  4.3039  4.3039  2.0817


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


    WAVPRE:  cpu time      0.0060: real time      0.0637
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0341: real time      0.0343
    POTLOK:  cpu time      1.9672: real time      1.9786
    EDDIAG:  cpu time     40.6074: real time     40.9313
    CHARGE:  cpu time      0.1158: real time      0.1169
 writing wavefunctions
     LOOP+:  cpu time    336.1793: real time    339.0268


--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time      0.7250: real time      0.7304
    SETDIJ:  cpu time      1.2395: real time      1.2445
    TRIAL :  cpu time     40.8782: real time     41.2053
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1163: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time     42.9633: real time     43.3026

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9331858E-04  (-0.3808686E-03)
 number of electron      15.0000000 magnetization       0.0000007
 augmentation part       -0.0039095 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.96802264
  -Hartree energ DENC   =      -666.84568615
  -exchange      EXHF   =        33.17649133
  -V(xc)+E(xc)   XCENC  =       -83.60873229
  PAW double counting   =    104334.54822945  -104233.59334621
  entropy T*S    EENTRO =        -0.00138111
  eigenvalues    EBANDS =       -34.37875484
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15377141 eV

  energy without entropy =      -14.15239030  energy(sigma->0) =      -14.15331104
  exchange ACFDT corr.  =        -0.00323077  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7242: real time      0.7296
    SETDIJ:  cpu time      1.2488: real time      1.2540
    TRIAL :  cpu time     40.9346: real time     41.2626
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1165: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time     43.0259: real time     43.3656

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1352259E-04  (-0.2290357E-03)
 number of electron      15.0000000 magnetization       0.0000007
 augmentation part       -0.0039097 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.96802264
  -Hartree energ DENC   =      -666.86083394
  -exchange      EXHF   =        33.17654726
  -V(xc)+E(xc)   XCENC  =       -83.60871505
  PAW double counting   =    104334.59004698  -104233.63515341
  entropy T*S    EENTRO =        -0.00138138
  eigenvalues    EBANDS =       -34.36367549
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15375789 eV

  energy without entropy =      -14.15237651  energy(sigma->0) =      -14.15329743
  exchange ACFDT corr.  =        -0.00323198  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     33(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7235: real time      0.7290
    SETDIJ:  cpu time      1.2400: real time      1.2456
    TRIAL :  cpu time     40.7115: real time     41.0388
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1165: real time      0.1177
    --------------------------------------------
      LOOP:  cpu time     42.7933: real time     43.1327

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1063736E-03  ( 0.5578180E-05)
 number of electron      15.0000000 magnetization       0.0000007
 augmentation part       -0.0039099 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.96802264
  -Hartree energ DENC   =      -666.86787418
  -exchange      EXHF   =        33.17656689
  -V(xc)+E(xc)   XCENC  =       -83.60870622
  PAW double counting   =    104334.10847987  -104233.15359413
  entropy T*S    EENTRO =        -0.00138008
  eigenvalues    EBANDS =       -34.35676199
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15386426 eV

  energy without entropy =      -14.15248418  energy(sigma->0) =      -14.15340423
  exchange ACFDT corr.  =        -0.00323212  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     33(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7247: real time      0.7304
    SETDIJ:  cpu time      1.2404: real time      1.2455
    TRIAL :  cpu time     40.8749: real time     41.2005
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1164: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time     42.9581: real time     43.2956

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2302616E-04  (-0.7962133E-04)
 number of electron      15.0000000 magnetization       0.0000007
 augmentation part       -0.0039102 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.96802264
  -Hartree energ DENC   =      -666.86261066
  -exchange      EXHF   =        33.17656044
  -V(xc)+E(xc)   XCENC  =       -83.60870886
  PAW double counting   =    104333.56051226  -104232.60563070
  entropy T*S    EENTRO =        -0.00137876
  eigenvalues    EBANDS =       -34.36199050
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15384123 eV

  energy without entropy =      -14.15246247  energy(sigma->0) =      -14.15338165
  exchange ACFDT corr.  =        -0.00323117  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     33(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7297
    SETDIJ:  cpu time      1.2376: real time      1.2427
    TRIAL :  cpu time     40.7827: real time     41.1107
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1161: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time     42.8619: real time     43.2020

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1492142E-04  (-0.1440396E-04)
 number of electron      15.0000000 magnetization       0.0000007
 augmentation part       -0.0039105 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.96802264
  -Hartree energ DENC   =      -666.85655845
  -exchange      EXHF   =        33.17655674
  -V(xc)+E(xc)   XCENC  =       -83.60871258
  PAW double counting   =    104333.09695198  -104232.14206505
  entropy T*S    EENTRO =        -0.00137830
  eigenvalues    EBANDS =       -34.36805691
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15385615 eV

  energy without entropy =      -14.15247785  energy(sigma->0) =      -14.15339672
  exchange ACFDT corr.  =        -0.00323025  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     33(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7242: real time      0.7300
    SETDIJ:  cpu time      1.2339: real time      1.2391
    TRIAL :  cpu time     40.7722: real time     41.0999
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.5550: real time     40.8793
    CHARGE:  cpu time      0.1159: real time      0.1170
    --------------------------------------------
      LOOP:  cpu time     83.4030: real time     84.0671

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9206298E-05  (-0.5106735E-05)
 number of electron      15.0000000 magnetization       0.0000007
 augmentation part       -0.0039107 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.96802264
  -Hartree energ DENC   =      -666.85712249
  -exchange      EXHF   =        33.17657177
  -V(xc)+E(xc)   XCENC  =       -83.60871084
  PAW double counting   =    104332.61642783  -104231.66154277
  entropy T*S    EENTRO =        -0.00137823
  eigenvalues    EBANDS =       -34.36750758
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15386536 eV

  energy without entropy =      -14.15248713  energy(sigma->0) =      -14.15340595
  exchange ACFDT corr.  =        -0.00322989  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9282


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7557       2 -69.8465       3 -69.5719       4 -69.8640       5 -69.7777
 
 
 
 E-fermi :   3.3726     XC(G=0):  -5.1364     alpha+bet : -8.9779

 Fermi energy:         3.3726017132

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7232      1.00000
      2      -9.9237      1.00000
      3      -8.5056      1.00000
      4      -6.6887      1.00000
      5      -4.3970      1.00000
      6      -1.5483      1.00000
      7       1.5000      1.00000
      8       4.5476     -0.00000
      9       5.3442     -0.00000
     10       7.8909     -0.00000
     11       7.9250     -0.00000
     12      11.8713      0.00000
     13      12.1315      0.00000
     14      16.2148      0.00000
     15      16.2238      0.00000
     16      16.2361      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8890      1.00000
      2      -9.0872      1.00000
      3      -7.6669      1.00000
      4      -5.8388      1.00000
      5      -3.5353      1.00000
      6      -0.7016      1.00000
      7       2.3493      1.00000
      8       5.2691     -0.00000
      9       6.0387     -0.00000
     10       8.4639     -0.00000
     11       8.5813     -0.00000
     12       9.8328      0.00000
     13      10.3422      0.00000
     14      11.4673      0.00000
     15      12.4725      0.00000
     16      12.7684      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8890      1.00000
      2      -9.0872      1.00000
      3      -7.6669      1.00000
      4      -5.8388      1.00000
      5      -3.5353      1.00000
      6      -0.7016      1.00000
      7       2.3493      1.00000
      8       5.2691     -0.00000
      9       6.0387     -0.00000
     10       8.4639     -0.00000
     11       8.5813     -0.00000
     12       9.8328      0.00000
     13      10.3422      0.00000
     14      11.4673      0.00000
     15      12.4725      0.00000
     16      12.7688      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8890      1.00000
      2      -9.0872      1.00000
      3      -7.6669      1.00000
      4      -5.8388      1.00000
      5      -3.5353      1.00000
      6      -0.7016      1.00000
      7       2.3493      1.00000
      8       5.2691     -0.00000
      9       6.0387     -0.00000
     10       8.4639     -0.00000
     11       8.5813     -0.00000
     12       9.8328      0.00000
     13      10.3422      0.00000
     14      11.4673      0.00000
     15      12.4725      0.00000
     16      12.7689      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3823      1.00000
      2      -6.5714      1.00000
      3      -5.1480      1.00000
      4      -3.2935      1.00000
      5      -1.0014      1.00000
      6       1.6567      1.00000
      7       2.6642      1.00000
      8       3.5977     -0.03375
      9       4.8468     -0.00000
     10       5.0628     -0.00000
     11       6.5997     -0.00000
     12       7.5818     -0.00000
     13       8.1473     -0.00000
     14       8.6431     -0.00000
     15      10.4888      0.00000
     16      10.7709      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3823      1.00000
      2      -6.5714      1.00000
      3      -5.1480      1.00000
      4      -3.2935      1.00000
      5      -1.0014      1.00000
      6       1.6567      1.00000
      7       2.6642      1.00000
      8       3.5977     -0.03375
      9       4.8468     -0.00000
     10       5.0628     -0.00000
     11       6.5997     -0.00000
     12       7.5818     -0.00000
     13       8.1473     -0.00000
     14       8.6431     -0.00000
     15      10.4888      0.00000
     16      10.7709      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3823      1.00000
      2      -6.5714      1.00000
      3      -5.1480      1.00000
      4      -3.2935      1.00000
      5      -1.0014      1.00000
      6       1.6567      1.00000
      7       2.6642      1.00000
      8       3.5977     -0.03375
      9       4.8468     -0.00000
     10       5.0628     -0.00000
     11       6.5997     -0.00000
     12       7.5818     -0.00000
     13       8.1473     -0.00000
     14       8.6431     -0.00000
     15      10.4888      0.00000
     16      10.7717      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.1940      1.00000
      2      -3.1878      1.00000
      3      -2.3830      1.00000
      4      -2.3542      1.00000
      5      -1.1992      1.00000
      6      -0.8129      1.00000
      7       0.7253      1.00000
      8       1.4460      1.00000
      9       3.2841      0.83682
     10       3.4398      0.23230
     11       5.7248     -0.00000
     12       6.0466     -0.00000
     13       8.2806     -0.00000
     14       8.8092     -0.00000
     15      10.4385      0.00000
     16      10.5620      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1940      1.00000
      2      -3.1878      1.00000
      3      -2.3830      1.00000
      4      -2.3542      1.00000
      5      -1.1992      1.00000
      6      -0.8129      1.00000
      7       0.7253      1.00000
      8       1.4460      1.00000
      9       3.2841      0.83681
     10       3.4398      0.23231
     11       5.7248     -0.00000
     12       6.0466     -0.00000
     13       8.2806     -0.00000
     14       8.8092     -0.00000
     15      10.4385      0.00000
     16      10.5620      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1940      1.00000
      2      -3.1878      1.00000
      3      -2.3830      1.00000
      4      -2.3542      1.00000
      5      -1.1992      1.00000
      6      -0.8129      1.00000
      7       0.7253      1.00000
      8       1.4460      1.00000
      9       3.2841      0.83681
     10       3.4398      0.23231
     11       5.7248     -0.00000
     12       6.0466     -0.00000
     13       8.2806     -0.00000
     14       8.8092     -0.00000
     15      10.4385      0.00000
     16      10.5620      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2183      1.00000
      2      -7.4117      1.00000
      3      -5.9883      1.00000
      4      -4.1387      1.00000
      5      -1.8290      1.00000
      6       0.9670      1.00000
      7       3.8875     -0.00082
      8       6.1062     -0.00000
      9       6.6186     -0.00000
     10       7.3153     -0.00000
     11       7.3445     -0.00000
     12       7.5321     -0.00000
     13       7.5501     -0.00000
     14       8.4573     -0.00000
     15       8.8251     -0.00000
     16      10.0435      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2183      1.00000
      2      -7.4117      1.00000
      3      -5.9883      1.00000
      4      -4.1387      1.00000
      5      -1.8290      1.00000
      6       0.9670      1.00000
      7       3.8875     -0.00082
      8       6.1062     -0.00000
      9       6.6186     -0.00000
     10       7.3153     -0.00000
     11       7.3445     -0.00000
     12       7.5321     -0.00000
     13       7.5501     -0.00000
     14       8.4573     -0.00000
     15       8.8251     -0.00000
     16      10.0380      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2183      1.00000
      2      -7.4117      1.00000
      3      -5.9883      1.00000
      4      -4.1387      1.00000
      5      -1.8290      1.00000
      6       0.9670      1.00000
      7       3.8875     -0.00082
      8       6.1062     -0.00000
      9       6.6186     -0.00000
     10       7.3153     -0.00000
     11       7.3445     -0.00000
     12       7.5321     -0.00000
     13       7.5501     -0.00000
     14       8.4573     -0.00000
     15       8.8251     -0.00000
     16      10.0343      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8615      1.00000
      2      -4.0486      1.00000
      3      -2.6386      1.00000
      4      -0.8108      1.00000
      5       0.1338      1.00000
      6       0.7751      1.00000
      7       1.6827      1.00000
      8       2.6253      1.00000
      9       4.1543     -0.00000
     10       4.3576     -0.00000
     11       5.0494     -0.00000
     12       5.7847     -0.00000
     13       6.5982     -0.00000
     14       7.3693     -0.00000
     15       7.4753     -0.00000
     16       8.8462      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8615      1.00000
      2      -4.0486      1.00000
      3      -2.6386      1.00000
      4      -0.8108      1.00000
      5       0.1338      1.00000
      6       0.7751      1.00000
      7       1.6827      1.00000
      8       2.6253      1.00000
      9       4.1543     -0.00000
     10       4.3576     -0.00000
     11       5.0494     -0.00000
     12       5.7847     -0.00000
     13       6.5982     -0.00000
     14       7.3693     -0.00000
     15       7.4753     -0.00000
     16       8.8461      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8615      1.00000
      2      -4.0486      1.00000
      3      -2.6386      1.00000
      4      -0.8108      1.00000
      5       0.1338      1.00000
      6       0.7751      1.00000
      7       1.6827      1.00000
      8       2.6253      1.00000
      9       4.1543     -0.00000
     10       4.3576     -0.00000
     11       5.0494     -0.00000
     12       5.7847     -0.00000
     13       6.5982     -0.00000
     14       7.3693     -0.00000
     15       7.4753     -0.00000
     16       8.8991      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8615      1.00000
      2      -4.0486      1.00000
      3      -2.6386      1.00000
      4      -0.8108      1.00000
      5       0.1338      1.00000
      6       0.7751      1.00000
      7       1.6827      1.00000
      8       2.6253      1.00000
      9       4.1543     -0.00000
     10       4.3576     -0.00000
     11       5.0494     -0.00000
     12       5.7847     -0.00000
     13       6.5982     -0.00000
     14       7.3693     -0.00000
     15       7.4753     -0.00000
     16       8.8399      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8615      1.00000
      2      -4.0486      1.00000
      3      -2.6386      1.00000
      4      -0.8108      1.00000
      5       0.1338      1.00000
      6       0.7751      1.00000
      7       1.6827      1.00000
      8       2.6253      1.00000
      9       4.1543     -0.00000
     10       4.3576     -0.00000
     11       5.0494     -0.00000
     12       5.7847     -0.00000
     13       6.5982     -0.00000
     14       7.3693     -0.00000
     15       7.4753     -0.00000
     16       8.9046      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8615      1.00000
      2      -4.0486      1.00000
      3      -2.6386      1.00000
      4      -0.8108      1.00000
      5       0.1338      1.00000
      6       0.7751      1.00000
      7       1.6827      1.00000
      8       2.6253      1.00000
      9       4.1543     -0.00000
     10       4.3576     -0.00000
     11       5.0494     -0.00000
     12       5.7847     -0.00000
     13       6.5982     -0.00000
     14       7.3693     -0.00000
     15       7.4753     -0.00000
     16       8.9277      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6554      1.00000
      2      -0.6536      1.00000
      3      -0.6329      1.00000
      4       0.0868      1.00000
      5       0.1290      1.00000
      6       0.1314      1.00000
      7       1.1857      1.00000
      8       1.1910      1.00000
      9       1.8443      1.00000
     10       2.7506      1.00005
     11       4.1631     -0.00000
     12       4.1669     -0.00000
     13       5.9075     -0.00000
     14       5.9200     -0.00000
     15       5.9372     -0.00000
     16       8.0664     -0.00000
 Fermi energy:         3.3726017132

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7232      1.00000
      2      -9.9237      1.00000
      3      -8.5056      1.00000
      4      -6.6887      1.00000
      5      -4.3970      1.00000
      6      -1.5483      1.00000
      7       1.5000      1.00000
      8       4.5476     -0.00000
      9       5.3442     -0.00000
     10       7.8909     -0.00000
     11       7.9250     -0.00000
     12      11.8713      0.00000
     13      12.1315      0.00000
     14      16.2147      0.00000
     15      16.2212      0.00000
     16      16.2364      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8890      1.00000
      2      -9.0872      1.00000
      3      -7.6669      1.00000
      4      -5.8388      1.00000
      5      -3.5353      1.00000
      6      -0.7016      1.00000
      7       2.3493      1.00000
      8       5.2691     -0.00000
      9       6.0387     -0.00000
     10       8.4639     -0.00000
     11       8.5813     -0.00000
     12       9.8328      0.00000
     13      10.3422      0.00000
     14      11.4673      0.00000
     15      12.4725      0.00000
     16      12.7691      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8890      1.00000
      2      -9.0872      1.00000
      3      -7.6669      1.00000
      4      -5.8388      1.00000
      5      -3.5353      1.00000
      6      -0.7016      1.00000
      7       2.3493      1.00000
      8       5.2691     -0.00000
      9       6.0387     -0.00000
     10       8.4639     -0.00000
     11       8.5813     -0.00000
     12       9.8328      0.00000
     13      10.3422      0.00000
     14      11.4673      0.00000
     15      12.4725      0.00000
     16      12.7687      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8890      1.00000
      2      -9.0872      1.00000
      3      -7.6669      1.00000
      4      -5.8388      1.00000
      5      -3.5353      1.00000
      6      -0.7016      1.00000
      7       2.3493      1.00000
      8       5.2691     -0.00000
      9       6.0387     -0.00000
     10       8.4639     -0.00000
     11       8.5813     -0.00000
     12       9.8328      0.00000
     13      10.3422      0.00000
     14      11.4673      0.00000
     15      12.4725      0.00000
     16      12.7685      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3823      1.00000
      2      -6.5714      1.00000
      3      -5.1480      1.00000
      4      -3.2935      1.00000
      5      -1.0014      1.00000
      6       1.6567      1.00000
      7       2.6642      1.00000
      8       3.5977     -0.03375
      9       4.8468     -0.00000
     10       5.0628     -0.00000
     11       6.5997     -0.00000
     12       7.5818     -0.00000
     13       8.1473     -0.00000
     14       8.6431     -0.00000
     15      10.4888      0.00000
     16      10.7713      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3823      1.00000
      2      -6.5714      1.00000
      3      -5.1480      1.00000
      4      -3.2935      1.00000
      5      -1.0014      1.00000
      6       1.6567      1.00000
      7       2.6642      1.00000
      8       3.5977     -0.03375
      9       4.8468     -0.00000
     10       5.0628     -0.00000
     11       6.5997     -0.00000
     12       7.5818     -0.00000
     13       8.1473     -0.00000
     14       8.6431     -0.00000
     15      10.4888      0.00000
     16      10.7708      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3823      1.00000
      2      -6.5714      1.00000
      3      -5.1480      1.00000
      4      -3.2935      1.00000
      5      -1.0014      1.00000
      6       1.6567      1.00000
      7       2.6642      1.00000
      8       3.5977     -0.03375
      9       4.8468     -0.00000
     10       5.0628     -0.00000
     11       6.5997     -0.00000
     12       7.5818     -0.00000
     13       8.1473     -0.00000
     14       8.6431     -0.00000
     15      10.4888      0.00000
     16      10.7709      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.1940      1.00000
      2      -3.1878      1.00000
      3      -2.3830      1.00000
      4      -2.3542      1.00000
      5      -1.1992      1.00000
      6      -0.8129      1.00000
      7       0.7253      1.00000
      8       1.4460      1.00000
      9       3.2841      0.83681
     10       3.4398      0.23230
     11       5.7248     -0.00000
     12       6.0466     -0.00000
     13       8.2806     -0.00000
     14       8.8092     -0.00000
     15      10.4385      0.00000
     16      10.5620      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1940      1.00000
      2      -3.1878      1.00000
      3      -2.3830      1.00000
      4      -2.3542      1.00000
      5      -1.1992      1.00000
      6      -0.8129      1.00000
      7       0.7253      1.00000
      8       1.4460      1.00000
      9       3.2841      0.83682
     10       3.4398      0.23229
     11       5.7248     -0.00000
     12       6.0466     -0.00000
     13       8.2806     -0.00000
     14       8.8092     -0.00000
     15      10.4385      0.00000
     16      10.5620      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1940      1.00000
      2      -3.1878      1.00000
      3      -2.3830      1.00000
      4      -2.3542      1.00000
      5      -1.1992      1.00000
      6      -0.8129      1.00000
      7       0.7253      1.00000
      8       1.4460      1.00000
      9       3.2841      0.83682
     10       3.4398      0.23229
     11       5.7248     -0.00000
     12       6.0466     -0.00000
     13       8.2806     -0.00000
     14       8.8092     -0.00000
     15      10.4385      0.00000
     16      10.5620      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2183      1.00000
      2      -7.4117      1.00000
      3      -5.9883      1.00000
      4      -4.1387      1.00000
      5      -1.8290      1.00000
      6       0.9670      1.00000
      7       3.8875     -0.00082
      8       6.1062     -0.00000
      9       6.6186     -0.00000
     10       7.3153     -0.00000
     11       7.3445     -0.00000
     12       7.5321     -0.00000
     13       7.5501     -0.00000
     14       8.4573     -0.00000
     15       8.8251     -0.00000
     16      10.0206      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2183      1.00000
      2      -7.4117      1.00000
      3      -5.9883      1.00000
      4      -4.1387      1.00000
      5      -1.8290      1.00000
      6       0.9670      1.00000
      7       3.8875     -0.00082
      8       6.1062     -0.00000
      9       6.6186     -0.00000
     10       7.3153     -0.00000
     11       7.3445     -0.00000
     12       7.5321     -0.00000
     13       7.5501     -0.00000
     14       8.4573     -0.00000
     15       8.8251     -0.00000
     16      10.0197      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2183      1.00000
      2      -7.4117      1.00000
      3      -5.9883      1.00000
      4      -4.1387      1.00000
      5      -1.8290      1.00000
      6       0.9670      1.00000
      7       3.8875     -0.00082
      8       6.1062     -0.00000
      9       6.6186     -0.00000
     10       7.3153     -0.00000
     11       7.3445     -0.00000
     12       7.5321     -0.00000
     13       7.5501     -0.00000
     14       8.4573     -0.00000
     15       8.8251     -0.00000
     16      10.0350      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8615      1.00000
      2      -4.0486      1.00000
      3      -2.6386      1.00000
      4      -0.8108      1.00000
      5       0.1338      1.00000
      6       0.7751      1.00000
      7       1.6827      1.00000
      8       2.6253      1.00000
      9       4.1543     -0.00000
     10       4.3576     -0.00000
     11       5.0494     -0.00000
     12       5.7847     -0.00000
     13       6.5982     -0.00000
     14       7.3693     -0.00000
     15       7.4753     -0.00000
     16       8.8435      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8615      1.00000
      2      -4.0486      1.00000
      3      -2.6386      1.00000
      4      -0.8108      1.00000
      5       0.1338      1.00000
      6       0.7751      1.00000
      7       1.6827      1.00000
      8       2.6253      1.00000
      9       4.1543     -0.00000
     10       4.3576     -0.00000
     11       5.0494     -0.00000
     12       5.7847     -0.00000
     13       6.5982     -0.00000
     14       7.3693     -0.00000
     15       7.4753     -0.00000
     16       8.8400      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8615      1.00000
      2      -4.0486      1.00000
      3      -2.6386      1.00000
      4      -0.8108      1.00000
      5       0.1338      1.00000
      6       0.7751      1.00000
      7       1.6827      1.00000
      8       2.6253      1.00000
      9       4.1543     -0.00000
     10       4.3576     -0.00000
     11       5.0494     -0.00000
     12       5.7847     -0.00000
     13       6.5982     -0.00000
     14       7.3693     -0.00000
     15       7.4753     -0.00000
     16       8.8428      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8615      1.00000
      2      -4.0486      1.00000
      3      -2.6386      1.00000
      4      -0.8108      1.00000
      5       0.1338      1.00000
      6       0.7751      1.00000
      7       1.6827      1.00000
      8       2.6253      1.00000
      9       4.1543     -0.00000
     10       4.3576     -0.00000
     11       5.0494     -0.00000
     12       5.7847     -0.00000
     13       6.5982     -0.00000
     14       7.3693     -0.00000
     15       7.4753     -0.00000
     16       8.8550      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8615      1.00000
      2      -4.0486      1.00000
      3      -2.6386      1.00000
      4      -0.8108      1.00000
      5       0.1338      1.00000
      6       0.7751      1.00000
      7       1.6827      1.00000
      8       2.6253      1.00000
      9       4.1543     -0.00000
     10       4.3576     -0.00000
     11       5.0494     -0.00000
     12       5.7847     -0.00000
     13       6.5982     -0.00000
     14       7.3693     -0.00000
     15       7.4753     -0.00000
     16       8.8407      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8615      1.00000
      2      -4.0486      1.00000
      3      -2.6386      1.00000
      4      -0.8108      1.00000
      5       0.1338      1.00000
      6       0.7751      1.00000
      7       1.6827      1.00000
      8       2.6253      1.00000
      9       4.1543     -0.00000
     10       4.3576     -0.00000
     11       5.0494     -0.00000
     12       5.7847     -0.00000
     13       6.5982     -0.00000
     14       7.3693     -0.00000
     15       7.4753     -0.00000
     16       8.8485      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6554      1.00000
      2      -0.6536      1.00000
      3      -0.6329      1.00000
      4       0.0868      1.00000
      5       0.1290      1.00000
      6       0.1314      1.00000
      7       1.1857      1.00000
      8       1.1910      1.00000
      9       1.8443      1.00000
     10       2.7506      1.00005
     11       4.1631     -0.00000
     12       4.1669     -0.00000
     13       5.9075     -0.00000
     14       5.9200     -0.00000
     15       5.9372     -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  13.761   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.761  23.485   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 pseudopotential strength for first ion, spin component:           2
  8.062  13.761   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.761  23.485   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
117.571 -62.784  -0.000  -0.196  -0.000   0.000  -0.004   0.000
-62.784  33.528   0.000   0.096   0.000  -0.000   0.004  -0.000
 -0.000   0.000   2.089   0.000  -0.000  -0.324  -0.000   0.000
 -0.196   0.096   0.000   1.618  -0.000  -0.000  -0.249   0.000
 -0.000   0.000  -0.000  -0.000   2.089   0.000   0.000  -0.324
  0.000  -0.000  -0.324  -0.000   0.000   0.050   0.000  -0.000
 -0.004   0.004  -0.000  -0.249   0.000   0.000   0.038  -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     33.3216: real time     33.5577
    FORNL :  cpu time      0.3806: real time      0.3852
    FORCOR:  cpu time      1.9667: real time      1.9773
    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
 -----------------------------------------------------------------------------------------------
   -.894E-06 -.198E-05 0.178E+03   0.433E-13 0.263E-13 -.177E+03   0.167E-05 0.161E-05 -.101E+01
   -.396E-05 -.911E-06 0.876E+02   -.181E-14 0.883E-16 -.884E+02   0.349E-05 0.464E-07 0.838E+00
   -.284E-06 0.629E-05 -.331E+00   -.129E-12 -.733E-13 0.318E+00   0.976E-06 -.729E-05 0.401E-01
   -.725E-06 -.456E-05 -.877E+02   0.121E-12 0.731E-13 0.885E+02   -.436E-06 0.528E-05 -.844E+00
   -.388E-06 -.890E-06 -.178E+03   -.430E-13 -.231E-13 0.177E+03   0.342E-06 0.892E-06 0.976E+00
 -----------------------------------------------------------------------------------------------
   -.544E-05 -.145E-05 0.295E-01   -.971E-14 0.313E-14 -.568E-13   0.604E-05 0.534E-06 0.406E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001      0.000000     -0.029052
      0.00000      0.00000      2.36268        -0.000001     -0.000001      0.006947
      1.42873      0.82488      4.73997        -0.000000     -0.000001      0.019698
      2.85746      1.64976      7.12632        -0.000001      0.000001      0.011513
      0.00000      0.00000      9.49912        -0.000000      0.000000     -0.009106
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000001      0.034023


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.15386536 eV

  energy  without entropy=      -14.15248713  energy(sigma->0) =      -14.15340595
 
 d Force =-0.5136761E-05[-0.622E-05,-0.405E-05]  d Energy =-0.2622037E-05-0.251E-05
 d Force =-0.5744763E-01[-0.574E-01,-0.574E-01]  d Ewald  =-0.5744763E-01-0.216E-11


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


    POTLOK:  cpu time      1.9689: real time      1.9794


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.314E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.2305
 eigenvalue spectrum of G is  2.4382  2.0229


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


    WAVPRE:  cpu time      0.0062: real time      0.0636
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0342: real time      0.0343
    POTLOK:  cpu time      1.9605: real time      1.9716
    EDDIAG:  cpu time     40.6628: real time     40.9854
    CHARGE:  cpu time      0.1164: real time      0.1175
 writing wavefunctions
     LOOP+:  cpu time    378.6729: real time    381.8130


--------------------------------------- Iteration     34(   1)  ---------------------------------------


    POTLOK:  cpu time      0.7346: real time      0.7404
    SETDIJ:  cpu time      1.2490: real time      1.2542
    TRIAL :  cpu time     40.5694: real time     40.8971
    CORREC:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.1155: real time      0.1166
    --------------------------------------------
      LOOP:  cpu time     42.6727: real time     43.0132

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2719893E-02  (-0.1124623E-01)
 number of electron      15.0000000 magnetization       0.0000007
 augmentation part       -0.0039195 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.72866538
  -Hartree energ DENC   =      -666.68097711
  -exchange      EXHF   =        33.17603771
  -V(xc)+E(xc)   XCENC  =       -83.60889494
  PAW double counting   =    104327.46751630  -104226.51252415
  entropy T*S    EENTRO =        -0.00136185
  eigenvalues    EBANDS =       -34.30097670
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15113626 eV

  energy without entropy =      -14.14977441  energy(sigma->0) =      -14.15068231
  exchange ACFDT corr.  =        -0.00322318  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7241: real time      0.7299
    SETDIJ:  cpu time      1.2457: real time      1.2508
    TRIAL :  cpu time     40.9686: real time     41.3001
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1165: real time      0.1177
    --------------------------------------------
      LOOP:  cpu time     43.0571: real time     43.4008

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4271593E-03  (-0.6774059E-02)
 number of electron      15.0000000 magnetization       0.0000008
 augmentation part       -0.0039199 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.72866538
  -Hartree energ DENC   =      -666.63628773
  -exchange      EXHF   =        33.17577122
  -V(xc)+E(xc)   XCENC  =       -83.60898079
  PAW double counting   =    104325.95106169  -104224.99607773
  entropy T*S    EENTRO =        -0.00135822
  eigenvalues    EBANDS =       -34.34488353
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15070910 eV

  energy without entropy =      -14.14935088  energy(sigma->0) =      -14.15025636
  exchange ACFDT corr.  =        -0.00321910  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     34(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7240: real time      0.7298
    SETDIJ:  cpu time      1.2470: real time      1.2522
    TRIAL :  cpu time     40.7886: real time     41.1202
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1159: real time      0.1170
    --------------------------------------------
      LOOP:  cpu time     42.8771: real time     43.2209

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3134869E-02  ( 0.1834143E-03)
 number of electron      15.0000000 magnetization       0.0000009
 augmentation part       -0.0039201 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.72866538
  -Hartree energ DENC   =      -666.60811098
  -exchange      EXHF   =        33.17563727
  -V(xc)+E(xc)   XCENC  =       -83.60903917
  PAW double counting   =    104326.53398473  -104225.57901387
  entropy T*S    EENTRO =        -0.00135966
  eigenvalues    EBANDS =       -34.37599336
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15384397 eV

  energy without entropy =      -14.15248431  energy(sigma->0) =      -14.15339075
  exchange ACFDT corr.  =        -0.00321692  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     34(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7242: real time      0.7295
    SETDIJ:  cpu time      1.2473: real time      1.2524
    TRIAL :  cpu time     40.6946: real time     41.0246
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1167: real time      0.1178
    --------------------------------------------
      LOOP:  cpu time     42.7845: real time     43.1261

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6934867E-03  (-0.2352757E-02)
 number of electron      15.0000000 magnetization       0.0000009
 augmentation part       -0.0039199 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.72866538
  -Hartree energ DENC   =      -666.61686070
  -exchange      EXHF   =        33.17560873
  -V(xc)+E(xc)   XCENC  =       -83.60904718
  PAW double counting   =    104327.14662143  -104226.19166216
  entropy T*S    EENTRO =        -0.00136254
  eigenvalues    EBANDS =       -34.36650055
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15315048 eV

  energy without entropy =      -14.15178795  energy(sigma->0) =      -14.15269630
  exchange ACFDT corr.  =        -0.00321820  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     34(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7243: real time      0.7296
    SETDIJ:  cpu time      1.2474: real time      1.2528
    TRIAL :  cpu time     40.7437: real time     41.0716
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1166: real time      0.1177
    --------------------------------------------
      LOOP:  cpu time     42.8336: real time     43.1735

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4246973E-03  (-0.4387518E-03)
 number of electron      15.0000000 magnetization       0.0000009
 augmentation part       -0.0039198 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.72866538
  -Hartree energ DENC   =      -666.63295776
  -exchange      EXHF   =        33.17557974
  -V(xc)+E(xc)   XCENC  =       -83.60905296
  PAW double counting   =    104327.32911272  -104226.37416365
  entropy T*S    EENTRO =        -0.00136310
  eigenvalues    EBANDS =       -34.35078035
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15357518 eV

  energy without entropy =      -14.15221209  energy(sigma->0) =      -14.15312082
  exchange ACFDT corr.  =        -0.00322007  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     34(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7230: real time      0.7283
    SETDIJ:  cpu time      1.2482: real time      1.2532
    TRIAL :  cpu time     40.8038: real time     41.1322
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1164: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time     42.8931: real time     43.2331

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2756308E-03  (-0.1385342E-03)
 number of electron      15.0000000 magnetization       0.0000008
 augmentation part       -0.0039196 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.72866538
  -Hartree energ DENC   =      -666.63268666
  -exchange      EXHF   =        33.17558400
  -V(xc)+E(xc)   XCENC  =       -83.60905221
  PAW double counting   =    104328.26765297  -104227.31269183
  entropy T*S    EENTRO =        -0.00136273
  eigenvalues    EBANDS =       -34.35134361
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15385081 eV

  energy without entropy =      -14.15248808  energy(sigma->0) =      -14.15339657
  exchange ACFDT corr.  =        -0.00322055  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     34(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7244: real time      0.7298
    SETDIJ:  cpu time      1.2487: real time      1.2542
    TRIAL :  cpu time     40.9586: real time     41.2871
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1164: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time     43.0499: real time     43.3904

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1084199E-03  (-0.3470834E-03)
 number of electron      15.0000000 magnetization       0.0000007
 augmentation part       -0.0039192 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.72866538
  -Hartree energ DENC   =      -666.62467551
  -exchange      EXHF   =        33.17558621
  -V(xc)+E(xc)   XCENC  =       -83.60905292
  PAW double counting   =    104329.31408566  -104228.35910821
  entropy T*S    EENTRO =        -0.00136326
  eigenvalues    EBANDS =       -34.35926452
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15374239 eV

  energy without entropy =      -14.15237913  energy(sigma->0) =      -14.15328797
  exchange ACFDT corr.  =        -0.00322037  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     34(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7247: real time      0.7300
    SETDIJ:  cpu time      1.2477: real time      1.2531
    TRIAL :  cpu time     40.8817: real time     41.2124
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1160: real time      0.1171
    --------------------------------------------
      LOOP:  cpu time     42.9718: real time     43.3143

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1128225E-03  (-0.2569350E-05)
 number of electron      15.0000000 magnetization       0.0000006
 augmentation part       -0.0039189 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.72866538
  -Hartree energ DENC   =      -666.62255268
  -exchange      EXHF   =        33.17558295
  -V(xc)+E(xc)   XCENC  =       -83.60905204
  PAW double counting   =    104330.14049007  -104229.18553462
  entropy T*S    EENTRO =        -0.00136443
  eigenvalues    EBANDS =       -34.36147525
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15385521 eV

  energy without entropy =      -14.15249079  energy(sigma->0) =      -14.15340041
  exchange ACFDT corr.  =        -0.00322065  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     34(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7246: real time      0.7300
    SETDIJ:  cpu time      1.2484: real time      1.2538
    TRIAL :  cpu time     40.9113: real time     41.2408
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1167: real time      0.1179
    --------------------------------------------
      LOOP:  cpu time     43.0027: real time     43.3442

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2429500E-05  (-0.5772015E-04)
 number of electron      15.0000000 magnetization       0.0000006
 augmentation part       -0.0039187 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.72866538
  -Hartree energ DENC   =      -666.62593857
  -exchange      EXHF   =        33.17560097
  -V(xc)+E(xc)   XCENC  =       -83.60904495
  PAW double counting   =    104330.91149059  -104229.95653556
  entropy T*S    EENTRO =        -0.00136550
  eigenvalues    EBANDS =       -34.35811532
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15385764 eV

  energy without entropy =      -14.15249215  energy(sigma->0) =      -14.15340248
  exchange ACFDT corr.  =        -0.00322149  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     34(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7294
    SETDIJ:  cpu time      1.2475: real time      1.2526
    TRIAL :  cpu time     40.9243: real time     41.2542
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1163: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time     43.0136: real time     43.3554

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3034947E-05  (-0.3652244E-04)
 number of electron      15.0000000 magnetization       0.0000005
 augmentation part       -0.0039185 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.72866538
  -Hartree energ DENC   =      -666.62894361
  -exchange      EXHF   =        33.17561718
  -V(xc)+E(xc)   XCENC  =       -83.60904004
  PAW double counting   =    104331.52580928  -104230.57085029
  entropy T*S    EENTRO =        -0.00136617
  eigenvalues    EBANDS =       -34.35513126
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15385461 eV

  energy without entropy =      -14.15248844  energy(sigma->0) =      -14.15339922
  exchange ACFDT corr.  =        -0.00322229  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     34(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7245: real time      0.7298
    SETDIJ:  cpu time      1.2496: real time      1.2547
    TRIAL :  cpu time     41.0468: real time     41.3784
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.1161: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time     43.1391: real time     43.4822

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1678370E-04  ( 0.1020784E-05)
 number of electron      15.0000000 magnetization       0.0000005
 augmentation part       -0.0039183 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.72866538
  -Hartree energ DENC   =      -666.62892252
  -exchange      EXHF   =        33.17561489
  -V(xc)+E(xc)   XCENC  =       -83.60904056
  PAW double counting   =    104331.85423934  -104230.89928298
  entropy T*S    EENTRO =        -0.00136658
  eigenvalues    EBANDS =       -34.35516301
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15387139 eV

  energy without entropy =      -14.15250482  energy(sigma->0) =      -14.15341587
  exchange ACFDT corr.  =        -0.00322276  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     34(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7246: real time      0.7300
    SETDIJ:  cpu time      1.2494: real time      1.2548
    TRIAL :  cpu time     40.9151: real time     41.2461
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1164: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time     43.0074: real time     43.3503

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3602327E-05  (-0.1243327E-04)
 number of electron      15.0000000 magnetization       0.0000005
 augmentation part       -0.0039182 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.72866538
  -Hartree energ DENC   =      -666.62716249
  -exchange      EXHF   =        33.17560826
  -V(xc)+E(xc)   XCENC  =       -83.60904318
  PAW double counting   =    104332.10620699  -104231.15125386
  entropy T*S    EENTRO =        -0.00136704
  eigenvalues    EBANDS =       -34.35690655
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15386779 eV

  energy without entropy =      -14.15250075  energy(sigma->0) =      -14.15341211
  exchange ACFDT corr.  =        -0.00322305  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     34(  13)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7287
    SETDIJ:  cpu time      1.2495: real time      1.2550
    TRIAL :  cpu time     40.8927: real time     41.2193
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.5900: real time     40.9143
    CHARGE:  cpu time      0.1162: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time     83.5736: real time     84.2364

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2264045E-05  (-0.2318799E-05)
 number of electron      15.0000000 magnetization       0.0000005
 augmentation part       -0.0039180 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.72866538
  -Hartree energ DENC   =      -666.62622247
  -exchange      EXHF   =        33.17560576
  -V(xc)+E(xc)   XCENC  =       -83.60904503
  PAW double counting   =    104332.35038618  -104231.39543103
  entropy T*S    EENTRO =        -0.00136767
  eigenvalues    EBANDS =       -34.35784605
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15387005 eV

  energy without entropy =      -14.15250238  energy(sigma->0) =      -14.15341416
  exchange ACFDT corr.  =        -0.00322340  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0671


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7528       2 -69.8434       3 -69.5711       4 -69.8662       5 -69.7805
 
 
 
 E-fermi :   3.3723     XC(G=0):  -5.1365     alpha+bet : -8.9779

 Fermi energy:         3.3722768174

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7215      1.00000
      2      -9.9234      1.00000
      3      -8.5051      1.00000
      4      -6.6880      1.00000
      5      -4.3973      1.00000
      6      -1.5480      1.00000
      7       1.4992      1.00000
      8       4.5471     -0.00000
      9       5.3435     -0.00000
     10       7.8906     -0.00000
     11       7.9245     -0.00000
     12      11.8711      0.00000
     13      12.1310      0.00000
     14      16.2163      0.00000
     15      16.2253      0.00000
     16      16.2379      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8872      1.00000
      2      -9.0868      1.00000
      3      -7.6664      1.00000
      4      -5.8381      1.00000
      5      -3.5357      1.00000
      6      -0.7013      1.00000
      7       2.3485      1.00000
      8       5.2686     -0.00000
      9       6.0380     -0.00000
     10       8.4637     -0.00000
     11       8.5809     -0.00000
     12       9.8342      0.00000
     13      10.3426      0.00000
     14      11.4677      0.00000
     15      12.4722      0.00000
     16      12.7684      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8872      1.00000
      2      -9.0868      1.00000
      3      -7.6664      1.00000
      4      -5.8381      1.00000
      5      -3.5357      1.00000
      6      -0.7013      1.00000
      7       2.3485      1.00000
      8       5.2686     -0.00000
      9       6.0380     -0.00000
     10       8.4637     -0.00000
     11       8.5809     -0.00000
     12       9.8342      0.00000
     13      10.3426      0.00000
     14      11.4677      0.00000
     15      12.4722      0.00000
     16      12.7687      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8872      1.00000
      2      -9.0868      1.00000
      3      -7.6664      1.00000
      4      -5.8381      1.00000
      5      -3.5357      1.00000
      6      -0.7013      1.00000
      7       2.3485      1.00000
      8       5.2686     -0.00000
      9       6.0380     -0.00000
     10       8.4637     -0.00000
     11       8.5809     -0.00000
     12       9.8342      0.00000
     13      10.3426      0.00000
     14      11.4677      0.00000
     15      12.4722      0.00000
     16      12.7688      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3805      1.00000
      2      -6.5710      1.00000
      3      -5.1475      1.00000
      4      -3.2927      1.00000
      5      -1.0017      1.00000
      6       1.6572      1.00000
      7       2.6657      1.00000
      8       3.5979     -0.03386
      9       4.8468     -0.00000
     10       5.0626     -0.00000
     11       6.6004     -0.00000
     12       7.5814     -0.00000
     13       8.1466     -0.00000
     14       8.6428     -0.00000
     15      10.4885      0.00000
     16      10.7703      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3805      1.00000
      2      -6.5710      1.00000
      3      -5.1475      1.00000
      4      -3.2927      1.00000
      5      -1.0017      1.00000
      6       1.6572      1.00000
      7       2.6657      1.00000
      8       3.5979     -0.03386
      9       4.8468     -0.00000
     10       5.0626     -0.00000
     11       6.6004     -0.00000
     12       7.5814     -0.00000
     13       8.1466     -0.00000
     14       8.6428     -0.00000
     15      10.4885      0.00000
     16      10.7704      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3805      1.00000
      2      -6.5710      1.00000
      3      -5.1475      1.00000
      4      -3.2927      1.00000
      5      -1.0017      1.00000
      6       1.6572      1.00000
      7       2.6657      1.00000
      8       3.5979     -0.03386
      9       4.8468     -0.00000
     10       5.0626     -0.00000
     11       6.6004     -0.00000
     12       7.5814     -0.00000
     13       8.1466     -0.00000
     14       8.6428     -0.00000
     15      10.4885      0.00000
     16      10.7711      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.1922      1.00000
      2      -3.1860      1.00000
      3      -2.3828      1.00000
      4      -2.3537      1.00000
      5      -1.1987      1.00000
      6      -0.8124      1.00000
      7       0.7261      1.00000
      8       1.4467      1.00000
      9       3.2837      0.83698
     10       3.4395      0.23236
     11       5.7251     -0.00000
     12       6.0468     -0.00000
     13       8.2797     -0.00000
     14       8.8087     -0.00000
     15      10.4402      0.00000
     16      10.5621      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1922      1.00000
      2      -3.1860      1.00000
      3      -2.3828      1.00000
      4      -2.3537      1.00000
      5      -1.1987      1.00000
      6      -0.8124      1.00000
      7       0.7261      1.00000
      8       1.4467      1.00000
      9       3.2837      0.83697
     10       3.4395      0.23238
     11       5.7251     -0.00000
     12       6.0468     -0.00000
     13       8.2797     -0.00000
     14       8.8087     -0.00000
     15      10.4402      0.00000
     16      10.5621      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1922      1.00000
      2      -3.1860      1.00000
      3      -2.3828      1.00000
      4      -2.3537      1.00000
      5      -1.1987      1.00000
      6      -0.8124      1.00000
      7       0.7261      1.00000
      8       1.4467      1.00000
      9       3.2837      0.83696
     10       3.4395      0.23238
     11       5.7251     -0.00000
     12       6.0468     -0.00000
     13       8.2797     -0.00000
     14       8.8087     -0.00000
     15      10.4402      0.00000
     16      10.5621      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2166      1.00000
      2      -7.4113      1.00000
      3      -5.9878      1.00000
      4      -4.1379      1.00000
      5      -1.8294      1.00000
      6       0.9673      1.00000
      7       3.8869     -0.00083
      8       6.1069     -0.00000
      9       6.6198     -0.00000
     10       7.3160     -0.00000
     11       7.3451     -0.00000
     12       7.5321     -0.00000
     13       7.5495     -0.00000
     14       8.4577     -0.00000
     15       8.8256     -0.00000
     16      10.0429      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2166      1.00000
      2      -7.4113      1.00000
      3      -5.9878      1.00000
      4      -4.1379      1.00000
      5      -1.8294      1.00000
      6       0.9673      1.00000
      7       3.8869     -0.00083
      8       6.1069     -0.00000
      9       6.6198     -0.00000
     10       7.3160     -0.00000
     11       7.3451     -0.00000
     12       7.5321     -0.00000
     13       7.5495     -0.00000
     14       8.4577     -0.00000
     15       8.8256     -0.00000
     16      10.0374      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2166      1.00000
      2      -7.4113      1.00000
      3      -5.9878      1.00000
      4      -4.1379      1.00000
      5      -1.8294      1.00000
      6       0.9673      1.00000
      7       3.8869     -0.00083
      8       6.1069     -0.00000
      9       6.6198     -0.00000
     10       7.3160     -0.00000
     11       7.3451     -0.00000
     12       7.5321     -0.00000
     13       7.5495     -0.00000
     14       8.4577     -0.00000
     15       8.8256     -0.00000
     16      10.0338      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8597      1.00000
      2      -4.0483      1.00000
      3      -2.6381      1.00000
      4      -0.8100      1.00000
      5       0.1356      1.00000
      6       0.7753      1.00000
      7       1.6826      1.00000
      8       2.6257      1.00000
      9       4.1548     -0.00000
     10       4.3583     -0.00000
     11       5.0509     -0.00000
     12       5.7849     -0.00000
     13       6.5981     -0.00000
     14       7.3686     -0.00000
     15       7.4755     -0.00000
     16       8.8453      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8597      1.00000
      2      -4.0483      1.00000
      3      -2.6381      1.00000
      4      -0.8100      1.00000
      5       0.1356      1.00000
      6       0.7753      1.00000
      7       1.6826      1.00000
      8       2.6257      1.00000
      9       4.1548     -0.00000
     10       4.3583     -0.00000
     11       5.0509     -0.00000
     12       5.7849     -0.00000
     13       6.5981     -0.00000
     14       7.3686     -0.00000
     15       7.4755     -0.00000
     16       8.8452      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8597      1.00000
      2      -4.0483      1.00000
      3      -2.6381      1.00000
      4      -0.8100      1.00000
      5       0.1356      1.00000
      6       0.7753      1.00000
      7       1.6826      1.00000
      8       2.6257      1.00000
      9       4.1548     -0.00000
     10       4.3583     -0.00000
     11       5.0509     -0.00000
     12       5.7849     -0.00000
     13       6.5981     -0.00000
     14       7.3686     -0.00000
     15       7.4755     -0.00000
     16       8.8948      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8597      1.00000
      2      -4.0483      1.00000
      3      -2.6381      1.00000
      4      -0.8100      1.00000
      5       0.1356      1.00000
      6       0.7753      1.00000
      7       1.6826      1.00000
      8       2.6257      1.00000
      9       4.1548     -0.00000
     10       4.3583     -0.00000
     11       5.0509     -0.00000
     12       5.7849     -0.00000
     13       6.5981     -0.00000
     14       7.3686     -0.00000
     15       7.4755     -0.00000
     16       8.8400      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8597      1.00000
      2      -4.0483      1.00000
      3      -2.6381      1.00000
      4      -0.8100      1.00000
      5       0.1356      1.00000
      6       0.7753      1.00000
      7       1.6826      1.00000
      8       2.6257      1.00000
      9       4.1548     -0.00000
     10       4.3583     -0.00000
     11       5.0509     -0.00000
     12       5.7849     -0.00000
     13       6.5981     -0.00000
     14       7.3686     -0.00000
     15       7.4755     -0.00000
     16       8.9006      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8597      1.00000
      2      -4.0483      1.00000
      3      -2.6381      1.00000
      4      -0.8100      1.00000
      5       0.1356      1.00000
      6       0.7753      1.00000
      7       1.6826      1.00000
      8       2.6257      1.00000
      9       4.1548     -0.00000
     10       4.3583     -0.00000
     11       5.0509     -0.00000
     12       5.7849     -0.00000
     13       6.5980     -0.00000
     14       7.3686     -0.00000
     15       7.4755     -0.00000
     16       8.9259      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6533      1.00000
      2      -0.6522      1.00000
      3      -0.6310      1.00000
      4       0.0876      1.00000
      5       0.1295      1.00000
      6       0.1313      1.00000
      7       1.1866      1.00000
      8       1.1914      1.00000
      9       1.8448      1.00000
     10       2.7513      1.00005
     11       4.1629     -0.00000
     12       4.1683     -0.00000
     13       5.9068     -0.00000
     14       5.9200     -0.00000
     15       5.9367     -0.00000
     16       8.0666     -0.00000
 Fermi energy:         3.3722768174

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7215      1.00000
      2      -9.9234      1.00000
      3      -8.5051      1.00000
      4      -6.6880      1.00000
      5      -4.3973      1.00000
      6      -1.5480      1.00000
      7       1.4992      1.00000
      8       4.5471     -0.00000
      9       5.3435     -0.00000
     10       7.8906     -0.00000
     11       7.9245     -0.00000
     12      11.8711      0.00000
     13      12.1310      0.00000
     14      16.2162      0.00000
     15      16.2227      0.00000
     16      16.2381      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8872      1.00000
      2      -9.0868      1.00000
      3      -7.6664      1.00000
      4      -5.8381      1.00000
      5      -3.5357      1.00000
      6      -0.7013      1.00000
      7       2.3485      1.00000
      8       5.2686     -0.00000
      9       6.0380     -0.00000
     10       8.4637     -0.00000
     11       8.5809     -0.00000
     12       9.8342      0.00000
     13      10.3426      0.00000
     14      11.4677      0.00000
     15      12.4722      0.00000
     16      12.7689      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8872      1.00000
      2      -9.0868      1.00000
      3      -7.6664      1.00000
      4      -5.8381      1.00000
      5      -3.5357      1.00000
      6      -0.7013      1.00000
      7       2.3485      1.00000
      8       5.2686     -0.00000
      9       6.0380     -0.00000
     10       8.4637     -0.00000
     11       8.5809     -0.00000
     12       9.8342      0.00000
     13      10.3426      0.00000
     14      11.4677      0.00000
     15      12.4722      0.00000
     16      12.7687      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8872      1.00000
      2      -9.0868      1.00000
      3      -7.6664      1.00000
      4      -5.8381      1.00000
      5      -3.5357      1.00000
      6      -0.7013      1.00000
      7       2.3485      1.00000
      8       5.2686     -0.00000
      9       6.0380     -0.00000
     10       8.4637     -0.00000
     11       8.5809     -0.00000
     12       9.8342      0.00000
     13      10.3426      0.00000
     14      11.4677      0.00000
     15      12.4722      0.00000
     16      12.7685      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3805      1.00000
      2      -6.5710      1.00000
      3      -5.1475      1.00000
      4      -3.2927      1.00000
      5      -1.0017      1.00000
      6       1.6572      1.00000
      7       2.6657      1.00000
      8       3.5979     -0.03386
      9       4.8468     -0.00000
     10       5.0626     -0.00000
     11       6.6004     -0.00000
     12       7.5814     -0.00000
     13       8.1466     -0.00000
     14       8.6428     -0.00000
     15      10.4885      0.00000
     16      10.7707      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3805      1.00000
      2      -6.5710      1.00000
      3      -5.1475      1.00000
      4      -3.2927      1.00000
      5      -1.0017      1.00000
      6       1.6572      1.00000
      7       2.6657      1.00000
      8       3.5979     -0.03386
      9       4.8468     -0.00000
     10       5.0626     -0.00000
     11       6.6004     -0.00000
     12       7.5814     -0.00000
     13       8.1466     -0.00000
     14       8.6428     -0.00000
     15      10.4885      0.00000
     16      10.7703      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3805      1.00000
      2      -6.5710      1.00000
      3      -5.1475      1.00000
      4      -3.2927      1.00000
      5      -1.0017      1.00000
      6       1.6572      1.00000
      7       2.6657      1.00000
      8       3.5979     -0.03386
      9       4.8468     -0.00000
     10       5.0626     -0.00000
     11       6.6004     -0.00000
     12       7.5814     -0.00000
     13       8.1466     -0.00000
     14       8.6428     -0.00000
     15      10.4885      0.00000
     16      10.7704      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.1922      1.00000
      2      -3.1860      1.00000
      3      -2.3828      1.00000
      4      -2.3537      1.00000
      5      -1.1987      1.00000
      6      -0.8124      1.00000
      7       0.7261      1.00000
      8       1.4467      1.00000
      9       3.2837      0.83696
     10       3.4395      0.23237
     11       5.7251     -0.00000
     12       6.0468     -0.00000
     13       8.2797     -0.00000
     14       8.8087     -0.00000
     15      10.4402      0.00000
     16      10.5621      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1922      1.00000
      2      -3.1860      1.00000
      3      -2.3828      1.00000
      4      -2.3537      1.00000
      5      -1.1987      1.00000
      6      -0.8124      1.00000
      7       0.7261      1.00000
      8       1.4467      1.00000
      9       3.2837      0.83696
     10       3.4395      0.23238
     11       5.7251     -0.00000
     12       6.0468     -0.00000
     13       8.2797     -0.00000
     14       8.8087     -0.00000
     15      10.4402      0.00000
     16      10.5621      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1922      1.00000
      2      -3.1860      1.00000
      3      -2.3828      1.00000
      4      -2.3537      1.00000
      5      -1.1987      1.00000
      6      -0.8124      1.00000
      7       0.7261      1.00000
      8       1.4467      1.00000
      9       3.2837      0.83696
     10       3.4395      0.23238
     11       5.7251     -0.00000
     12       6.0468     -0.00000
     13       8.2797     -0.00000
     14       8.8087     -0.00000
     15      10.4402      0.00000
     16      10.5621      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2166      1.00000
      2      -7.4113      1.00000
      3      -5.9878      1.00000
      4      -4.1379      1.00000
      5      -1.8294      1.00000
      6       0.9673      1.00000
      7       3.8869     -0.00083
      8       6.1069     -0.00000
      9       6.6198     -0.00000
     10       7.3160     -0.00000
     11       7.3451     -0.00000
     12       7.5321     -0.00000
     13       7.5495     -0.00000
     14       8.4577     -0.00000
     15       8.8256     -0.00000
     16      10.0202      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2166      1.00000
      2      -7.4113      1.00000
      3      -5.9878      1.00000
      4      -4.1379      1.00000
      5      -1.8294      1.00000
      6       0.9673      1.00000
      7       3.8869     -0.00083
      8       6.1069     -0.00000
      9       6.6198     -0.00000
     10       7.3160     -0.00000
     11       7.3451     -0.00000
     12       7.5321     -0.00000
     13       7.5495     -0.00000
     14       8.4577     -0.00000
     15       8.8256     -0.00000
     16      10.0195      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2166      1.00000
      2      -7.4113      1.00000
      3      -5.9878      1.00000
      4      -4.1379      1.00000
      5      -1.8294      1.00000
      6       0.9673      1.00000
      7       3.8869     -0.00083
      8       6.1069     -0.00000
      9       6.6198     -0.00000
     10       7.3160     -0.00000
     11       7.3451     -0.00000
     12       7.5321     -0.00000
     13       7.5495     -0.00000
     14       8.4577     -0.00000
     15       8.8256     -0.00000
     16      10.0343      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8597      1.00000
      2      -4.0483      1.00000
      3      -2.6381      1.00000
      4      -0.8100      1.00000
      5       0.1356      1.00000
      6       0.7753      1.00000
      7       1.6826      1.00000
      8       2.6257      1.00000
      9       4.1548     -0.00000
     10       4.3583     -0.00000
     11       5.0509     -0.00000
     12       5.7849     -0.00000
     13       6.5981     -0.00000
     14       7.3686     -0.00000
     15       7.4755     -0.00000
     16       8.8429      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8597      1.00000
      2      -4.0483      1.00000
      3      -2.6381      1.00000
      4      -0.8100      1.00000
      5       0.1356      1.00000
      6       0.7753      1.00000
      7       1.6826      1.00000
      8       2.6257      1.00000
      9       4.1548     -0.00000
     10       4.3583     -0.00000
     11       5.0509     -0.00000
     12       5.7849     -0.00000
     13       6.5981     -0.00000
     14       7.3686     -0.00000
     15       7.4755     -0.00000
     16       8.8401      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8597      1.00000
      2      -4.0483      1.00000
      3      -2.6381      1.00000
      4      -0.8100      1.00000
      5       0.1356      1.00000
      6       0.7753      1.00000
      7       1.6826      1.00000
      8       2.6257      1.00000
      9       4.1548     -0.00000
     10       4.3583     -0.00000
     11       5.0509     -0.00000
     12       5.7849     -0.00000
     13       6.5981     -0.00000
     14       7.3686     -0.00000
     15       7.4755     -0.00000
     16       8.8425      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8597      1.00000
      2      -4.0483      1.00000
      3      -2.6381      1.00000
      4      -0.8100      1.00000
      5       0.1356      1.00000
      6       0.7753      1.00000
      7       1.6826      1.00000
      8       2.6257      1.00000
      9       4.1548     -0.00000
     10       4.3583     -0.00000
     11       5.0509     -0.00000
     12       5.7849     -0.00000
     13       6.5981     -0.00000
     14       7.3686     -0.00000
     15       7.4755     -0.00000
     16       8.8527      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8597      1.00000
      2      -4.0483      1.00000
      3      -2.6381      1.00000
      4      -0.8100      1.00000
      5       0.1356      1.00000
      6       0.7753      1.00000
      7       1.6826      1.00000
      8       2.6257      1.00000
      9       4.1548     -0.00000
     10       4.3583     -0.00000
     11       5.0509     -0.00000
     12       5.7849     -0.00000
     13       6.5981     -0.00000
     14       7.3686     -0.00000
     15       7.4755     -0.00000
     16       8.8406      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8597      1.00000
      2      -4.0483      1.00000
      3      -2.6381      1.00000
      4      -0.8100      1.00000
      5       0.1356      1.00000
      6       0.7753      1.00000
      7       1.6826      1.00000
      8       2.6257      1.00000
      9       4.1548     -0.00000
     10       4.3583     -0.00000
     11       5.0509     -0.00000
     12       5.7849     -0.00000
     13       6.5981     -0.00000
     14       7.3686     -0.00000
     15       7.4755     -0.00000
     16       8.8471      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6533      1.00000
      2      -0.6522      1.00000
      3      -0.6310      1.00000
      4       0.0876      1.00000
      5       0.1295      1.00000
      6       0.1313      1.00000
      7       1.1866      1.00000
      8       1.1914      1.00000
      9       1.8448      1.00000
     10       2.7513      1.00005
     11       4.1629     -0.00000
     12       4.1683     -0.00000
     13       5.9068     -0.00000
     14       5.9200     -0.00000
     15       5.9367     -0.00000
     16       8.0651     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.062  13.761   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.761  23.484   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469   0.000  -0.000  15.766   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.758
 pseudopotential strength for first ion, spin component:           2
  8.062  13.761  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.761  23.484  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469   0.000  -0.000  15.766   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
117.578 -62.788   0.000  -0.196   0.000   0.000  -0.004  -0.000
-62.788  33.530  -0.000   0.096  -0.000  -0.000   0.004   0.000
  0.000  -0.000   2.090   0.000   0.000  -0.324  -0.000   0.000
 -0.196   0.096   0.000   1.618  -0.000  -0.000  -0.249   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
 -0.004   0.004  -0.000  -0.249   0.000   0.000   0.038  -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     33.3968: real time     33.6348
    FORNL :  cpu time      0.3814: real time      0.3869
    FORCOR:  cpu time      1.9677: real time      1.9785
    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
 -----------------------------------------------------------------------------------------------
   0.177E-04 -.768E-05 0.178E+03   0.406E-13 0.268E-13 -.177E+03   -.185E-04 0.834E-05 -.101E+01
   -.313E-05 -.175E-05 0.876E+02   -.277E-14 -.337E-16 -.884E+02   0.525E-05 0.122E-05 0.840E+00
   0.445E-06 0.581E-05 -.363E+00   -.120E-12 -.717E-13 0.329E+00   -.153E-05 -.636E-05 0.421E-01
   0.372E-05 -.544E-05 -.877E+02   0.116E-12 0.702E-13 0.885E+02   -.436E-05 0.616E-05 -.850E+00
   0.143E-04 -.553E-05 -.178E+03   -.434E-13 -.221E-13 0.177E+03   -.169E-04 0.622E-05 0.975E+00
 -----------------------------------------------------------------------------------------------
   0.362E-04 -.144E-04 -.647E-02   -.971E-14 0.313E-14 -.568E-13   -.360E-04 0.156E-04 0.694E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001      0.000001     -0.018411
      0.00000      0.00000      2.36255         0.000002     -0.000001      0.005322
      1.42873      0.82488      4.74012        -0.000001     -0.000001      0.008596
      2.85746      1.64976      7.12720         0.000000      0.000001      0.004329
      0.00000      0.00000      9.49997        -0.000002      0.000000      0.000166
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000002     -0.005688


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.15387005 eV

  energy  without entropy=      -14.15250238  energy(sigma->0) =      -14.15341416
 
 d Force = 0.4455382E-05[ 0.452E-05, 0.439E-05]  d Energy = 0.4694346E-05-0.239E-06
 d Force = 0.2393573E+00[ 0.239E+00, 0.239E+00]  d Ewald  = 0.2393573E+00-0.166E-09


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


    POTLOK:  cpu time      1.9722: real time      1.9827


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.584E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0104
 eigenvalue spectrum of G is  0.0104


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


    WAVPRE:  cpu time      0.0061: real time      0.0704
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0342: real time      0.0343
    POTLOK:  cpu time      1.9701: real time      1.9813
    EDDIAG:  cpu time     40.6312: real time     40.9551
    CHARGE:  cpu time      0.1159: real time      0.1170
 writing wavefunctions
     LOOP+:  cpu time    679.6033: real time    685.1773


--------------------------------------- Iteration     35(   1)  ---------------------------------------


    POTLOK:  cpu time      0.7244: real time      0.7298
    SETDIJ:  cpu time      1.2500: real time      1.2555
    TRIAL :  cpu time     40.9791: real time     41.3078
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1168: real time      0.1179
    --------------------------------------------
      LOOP:  cpu time     43.0746: real time     43.4158

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5664809E-04  (-0.2264464E-03)
 number of electron      15.0000000 magnetization       0.0000005
 augmentation part       -0.0039229 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.58200378
  -Hartree energ DENC   =      -666.53521643
  -exchange      EXHF   =        33.17520067
  -V(xc)+E(xc)   XCENC  =       -83.60917771
  PAW double counting   =    104329.75462749  -104228.79962685
  entropy T*S    EENTRO =        -0.00135575
  eigenvalues    EBANDS =       -34.30164491
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15381114 eV

  energy without entropy =      -14.15245539  energy(sigma->0) =      -14.15335923
  exchange ACFDT corr.  =        -0.00322088  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7248: real time      0.7301
    SETDIJ:  cpu time      1.2493: real time      1.2547
    TRIAL :  cpu time     41.0155: real time     41.3452
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1161: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time     43.1074: real time     43.4490

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4655623E-05  (-0.1395675E-03)
 number of electron      15.0000000 magnetization       0.0000005
 augmentation part       -0.0039225 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.58200378
  -Hartree energ DENC   =      -666.49088764
  -exchange      EXHF   =        33.17500377
  -V(xc)+E(xc)   XCENC  =       -83.60925202
  PAW double counting   =    104329.54936981  -104228.59434711
  entropy T*S    EENTRO =        -0.00135296
  eigenvalues    EBANDS =       -34.34572557
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15380649 eV

  energy without entropy =      -14.15245353  energy(sigma->0) =      -14.15335550
  exchange ACFDT corr.  =        -0.00321706  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     35(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7295
    SETDIJ:  cpu time      1.2481: real time      1.2532
    TRIAL :  cpu time     40.8816: real time     41.2106
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1165: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time     42.9718: real time     43.3128

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6480160E-04  ( 0.1243621E-05)
 number of electron      15.0000000 magnetization       0.0000005
 augmentation part       -0.0039223 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.58200378
  -Hartree energ DENC   =      -666.46738992
  -exchange      EXHF   =        33.17483129
  -V(xc)+E(xc)   XCENC  =       -83.60931365
  PAW double counting   =    104329.49235823  -104228.53734994
  entropy T*S    EENTRO =        -0.00135443
  eigenvalues    EBANDS =       -34.36904236
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15387129 eV

  energy without entropy =      -14.15251686  energy(sigma->0) =      -14.15341981
  exchange ACFDT corr.  =        -0.00321519  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     35(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7229: real time      0.7287
    SETDIJ:  cpu time      1.2482: real time      1.2533
    TRIAL :  cpu time     40.8684: real time     41.1990
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1161: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time     42.9573: real time     43.2999

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1090889E-04  (-0.4692539E-04)
 number of electron      15.0000000 magnetization       0.0000004
 augmentation part       -0.0039226 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.58200378
  -Hartree energ DENC   =      -666.47497240
  -exchange      EXHF   =        33.17478407
  -V(xc)+E(xc)   XCENC  =       -83.60932963
  PAW double counting   =    104330.00697933  -104229.05199053
  entropy T*S    EENTRO =        -0.00135674
  eigenvalues    EBANDS =       -34.36136483
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15386038 eV

  energy without entropy =      -14.15250364  energy(sigma->0) =      -14.15340813
  exchange ACFDT corr.  =        -0.00321630  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     35(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7248: real time      0.7304
    SETDIJ:  cpu time      1.2477: real time      1.2528
    TRIAL :  cpu time     40.8522: real time     41.1816
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1164: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time     42.9431: real time     43.2843

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8549148E-05  (-0.1024613E-04)
 number of electron      15.0000000 magnetization       0.0000003
 augmentation part       -0.0039228 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.58200378
  -Hartree energ DENC   =      -666.48743795
  -exchange      EXHF   =        33.17480994
  -V(xc)+E(xc)   XCENC  =       -83.60932172
  PAW double counting   =    104330.57105567  -104229.61604300
  entropy T*S    EENTRO =        -0.00135775
  eigenvalues    EBANDS =       -34.34896316
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15386893 eV

  energy without entropy =      -14.15251118  energy(sigma->0) =      -14.15341635
  exchange ACFDT corr.  =        -0.00321798  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     35(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7245: real time      0.7298
    SETDIJ:  cpu time      1.2496: real time      1.2549
    TRIAL :  cpu time     40.6654: real time     40.9936
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.6047: real time     40.9303
    CHARGE:  cpu time      0.1164: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time     83.3624: real time     84.0280

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6318674E-05  (-0.2590400E-05)
 number of electron      15.0000000 magnetization       0.0000002
 augmentation part       -0.0039229 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.58200378
  -Hartree energ DENC   =      -666.48888449
  -exchange      EXHF   =        33.17484510
  -V(xc)+E(xc)   XCENC  =       -83.60931434
  PAW double counting   =    104331.19820822  -104230.24321748
  entropy T*S    EENTRO =        -0.00135798
  eigenvalues    EBANDS =       -34.34753128
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15387525 eV

  energy without entropy =      -14.15251727  energy(sigma->0) =      -14.15342259
  exchange ACFDT corr.  =        -0.00321867  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0803


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7582       2 -69.8465       3 -69.5694       4 -69.8616       5 -69.7761
 
 
 
 E-fermi :   3.3721     XC(G=0):  -5.1367     alpha+bet : -8.9779

 Fermi energy:         3.3721372131

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7200      1.00000
      2      -9.9225      1.00000
      3      -8.5045      1.00000
      4      -6.6876      1.00000
      5      -4.3974      1.00000
      6      -1.5478      1.00000
      7       1.4989      1.00000
      8       4.5466     -0.00000
      9       5.3426     -0.00000
     10       7.8902     -0.00000
     11       7.9239     -0.00000
     12      11.8708      0.00000
     13      12.1307      0.00000
     14      16.2174      0.00000
     15      16.2265      0.00000
     16      16.2395      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8858      1.00000
      2      -9.0859      1.00000
      3      -7.6657      1.00000
      4      -5.8377      1.00000
      5      -3.5357      1.00000
      6      -0.7011      1.00000
      7       2.3482      1.00000
      8       5.2681     -0.00000
      9       6.0371     -0.00000
     10       8.4634     -0.00000
     11       8.5804     -0.00000
     12       9.8353      0.00000
     13      10.3434      0.00000
     14      11.4682      0.00000
     15      12.4719      0.00000
     16      12.7684      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8858      1.00000
      2      -9.0859      1.00000
      3      -7.6657      1.00000
      4      -5.8377      1.00000
      5      -3.5357      1.00000
      6      -0.7011      1.00000
      7       2.3482      1.00000
      8       5.2681     -0.00000
      9       6.0371     -0.00000
     10       8.4634     -0.00000
     11       8.5804     -0.00000
     12       9.8353      0.00000
     13      10.3434      0.00000
     14      11.4682      0.00000
     15      12.4719      0.00000
     16      12.7686      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8858      1.00000
      2      -9.0859      1.00000
      3      -7.6657      1.00000
      4      -5.8377      1.00000
      5      -3.5357      1.00000
      6      -0.7011      1.00000
      7       2.3482      1.00000
      8       5.2681     -0.00000
      9       6.0371     -0.00000
     10       8.4634     -0.00000
     11       8.5804     -0.00000
     12       9.8353      0.00000
     13      10.3434      0.00000
     14      11.4682      0.00000
     15      12.4719      0.00000
     16      12.7687      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3791      1.00000
      2      -6.5702      1.00000
      3      -5.1469      1.00000
      4      -3.2924      1.00000
      5      -1.0018      1.00000
      6       1.6577      1.00000
      7       2.6669      1.00000
      8       3.5987     -0.03400
      9       4.8470     -0.00000
     10       5.0628     -0.00000
     11       6.6008     -0.00000
     12       7.5809     -0.00000
     13       8.1457     -0.00000
     14       8.6428     -0.00000
     15      10.4882      0.00000
     16      10.7699      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3791      1.00000
      2      -6.5702      1.00000
      3      -5.1469      1.00000
      4      -3.2924      1.00000
      5      -1.0018      1.00000
      6       1.6577      1.00000
      7       2.6669      1.00000
      8       3.5987     -0.03400
      9       4.8470     -0.00000
     10       5.0628     -0.00000
     11       6.6008     -0.00000
     12       7.5809     -0.00000
     13       8.1457     -0.00000
     14       8.6428     -0.00000
     15      10.4882      0.00000
     16      10.7699      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3791      1.00000
      2      -6.5702      1.00000
      3      -5.1469      1.00000
      4      -3.2924      1.00000
      5      -1.0018      1.00000
      6       1.6577      1.00000
      7       2.6669      1.00000
      8       3.5987     -0.03400
      9       4.8470     -0.00000
     10       5.0628     -0.00000
     11       6.6008     -0.00000
     12       7.5809     -0.00000
     13       8.1457     -0.00000
     14       8.6428     -0.00000
     15      10.4882      0.00000
     16      10.7706      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.1908      1.00000
      2      -3.1845      1.00000
      3      -2.3820      1.00000
      4      -2.3527      1.00000
      5      -1.1979      1.00000
      6      -0.8119      1.00000
      7       0.7264      1.00000
      8       1.4470      1.00000
      9       3.2836      0.83705
     10       3.4395      0.23257
     11       5.7253     -0.00000
     12       6.0470     -0.00000
     13       8.2794     -0.00000
     14       8.8085     -0.00000
     15      10.4416      0.00000
     16      10.5622      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1908      1.00000
      2      -3.1845      1.00000
      3      -2.3820      1.00000
      4      -2.3527      1.00000
      5      -1.1979      1.00000
      6      -0.8119      1.00000
      7       0.7264      1.00000
      8       1.4470      1.00000
      9       3.2836      0.83704
     10       3.4395      0.23258
     11       5.7253     -0.00000
     12       6.0470     -0.00000
     13       8.2794     -0.00000
     14       8.8085     -0.00000
     15      10.4416      0.00000
     16      10.5622      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1908      1.00000
      2      -3.1845      1.00000
      3      -2.3820      1.00000
      4      -2.3527      1.00000
      5      -1.1979      1.00000
      6      -0.8119      1.00000
      7       0.7264      1.00000
      8       1.4470      1.00000
      9       3.2836      0.83704
     10       3.4395      0.23258
     11       5.7253     -0.00000
     12       6.0470     -0.00000
     13       8.2794     -0.00000
     14       8.8085     -0.00000
     15      10.4416      0.00000
     16      10.5622      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2151      1.00000
      2      -7.4105      1.00000
      3      -5.9872      1.00000
      4      -4.1376      1.00000
      5      -1.8295      1.00000
      6       0.9675      1.00000
      7       3.8867     -0.00083
      8       6.1074     -0.00000
      9       6.6207     -0.00000
     10       7.3166     -0.00000
     11       7.3458     -0.00000
     12       7.5328     -0.00000
     13       7.5490     -0.00000
     14       8.4583     -0.00000
     15       8.8262     -0.00000
     16      10.0424      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2151      1.00000
      2      -7.4105      1.00000
      3      -5.9872      1.00000
      4      -4.1376      1.00000
      5      -1.8295      1.00000
      6       0.9675      1.00000
      7       3.8867     -0.00083
      8       6.1074     -0.00000
      9       6.6207     -0.00000
     10       7.3166     -0.00000
     11       7.3458     -0.00000
     12       7.5328     -0.00000
     13       7.5490     -0.00000
     14       8.4583     -0.00000
     15       8.8262     -0.00000
     16      10.0369      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2151      1.00000
      2      -7.4105      1.00000
      3      -5.9872      1.00000
      4      -4.1376      1.00000
      5      -1.8295      1.00000
      6       0.9675      1.00000
      7       3.8867     -0.00083
      8       6.1074     -0.00000
      9       6.6207     -0.00000
     10       7.3166     -0.00000
     11       7.3458     -0.00000
     12       7.5328     -0.00000
     13       7.5490     -0.00000
     14       8.4583     -0.00000
     15       8.8262     -0.00000
     16      10.0333      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8582      1.00000
      2      -4.0474      1.00000
      3      -2.6375      1.00000
      4      -0.8095      1.00000
      5       0.1371      1.00000
      6       0.7760      1.00000
      7       1.6828      1.00000
      8       2.6261      1.00000
      9       4.1551     -0.00000
     10       4.3588     -0.00000
     11       5.0521     -0.00000
     12       5.7855     -0.00000
     13       6.5981     -0.00000
     14       7.3685     -0.00000
     15       7.4759     -0.00000
     16       8.8452      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8582      1.00000
      2      -4.0474      1.00000
      3      -2.6375      1.00000
      4      -0.8095      1.00000
      5       0.1371      1.00000
      6       0.7760      1.00000
      7       1.6828      1.00000
      8       2.6261      1.00000
      9       4.1551     -0.00000
     10       4.3588     -0.00000
     11       5.0521     -0.00000
     12       5.7855     -0.00000
     13       6.5981     -0.00000
     14       7.3685     -0.00000
     15       7.4759     -0.00000
     16       8.8451      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8582      1.00000
      2      -4.0474      1.00000
      3      -2.6375      1.00000
      4      -0.8095      1.00000
      5       0.1371      1.00000
      6       0.7760      1.00000
      7       1.6828      1.00000
      8       2.6261      1.00000
      9       4.1551     -0.00000
     10       4.3588     -0.00000
     11       5.0521     -0.00000
     12       5.7855     -0.00000
     13       6.5981     -0.00000
     14       7.3685     -0.00000
     15       7.4759     -0.00000
     16       8.8936      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8582      1.00000
      2      -4.0474      1.00000
      3      -2.6375      1.00000
      4      -0.8095      1.00000
      5       0.1371      1.00000
      6       0.7760      1.00000
      7       1.6828      1.00000
      8       2.6261      1.00000
      9       4.1551     -0.00000
     10       4.3588     -0.00000
     11       5.0521     -0.00000
     12       5.7855     -0.00000
     13       6.5981     -0.00000
     14       7.3685     -0.00000
     15       7.4759     -0.00000
     16       8.8402      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8582      1.00000
      2      -4.0474      1.00000
      3      -2.6375      1.00000
      4      -0.8095      1.00000
      5       0.1371      1.00000
      6       0.7760      1.00000
      7       1.6828      1.00000
      8       2.6261      1.00000
      9       4.1551     -0.00000
     10       4.3588     -0.00000
     11       5.0521     -0.00000
     12       5.7855     -0.00000
     13       6.5981     -0.00000
     14       7.3685     -0.00000
     15       7.4759     -0.00000
     16       8.8999      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8582      1.00000
      2      -4.0474      1.00000
      3      -2.6375      1.00000
      4      -0.8095      1.00000
      5       0.1371      1.00000
      6       0.7760      1.00000
      7       1.6828      1.00000
      8       2.6261      1.00000
      9       4.1551     -0.00000
     10       4.3588     -0.00000
     11       5.0521     -0.00000
     12       5.7855     -0.00000
     13       6.5981     -0.00000
     14       7.3685     -0.00000
     15       7.4759     -0.00000
     16       8.9256      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6524      1.00000
      2      -0.6502      1.00000
      3      -0.6296      1.00000
      4       0.0886      1.00000
      5       0.1295      1.00000
      6       0.1329      1.00000
      7       1.1864      1.00000
      8       1.1933      1.00000
      9       1.8450      1.00000
     10       2.7516      1.00005
     11       4.1650     -0.00000
     12       4.1668     -0.00000
     13       5.9069     -0.00000
     14       5.9196     -0.00000
     15       5.9368     -0.00000
     16       8.0667     -0.00000
 Fermi energy:         3.3721372131

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7200      1.00000
      2      -9.9225      1.00000
      3      -8.5045      1.00000
      4      -6.6876      1.00000
      5      -4.3974      1.00000
      6      -1.5478      1.00000
      7       1.4989      1.00000
      8       4.5466     -0.00000
      9       5.3426     -0.00000
     10       7.8902     -0.00000
     11       7.9239     -0.00000
     12      11.8708      0.00000
     13      12.1307      0.00000
     14      16.2173      0.00000
     15      16.2239      0.00000
     16      16.2396      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8858      1.00000
      2      -9.0859      1.00000
      3      -7.6657      1.00000
      4      -5.8377      1.00000
      5      -3.5357      1.00000
      6      -0.7011      1.00000
      7       2.3482      1.00000
      8       5.2681     -0.00000
      9       6.0371     -0.00000
     10       8.4634     -0.00000
     11       8.5804     -0.00000
     12       9.8353      0.00000
     13      10.3434      0.00000
     14      11.4682      0.00000
     15      12.4719      0.00000
     16      12.7689      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8858      1.00000
      2      -9.0859      1.00000
      3      -7.6657      1.00000
      4      -5.8377      1.00000
      5      -3.5357      1.00000
      6      -0.7011      1.00000
      7       2.3482      1.00000
      8       5.2681     -0.00000
      9       6.0371     -0.00000
     10       8.4634     -0.00000
     11       8.5804     -0.00000
     12       9.8353      0.00000
     13      10.3434      0.00000
     14      11.4682      0.00000
     15      12.4719      0.00000
     16      12.7686      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8858      1.00000
      2      -9.0859      1.00000
      3      -7.6657      1.00000
      4      -5.8377      1.00000
      5      -3.5357      1.00000
      6      -0.7011      1.00000
      7       2.3482      1.00000
      8       5.2681     -0.00000
      9       6.0371     -0.00000
     10       8.4634     -0.00000
     11       8.5804     -0.00000
     12       9.8353      0.00000
     13      10.3434      0.00000
     14      11.4682      0.00000
     15      12.4719      0.00000
     16      12.7685      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3791      1.00000
      2      -6.5702      1.00000
      3      -5.1469      1.00000
      4      -3.2924      1.00000
      5      -1.0018      1.00000
      6       1.6577      1.00000
      7       2.6669      1.00000
      8       3.5987     -0.03400
      9       4.8470     -0.00000
     10       5.0628     -0.00000
     11       6.6008     -0.00000
     12       7.5809     -0.00000
     13       8.1457     -0.00000
     14       8.6428     -0.00000
     15      10.4882      0.00000
     16      10.7702      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3791      1.00000
      2      -6.5702      1.00000
      3      -5.1469      1.00000
      4      -3.2924      1.00000
      5      -1.0018      1.00000
      6       1.6577      1.00000
      7       2.6669      1.00000
      8       3.5987     -0.03400
      9       4.8470     -0.00000
     10       5.0628     -0.00000
     11       6.6008     -0.00000
     12       7.5809     -0.00000
     13       8.1457     -0.00000
     14       8.6428     -0.00000
     15      10.4882      0.00000
     16      10.7699      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3791      1.00000
      2      -6.5702      1.00000
      3      -5.1469      1.00000
      4      -3.2924      1.00000
      5      -1.0018      1.00000
      6       1.6577      1.00000
      7       2.6669      1.00000
      8       3.5987     -0.03400
      9       4.8470     -0.00000
     10       5.0628     -0.00000
     11       6.6008     -0.00000
     12       7.5809     -0.00000
     13       8.1457     -0.00000
     14       8.6428     -0.00000
     15      10.4882      0.00000
     16      10.7699      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.1908      1.00000
      2      -3.1845      1.00000
      3      -2.3820      1.00000
      4      -2.3527      1.00000
      5      -1.1979      1.00000
      6      -0.8119      1.00000
      7       0.7264      1.00000
      8       1.4470      1.00000
      9       3.2836      0.83704
     10       3.4395      0.23258
     11       5.7253     -0.00000
     12       6.0470     -0.00000
     13       8.2794     -0.00000
     14       8.8085     -0.00000
     15      10.4416      0.00000
     16      10.5622      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1908      1.00000
      2      -3.1845      1.00000
      3      -2.3820      1.00000
      4      -2.3527      1.00000
      5      -1.1979      1.00000
      6      -0.8119      1.00000
      7       0.7264      1.00000
      8       1.4470      1.00000
      9       3.2836      0.83704
     10       3.4395      0.23258
     11       5.7253     -0.00000
     12       6.0470     -0.00000
     13       8.2794     -0.00000
     14       8.8085     -0.00000
     15      10.4416      0.00000
     16      10.5622      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1908      1.00000
      2      -3.1845      1.00000
      3      -2.3820      1.00000
      4      -2.3527      1.00000
      5      -1.1979      1.00000
      6      -0.8119      1.00000
      7       0.7264      1.00000
      8       1.4470      1.00000
      9       3.2836      0.83704
     10       3.4395      0.23258
     11       5.7253     -0.00000
     12       6.0470     -0.00000
     13       8.2794     -0.00000
     14       8.8085     -0.00000
     15      10.4416      0.00000
     16      10.5622      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2151      1.00000
      2      -7.4105      1.00000
      3      -5.9872      1.00000
      4      -4.1376      1.00000
      5      -1.8295      1.00000
      6       0.9675      1.00000
      7       3.8867     -0.00083
      8       6.1074     -0.00000
      9       6.6207     -0.00000
     10       7.3166     -0.00000
     11       7.3458     -0.00000
     12       7.5328     -0.00000
     13       7.5490     -0.00000
     14       8.4583     -0.00000
     15       8.8262     -0.00000
     16      10.0198      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2151      1.00000
      2      -7.4105      1.00000
      3      -5.9872      1.00000
      4      -4.1376      1.00000
      5      -1.8295      1.00000
      6       0.9675      1.00000
      7       3.8867     -0.00083
      8       6.1074     -0.00000
      9       6.6207     -0.00000
     10       7.3166     -0.00000
     11       7.3458     -0.00000
     12       7.5328     -0.00000
     13       7.5490     -0.00000
     14       8.4583     -0.00000
     15       8.8262     -0.00000
     16      10.0191      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2151      1.00000
      2      -7.4105      1.00000
      3      -5.9872      1.00000
      4      -4.1376      1.00000
      5      -1.8295      1.00000
      6       0.9675      1.00000
      7       3.8867     -0.00083
      8       6.1074     -0.00000
      9       6.6207     -0.00000
     10       7.3166     -0.00000
     11       7.3458     -0.00000
     12       7.5328     -0.00000
     13       7.5490     -0.00000
     14       8.4583     -0.00000
     15       8.8262     -0.00000
     16      10.0339      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8582      1.00000
      2      -4.0474      1.00000
      3      -2.6375      1.00000
      4      -0.8095      1.00000
      5       0.1371      1.00000
      6       0.7760      1.00000
      7       1.6828      1.00000
      8       2.6261      1.00000
      9       4.1551     -0.00000
     10       4.3588     -0.00000
     11       5.0521     -0.00000
     12       5.7855     -0.00000
     13       6.5981     -0.00000
     14       7.3685     -0.00000
     15       7.4759     -0.00000
     16       8.8431      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8582      1.00000
      2      -4.0474      1.00000
      3      -2.6375      1.00000
      4      -0.8095      1.00000
      5       0.1371      1.00000
      6       0.7760      1.00000
      7       1.6828      1.00000
      8       2.6261      1.00000
      9       4.1551     -0.00000
     10       4.3588     -0.00000
     11       5.0521     -0.00000
     12       5.7855     -0.00000
     13       6.5981     -0.00000
     14       7.3685     -0.00000
     15       7.4759     -0.00000
     16       8.8403      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8582      1.00000
      2      -4.0474      1.00000
      3      -2.6375      1.00000
      4      -0.8095      1.00000
      5       0.1371      1.00000
      6       0.7760      1.00000
      7       1.6828      1.00000
      8       2.6261      1.00000
      9       4.1551     -0.00000
     10       4.3588     -0.00000
     11       5.0521     -0.00000
     12       5.7855     -0.00000
     13       6.5981     -0.00000
     14       7.3685     -0.00000
     15       7.4759     -0.00000
     16       8.8425      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8582      1.00000
      2      -4.0474      1.00000
      3      -2.6375      1.00000
      4      -0.8095      1.00000
      5       0.1371      1.00000
      6       0.7760      1.00000
      7       1.6828      1.00000
      8       2.6261      1.00000
      9       4.1551     -0.00000
     10       4.3588     -0.00000
     11       5.0521     -0.00000
     12       5.7855     -0.00000
     13       6.5981     -0.00000
     14       7.3685     -0.00000
     15       7.4759     -0.00000
     16       8.8524      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8582      1.00000
      2      -4.0474      1.00000
      3      -2.6375      1.00000
      4      -0.8095      1.00000
      5       0.1371      1.00000
      6       0.7760      1.00000
      7       1.6828      1.00000
      8       2.6261      1.00000
      9       4.1551     -0.00000
     10       4.3588     -0.00000
     11       5.0521     -0.00000
     12       5.7855     -0.00000
     13       6.5981     -0.00000
     14       7.3685     -0.00000
     15       7.4759     -0.00000
     16       8.8407      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8582      1.00000
      2      -4.0474      1.00000
      3      -2.6375      1.00000
      4      -0.8095      1.00000
      5       0.1371      1.00000
      6       0.7760      1.00000
      7       1.6828      1.00000
      8       2.6261      1.00000
      9       4.1551     -0.00000
     10       4.3588     -0.00000
     11       5.0521     -0.00000
     12       5.7855     -0.00000
     13       6.5981     -0.00000
     14       7.3685     -0.00000
     15       7.4759     -0.00000
     16       8.8469      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6524      1.00000
      2      -0.6502      1.00000
      3      -0.6296      1.00000
      4       0.0886      1.00000
      5       0.1295      1.00000
      6       0.1329      1.00000
      7       1.1864      1.00000
      8       1.1933      1.00000
      9       1.8450      1.00000
     10       2.7516      1.00005
     11       4.1650     -0.00000
     12       4.1668     -0.00000
     13       5.9069     -0.00000
     14       5.9196     -0.00000
     15       5.9368     -0.00000
     16       8.0653     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.062  13.761   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.761  23.485   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.766  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 pseudopotential strength for first ion, spin component:           2
  8.062  13.761  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.761  23.485  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
117.575 -62.786   0.000  -0.196   0.000   0.000  -0.004  -0.000
-62.786  33.529  -0.000   0.096  -0.000  -0.000   0.004   0.000
  0.000  -0.000   2.090   0.000  -0.000  -0.324  -0.000   0.000
 -0.196   0.096   0.000   1.618  -0.000  -0.000  -0.249   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
 -0.004   0.004  -0.000  -0.249   0.000   0.000   0.038  -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      0.0019: real time      0.0019
    FORHF :  cpu time     33.2802: real time     33.5154
    FORNL :  cpu time      0.3820: real time      0.3867
    FORCOR:  cpu time      1.9685: real time      1.9792
    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
 -----------------------------------------------------------------------------------------------
   0.137E-05 -.144E-05 0.178E+03   0.376E-13 0.250E-13 -.177E+03   -.673E-06 0.129E-05 -.101E+01
   -.198E-05 -.107E-05 0.875E+02   0.119E-14 0.115E-15 -.884E+02   0.265E-05 0.110E-05 0.839E+00
   -.399E-06 0.369E-05 -.352E+00   -.123E-12 -.718E-13 0.334E+00   0.606E-06 -.397E-05 0.420E-01
   -.191E-06 -.189E-05 -.876E+02   0.123E-12 0.755E-13 0.885E+02   -.109E-05 0.264E-05 -.851E+00
   -.455E-05 -.335E-05 -.178E+03   -.477E-13 -.258E-13 0.177E+03   0.486E-05 0.460E-05 0.973E+00
 -----------------------------------------------------------------------------------------------
   -.475E-05 -.364E-05 0.237E-01   -.971E-14 0.313E-14 -.568E-13   0.636E-05 0.566E-05 -.175E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001     -0.000000     -0.025364
      0.00000      0.00000      2.36270         0.000000     -0.000000      0.007812
      1.42873      0.82488      4.74033        -0.000000     -0.000001      0.018719
      2.85746      1.64976      7.12768        -0.000001      0.000001      0.007144
      0.00000      0.00000      9.50063        -0.000000      0.000001     -0.008311
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000002      0.021789


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.15387525 eV

  energy  without entropy=      -14.15251727  energy(sigma->0) =      -14.15342259
 
 d Force = 0.4000780E-05[ 0.314E-05, 0.486E-05]  d Energy = 0.5192778E-05-0.119E-05
 d Force = 0.1466616E+00[ 0.147E+00, 0.147E+00]  d Ewald  = 0.1466616E+00-0.176E-10


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


    POTLOK:  cpu time      1.9725: real time      1.9834


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.256E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.1888
 eigenvalue spectrum of G is  0.1888


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


    WAVPRE:  cpu time      0.0061: real time      0.0554
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0342: real time      0.0344
    POTLOK:  cpu time      1.9707: real time      1.9819
    EDDIAG:  cpu time     40.6369: real time     40.9561
    CHARGE:  cpu time      0.1163: real time      0.1174
 writing wavefunctions
     LOOP+:  cpu time    379.0343: real time    382.1749


--------------------------------------- Iteration     36(   1)  ---------------------------------------


    POTLOK:  cpu time      0.7251: real time      0.7308
    SETDIJ:  cpu time      1.2471: real time      1.2523
    TRIAL :  cpu time     40.8079: real time     41.1341
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1168: real time      0.1179
    --------------------------------------------
      LOOP:  cpu time     42.9010: real time     43.2401

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1434133E-02  (-0.5900013E-02)
 number of electron      15.0000000 magnetization       0.0000001
 augmentation part       -0.0039162 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.77610668
  -Hartree energ DENC   =      -666.62765745
  -exchange      EXHF   =        33.17541709
  -V(xc)+E(xc)   XCENC  =       -83.60911482
  PAW double counting   =    104335.46257611  -104234.50760848
  entropy T*S    EENTRO =        -0.00137950
  eigenvalues    EBANDS =       -34.40216419
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15243480 eV

  energy without entropy =      -14.15105529  energy(sigma->0) =      -14.15197496
  exchange ACFDT corr.  =        -0.00322895  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     36(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7242: real time      0.7299
    SETDIJ:  cpu time      1.2439: real time      1.2489
    TRIAL :  cpu time     41.1815: real time     41.5126
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1163: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time     43.2677: real time     43.6108

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2203702E-03  (-0.3534456E-02)
 number of electron      15.0000000 magnetization       0.0000001
 augmentation part       -0.0039165 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.77610668
  -Hartree energ DENC   =      -666.66906565
  -exchange      EXHF   =        33.17556228
  -V(xc)+E(xc)   XCENC  =       -83.60905251
  PAW double counting   =    104335.43615000  -104234.48122754
  entropy T*S    EENTRO =        -0.00138205
  eigenvalues    EBANDS =       -34.36069243
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15221443 eV

  energy without entropy =      -14.15083237  energy(sigma->0) =      -14.15175374
  exchange ACFDT corr.  =        -0.00323236  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     36(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7244: real time      0.7298
    SETDIJ:  cpu time      1.2472: real time      1.2527
    TRIAL :  cpu time     41.1572: real time     41.4885
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1164: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time     43.2471: real time     43.5904

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1641424E-02  ( 0.9265262E-04)
 number of electron      15.0000000 magnetization       0.0000002
 augmentation part       -0.0039164 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.77610668
  -Hartree energ DENC   =      -666.68795131
  -exchange      EXHF   =        33.17573516
  -V(xc)+E(xc)   XCENC  =       -83.60899479
  PAW double counting   =    104336.17012056  -104235.21520262
  entropy T*S    EENTRO =        -0.00138106
  eigenvalues    EBANDS =       -34.34367172
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15385585 eV

  energy without entropy =      -14.15247479  energy(sigma->0) =      -14.15339550
  exchange ACFDT corr.  =        -0.00323425  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     36(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7246: real time      0.7299
    SETDIJ:  cpu time      1.2491: real time      1.2545
    TRIAL :  cpu time     40.7334: real time     41.0625
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1166: real time      0.1177
    --------------------------------------------
      LOOP:  cpu time     42.8253: real time     43.1664

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3663283E-03  (-0.1234558E-02)
 number of electron      15.0000000 magnetization       0.0000003
 augmentation part       -0.0039160 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.77610668
  -Hartree energ DENC   =      -666.68091728
  -exchange      EXHF   =        33.17579772
  -V(xc)+E(xc)   XCENC  =       -83.60897405
  PAW double counting   =    104336.31050227  -104235.35558706
  entropy T*S    EENTRO =        -0.00137955
  eigenvalues    EBANDS =       -34.35042099
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15348952 eV

  energy without entropy =      -14.15210997  energy(sigma->0) =      -14.15302967
  exchange ACFDT corr.  =        -0.00323357  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     36(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7241: real time      0.7299
    SETDIJ:  cpu time      1.2483: real time      1.2534
    TRIAL :  cpu time     41.1036: real time     41.4323
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1163: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time     43.1941: real time     43.5347

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2303326E-03  (-0.2176761E-03)
 number of electron      15.0000000 magnetization       0.0000003
 augmentation part       -0.0039158 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.77610668
  -Hartree energ DENC   =      -666.67190715
  -exchange      EXHF   =        33.17577946
  -V(xc)+E(xc)   XCENC  =       -83.60897924
  PAW double counting   =    104335.83047068  -104234.87555147
  entropy T*S    EENTRO =        -0.00137891
  eigenvalues    EBANDS =       -34.35964350
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15371985 eV

  energy without entropy =      -14.15234095  energy(sigma->0) =      -14.15326022
  exchange ACFDT corr.  =        -0.00323231  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     36(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7238: real time      0.7294
    SETDIJ:  cpu time      1.2479: real time      1.2531
    TRIAL :  cpu time     41.0088: real time     41.3406
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1167: real time      0.1178
    --------------------------------------------
      LOOP:  cpu time     43.0988: real time     43.4426

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1390231E-03  (-0.7886169E-04)
 number of electron      15.0000000 magnetization       0.0000003
 augmentation part       -0.0039157 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.77610668
  -Hartree energ DENC   =      -666.67120566
  -exchange      EXHF   =        33.17578073
  -V(xc)+E(xc)   XCENC  =       -83.60897960
  PAW double counting   =    104335.70459433  -104234.74967424
  entropy T*S    EENTRO =        -0.00137884
  eigenvalues    EBANDS =       -34.36048645
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15385888 eV

  energy without entropy =      -14.15248004  energy(sigma->0) =      -14.15339926
  exchange ACFDT corr.  =        -0.00323193  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     36(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7235: real time      0.7288
    SETDIJ:  cpu time      1.2486: real time      1.2539
    TRIAL :  cpu time     40.7539: real time     41.0816
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1160: real time      0.1171
    --------------------------------------------
      LOOP:  cpu time     42.8437: real time     43.1832

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5565460E-04  (-0.1812015E-03)
 number of electron      15.0000000 magnetization       0.0000003
 augmentation part       -0.0039156 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.77610668
  -Hartree energ DENC   =      -666.67531173
  -exchange      EXHF   =        33.17578413
  -V(xc)+E(xc)   XCENC  =       -83.60897888
  PAW double counting   =    104335.50788093  -104234.55294747
  entropy T*S    EENTRO =        -0.00137848
  eigenvalues    EBANDS =       -34.35634229
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15380322 eV

  energy without entropy =      -14.15242474  energy(sigma->0) =      -14.15334373
  exchange ACFDT corr.  =        -0.00323198  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     36(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7245: real time      0.7298
    SETDIJ:  cpu time      1.2473: real time      1.2528
    TRIAL :  cpu time     40.9224: real time     41.2525
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1163: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time     43.0129: real time     43.3551

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6000239E-04  (-0.5226628E-06)
 number of electron      15.0000000 magnetization       0.0000002
 augmentation part       -0.0039157 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.77610668
  -Hartree energ DENC   =      -666.67683174
  -exchange      EXHF   =        33.17576698
  -V(xc)+E(xc)   XCENC  =       -83.60898371
  PAW double counting   =    104335.03972334  -104234.08479649
  entropy T*S    EENTRO =        -0.00137766
  eigenvalues    EBANDS =       -34.35485404
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15386322 eV

  energy without entropy =      -14.15248557  energy(sigma->0) =      -14.15340401
  exchange ACFDT corr.  =        -0.00323168  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     36(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7246: real time      0.7300
    SETDIJ:  cpu time      1.2477: real time      1.2533
    TRIAL :  cpu time     40.8334: real time     41.1634
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1163: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time     42.9238: real time     43.2659

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4854519E-06  (-0.3117467E-04)
 number of electron      15.0000000 magnetization       0.0000002
 augmentation part       -0.0039159 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.77610668
  -Hartree energ DENC   =      -666.67399226
  -exchange      EXHF   =        33.17575295
  -V(xc)+E(xc)   XCENC  =       -83.60898923
  PAW double counting   =    104334.56250730  -104233.60757905
  entropy T*S    EENTRO =        -0.00137694
  eigenvalues    EBANDS =       -34.35767668
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15386371 eV

  energy without entropy =      -14.15248677  energy(sigma->0) =      -14.15340473
  exchange ACFDT corr.  =        -0.00323109  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     36(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7292
    SETDIJ:  cpu time      1.2476: real time      1.2531
    TRIAL :  cpu time     40.8820: real time     41.2121
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1166: real time      0.1177
    --------------------------------------------
      LOOP:  cpu time     42.9720: real time     43.3141

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1139124E-05  (-0.1870394E-04)
 number of electron      15.0000000 magnetization       0.0000002
 augmentation part       -0.0039160 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.77610668
  -Hartree energ DENC   =      -666.67146533
  -exchange      EXHF   =        33.17574931
  -V(xc)+E(xc)   XCENC  =       -83.60899195
  PAW double counting   =    104334.11377037  -104233.15884029
  entropy T*S    EENTRO =        -0.00137667
  eigenvalues    EBANDS =       -34.36019866
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15386257 eV

  energy without entropy =      -14.15248590  energy(sigma->0) =      -14.15340368
  exchange ACFDT corr.  =        -0.00323059  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     36(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7243: real time      0.7300
    SETDIJ:  cpu time      1.2504: real time      1.2556
    TRIAL :  cpu time     41.0224: real time     41.3549
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.3774: real time     40.7030
    CHARGE:  cpu time      0.1159: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time     83.4922: real time     84.1624

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8749354E-05  ( 0.4300093E-06)
 number of electron      15.0000000 magnetization       0.0000002
 augmentation part       -0.0039162 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       367.77610668
  -Hartree energ DENC   =      -666.67200086
  -exchange      EXHF   =        33.17576030
  -V(xc)+E(xc)   XCENC  =       -83.60899104
  PAW double counting   =    104333.62014650  -104232.66521475
  entropy T*S    EENTRO =        -0.00137655
  eigenvalues    EBANDS =       -34.35967799
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15387132 eV

  energy without entropy =      -14.15249477  energy(sigma->0) =      -14.15341247
  exchange ACFDT corr.  =        -0.00323034  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9772


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7629       2 -69.8515       3 -69.5712       4 -69.8583       5 -69.7705
 
 
 
 E-fermi :   3.3723     XC(G=0):  -5.1365     alpha+bet : -8.9779

 Fermi energy:         3.3722666794

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7220      1.00000
      2      -9.9232      1.00000
      3      -8.5052      1.00000
      4      -6.6881      1.00000
      5      -4.3973      1.00000
      6      -1.5481      1.00000
      7       1.4994      1.00000
      8       4.5472     -0.00000
      9       5.3436     -0.00000
     10       7.8907     -0.00000
     11       7.9246     -0.00000
     12      11.8711      0.00000
     13      12.1312      0.00000
     14      16.2155      0.00000
     15      16.2244      0.00000
     16      16.2375      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8877      1.00000
      2      -9.0867      1.00000
      3      -7.6664      1.00000
      4      -5.8382      1.00000
      5      -3.5356      1.00000
      6      -0.7014      1.00000
      7       2.3487      1.00000
      8       5.2687     -0.00000
      9       6.0382     -0.00000
     10       8.4638     -0.00000
     11       8.5810     -0.00000
     12       9.8337      0.00000
     13      10.3428      0.00000
     14      11.4677      0.00000
     15      12.4722      0.00000
     16      12.7684      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8877      1.00000
      2      -9.0867      1.00000
      3      -7.6664      1.00000
      4      -5.8382      1.00000
      5      -3.5356      1.00000
      6      -0.7014      1.00000
      7       2.3487      1.00000
      8       5.2687     -0.00000
      9       6.0382     -0.00000
     10       8.4638     -0.00000
     11       8.5810     -0.00000
     12       9.8337      0.00000
     13      10.3428      0.00000
     14      11.4677      0.00000
     15      12.4723      0.00000
     16      12.7685      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8877      1.00000
      2      -9.0867      1.00000
      3      -7.6664      1.00000
      4      -5.8382      1.00000
      5      -3.5356      1.00000
      6      -0.7014      1.00000
      7       2.3487      1.00000
      8       5.2687     -0.00000
      9       6.0382     -0.00000
     10       8.4638     -0.00000
     11       8.5810     -0.00000
     12       9.8337      0.00000
     13      10.3428      0.00000
     14      11.4677      0.00000
     15      12.4723      0.00000
     16      12.7686      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3810      1.00000
      2      -6.5709      1.00000
      3      -5.1476      1.00000
      4      -3.2929      1.00000
      5      -1.0017      1.00000
      6       1.6571      1.00000
      7       2.6652      1.00000
      8       3.5981     -0.03386
      9       4.8468     -0.00000
     10       5.0627     -0.00000
     11       6.6003     -0.00000
     12       7.5815     -0.00000
     13       8.1467     -0.00000
     14       8.6428     -0.00000
     15      10.4886      0.00000
     16      10.7703      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3810      1.00000
      2      -6.5709      1.00000
      3      -5.1476      1.00000
      4      -3.2929      1.00000
      5      -1.0017      1.00000
      6       1.6571      1.00000
      7       2.6652      1.00000
      8       3.5981     -0.03386
      9       4.8468     -0.00000
     10       5.0627     -0.00000
     11       6.6003     -0.00000
     12       7.5815     -0.00000
     13       8.1467     -0.00000
     14       8.6428     -0.00000
     15      10.4886      0.00000
     16      10.7704      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3810      1.00000
      2      -6.5709      1.00000
      3      -5.1476      1.00000
      4      -3.2929      1.00000
      5      -1.0017      1.00000
      6       1.6571      1.00000
      7       2.6652      1.00000
      8       3.5981     -0.03386
      9       4.8468     -0.00000
     10       5.0627     -0.00000
     11       6.6003     -0.00000
     12       7.5815     -0.00000
     13       8.1467     -0.00000
     14       8.6428     -0.00000
     15      10.4886      0.00000
     16      10.7710      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.1928      1.00000
      2      -3.1865      1.00000
      3      -2.3826      1.00000
      4      -2.3536      1.00000
      5      -1.1987      1.00000
      6      -0.8125      1.00000
      7       0.7259      1.00000
      8       1.4466      1.00000
      9       3.2838      0.83665
     10       3.4394      0.23269
     11       5.7250     -0.00000
     12       6.0467     -0.00000
     13       8.2799     -0.00000
     14       8.8088     -0.00000
     15      10.4397      0.00000
     16      10.5620      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1928      1.00000
      2      -3.1865      1.00000
      3      -2.3826      1.00000
      4      -2.3536      1.00000
      5      -1.1987      1.00000
      6      -0.8125      1.00000
      7       0.7259      1.00000
      8       1.4466      1.00000
      9       3.2838      0.83664
     10       3.4394      0.23270
     11       5.7250     -0.00000
     12       6.0467     -0.00000
     13       8.2799     -0.00000
     14       8.8088     -0.00000
     15      10.4397      0.00000
     16      10.5620      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1928      1.00000
      2      -3.1865      1.00000
      3      -2.3826      1.00000
      4      -2.3536      1.00000
      5      -1.1987      1.00000
      6      -0.8125      1.00000
      7       0.7259      1.00000
      8       1.4466      1.00000
      9       3.2838      0.83663
     10       3.4394      0.23270
     11       5.7250     -0.00000
     12       6.0467     -0.00000
     13       8.2799     -0.00000
     14       8.8088     -0.00000
     15      10.4397      0.00000
     16      10.5620      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2170      1.00000
      2      -7.4112      1.00000
      3      -5.9879      1.00000
      4      -4.1381      1.00000
      5      -1.8293      1.00000
      6       0.9672      1.00000
      7       3.8870     -0.00083
      8       6.1067     -0.00000
      9       6.6194     -0.00000
     10       7.3158     -0.00000
     11       7.3450     -0.00000
     12       7.5323     -0.00000
     13       7.5498     -0.00000
     14       8.4577     -0.00000
     15       8.8255     -0.00000
     16      10.0424      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2170      1.00000
      2      -7.4112      1.00000
      3      -5.9879      1.00000
      4      -4.1381      1.00000
      5      -1.8293      1.00000
      6       0.9672      1.00000
      7       3.8870     -0.00083
      8       6.1067     -0.00000
      9       6.6194     -0.00000
     10       7.3158     -0.00000
     11       7.3450     -0.00000
     12       7.5323     -0.00000
     13       7.5498     -0.00000
     14       8.4577     -0.00000
     15       8.8255     -0.00000
     16      10.0368      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2170      1.00000
      2      -7.4112      1.00000
      3      -5.9879      1.00000
      4      -4.1381      1.00000
      5      -1.8293      1.00000
      6       0.9672      1.00000
      7       3.8870     -0.00083
      8       6.1067     -0.00000
      9       6.6194     -0.00000
     10       7.3158     -0.00000
     11       7.3450     -0.00000
     12       7.5323     -0.00000
     13       7.5498     -0.00000
     14       8.4577     -0.00000
     15       8.8255     -0.00000
     16      10.0333      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8602      1.00000
      2      -4.0481      1.00000
      3      -2.6382      1.00000
      4      -0.8101      1.00000
      5       0.1351      1.00000
      6       0.7754      1.00000
      7       1.6826      1.00000
      8       2.6256      1.00000
      9       4.1547     -0.00000
     10       4.3582     -0.00000
     11       5.0505     -0.00000
     12       5.7850     -0.00000
     13       6.5981     -0.00000
     14       7.3688     -0.00000
     15       7.4754     -0.00000
     16       8.8441      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8602      1.00000
      2      -4.0481      1.00000
      3      -2.6382      1.00000
      4      -0.8101      1.00000
      5       0.1351      1.00000
      6       0.7754      1.00000
      7       1.6826      1.00000
      8       2.6256      1.00000
      9       4.1547     -0.00000
     10       4.3582     -0.00000
     11       5.0505     -0.00000
     12       5.7850     -0.00000
     13       6.5981     -0.00000
     14       7.3688     -0.00000
     15       7.4754     -0.00000
     16       8.8439      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8602      1.00000
      2      -4.0481      1.00000
      3      -2.6382      1.00000
      4      -0.8101      1.00000
      5       0.1351      1.00000
      6       0.7754      1.00000
      7       1.6826      1.00000
      8       2.6256      1.00000
      9       4.1547     -0.00000
     10       4.3582     -0.00000
     11       5.0505     -0.00000
     12       5.7850     -0.00000
     13       6.5981     -0.00000
     14       7.3688     -0.00000
     15       7.4754     -0.00000
     16       8.8893      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8602      1.00000
      2      -4.0481      1.00000
      3      -2.6382      1.00000
      4      -0.8101      1.00000
      5       0.1351      1.00000
      6       0.7754      1.00000
      7       1.6826      1.00000
      8       2.6256      1.00000
      9       4.1547     -0.00000
     10       4.3582     -0.00000
     11       5.0505     -0.00000
     12       5.7850     -0.00000
     13       6.5981     -0.00000
     14       7.3688     -0.00000
     15       7.4754     -0.00000
     16       8.8398      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8602      1.00000
      2      -4.0481      1.00000
      3      -2.6382      1.00000
      4      -0.8101      1.00000
      5       0.1351      1.00000
      6       0.7754      1.00000
      7       1.6826      1.00000
      8       2.6256      1.00000
      9       4.1547     -0.00000
     10       4.3582     -0.00000
     11       5.0505     -0.00000
     12       5.7850     -0.00000
     13       6.5981     -0.00000
     14       7.3688     -0.00000
     15       7.4754     -0.00000
     16       8.8970      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8602      1.00000
      2      -4.0481      1.00000
      3      -2.6382      1.00000
      4      -0.8101      1.00000
      5       0.1351      1.00000
      6       0.7754      1.00000
      7       1.6826      1.00000
      8       2.6256      1.00000
      9       4.1547     -0.00000
     10       4.3582     -0.00000
     11       5.0505     -0.00000
     12       5.7850     -0.00000
     13       6.5981     -0.00000
     14       7.3688     -0.00000
     15       7.4754     -0.00000
     16       8.9239      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6550      1.00000
      2      -0.6515      1.00000
      3      -0.6316      1.00000
      4       0.0876      1.00000
      5       0.1281      1.00000
      6       0.1331      1.00000
      7       1.1846      1.00000
      8       1.1932      1.00000
      9       1.8446      1.00000
     10       2.7512      1.00005
     11       4.1646     -0.00000
     12       4.1664     -0.00000
     13       5.9076     -0.00000
     14       5.9193     -0.00000
     15       5.9368     -0.00000
     16       8.0665     -0.00000
 Fermi energy:         3.3722666794

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7220      1.00000
      2      -9.9232      1.00000
      3      -8.5052      1.00000
      4      -6.6881      1.00000
      5      -4.3973      1.00000
      6      -1.5481      1.00000
      7       1.4994      1.00000
      8       4.5472     -0.00000
      9       5.3436     -0.00000
     10       7.8907     -0.00000
     11       7.9246     -0.00000
     12      11.8711      0.00000
     13      12.1312      0.00000
     14      16.2154      0.00000
     15      16.2218      0.00000
     16      16.2376      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8877      1.00000
      2      -9.0867      1.00000
      3      -7.6664      1.00000
      4      -5.8382      1.00000
      5      -3.5356      1.00000
      6      -0.7014      1.00000
      7       2.3487      1.00000
      8       5.2687     -0.00000
      9       6.0382     -0.00000
     10       8.4638     -0.00000
     11       8.5810     -0.00000
     12       9.8337      0.00000
     13      10.3428      0.00000
     14      11.4677      0.00000
     15      12.4723      0.00000
     16      12.7687      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8877      1.00000
      2      -9.0867      1.00000
      3      -7.6664      1.00000
      4      -5.8382      1.00000
      5      -3.5356      1.00000
      6      -0.7014      1.00000
      7       2.3487      1.00000
      8       5.2687     -0.00000
      9       6.0382     -0.00000
     10       8.4638     -0.00000
     11       8.5810     -0.00000
     12       9.8337      0.00000
     13      10.3428      0.00000
     14      11.4677      0.00000
     15      12.4722      0.00000
     16      12.7686      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8877      1.00000
      2      -9.0867      1.00000
      3      -7.6664      1.00000
      4      -5.8382      1.00000
      5      -3.5356      1.00000
      6      -0.7014      1.00000
      7       2.3487      1.00000
      8       5.2687     -0.00000
      9       6.0382     -0.00000
     10       8.4638     -0.00000
     11       8.5810     -0.00000
     12       9.8337      0.00000
     13      10.3428      0.00000
     14      11.4677      0.00000
     15      12.4723      0.00000
     16      12.7685      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3810      1.00000
      2      -6.5709      1.00000
      3      -5.1476      1.00000
      4      -3.2929      1.00000
      5      -1.0017      1.00000
      6       1.6571      1.00000
      7       2.6652      1.00000
      8       3.5981     -0.03386
      9       4.8468     -0.00000
     10       5.0627     -0.00000
     11       6.6003     -0.00000
     12       7.5815     -0.00000
     13       8.1467     -0.00000
     14       8.6428     -0.00000
     15      10.4886      0.00000
     16      10.7707      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3810      1.00000
      2      -6.5709      1.00000
      3      -5.1476      1.00000
      4      -3.2929      1.00000
      5      -1.0017      1.00000
      6       1.6571      1.00000
      7       2.6652      1.00000
      8       3.5981     -0.03386
      9       4.8468     -0.00000
     10       5.0627     -0.00000
     11       6.6003     -0.00000
     12       7.5815     -0.00000
     13       8.1467     -0.00000
     14       8.6428     -0.00000
     15      10.4886      0.00000
     16      10.7703      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3810      1.00000
      2      -6.5709      1.00000
      3      -5.1476      1.00000
      4      -3.2929      1.00000
      5      -1.0017      1.00000
      6       1.6571      1.00000
      7       2.6652      1.00000
      8       3.5981     -0.03386
      9       4.8468     -0.00000
     10       5.0627     -0.00000
     11       6.6003     -0.00000
     12       7.5815     -0.00000
     13       8.1467     -0.00000
     14       8.6428     -0.00000
     15      10.4886      0.00000
     16      10.7704      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.1928      1.00000
      2      -3.1865      1.00000
      3      -2.3826      1.00000
      4      -2.3536      1.00000
      5      -1.1987      1.00000
      6      -0.8125      1.00000
      7       0.7259      1.00000
      8       1.4466      1.00000
      9       3.2838      0.83663
     10       3.4394      0.23270
     11       5.7250     -0.00000
     12       6.0467     -0.00000
     13       8.2799     -0.00000
     14       8.8088     -0.00000
     15      10.4397      0.00000
     16      10.5620      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1928      1.00000
      2      -3.1865      1.00000
      3      -2.3826      1.00000
      4      -2.3536      1.00000
      5      -1.1987      1.00000
      6      -0.8125      1.00000
      7       0.7259      1.00000
      8       1.4466      1.00000
      9       3.2838      0.83663
     10       3.4394      0.23270
     11       5.7250     -0.00000
     12       6.0467     -0.00000
     13       8.2799     -0.00000
     14       8.8088     -0.00000
     15      10.4397      0.00000
     16      10.5620      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1928      1.00000
      2      -3.1865      1.00000
      3      -2.3826      1.00000
      4      -2.3536      1.00000
      5      -1.1987      1.00000
      6      -0.8125      1.00000
      7       0.7259      1.00000
      8       1.4466      1.00000
      9       3.2838      0.83664
     10       3.4394      0.23270
     11       5.7250     -0.00000
     12       6.0467     -0.00000
     13       8.2799     -0.00000
     14       8.8088     -0.00000
     15      10.4397      0.00000
     16      10.5620      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2170      1.00000
      2      -7.4112      1.00000
      3      -5.9879      1.00000
      4      -4.1381      1.00000
      5      -1.8293      1.00000
      6       0.9672      1.00000
      7       3.8870     -0.00083
      8       6.1067     -0.00000
      9       6.6194     -0.00000
     10       7.3158     -0.00000
     11       7.3450     -0.00000
     12       7.5323     -0.00000
     13       7.5498     -0.00000
     14       8.4577     -0.00000
     15       8.8255     -0.00000
     16      10.0203      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2170      1.00000
      2      -7.4112      1.00000
      3      -5.9879      1.00000
      4      -4.1381      1.00000
      5      -1.8293      1.00000
      6       0.9672      1.00000
      7       3.8870     -0.00083
      8       6.1067     -0.00000
      9       6.6194     -0.00000
     10       7.3158     -0.00000
     11       7.3450     -0.00000
     12       7.5323     -0.00000
     13       7.5498     -0.00000
     14       8.4577     -0.00000
     15       8.8255     -0.00000
     16      10.0195      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2170      1.00000
      2      -7.4112      1.00000
      3      -5.9879      1.00000
      4      -4.1381      1.00000
      5      -1.8293      1.00000
      6       0.9672      1.00000
      7       3.8870     -0.00083
      8       6.1067     -0.00000
      9       6.6194     -0.00000
     10       7.3158     -0.00000
     11       7.3450     -0.00000
     12       7.5323     -0.00000
     13       7.5498     -0.00000
     14       8.4577     -0.00000
     15       8.8255     -0.00000
     16      10.0342      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8602      1.00000
      2      -4.0481      1.00000
      3      -2.6382      1.00000
      4      -0.8101      1.00000
      5       0.1351      1.00000
      6       0.7754      1.00000
      7       1.6826      1.00000
      8       2.6256      1.00000
      9       4.1547     -0.00000
     10       4.3582     -0.00000
     11       5.0505     -0.00000
     12       5.7850     -0.00000
     13       6.5981     -0.00000
     14       7.3688     -0.00000
     15       7.4754     -0.00000
     16       8.8423      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8602      1.00000
      2      -4.0481      1.00000
      3      -2.6382      1.00000
      4      -0.8101      1.00000
      5       0.1351      1.00000
      6       0.7754      1.00000
      7       1.6826      1.00000
      8       2.6256      1.00000
      9       4.1547     -0.00000
     10       4.3582     -0.00000
     11       5.0505     -0.00000
     12       5.7850     -0.00000
     13       6.5981     -0.00000
     14       7.3688     -0.00000
     15       7.4754     -0.00000
     16       8.8399      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8602      1.00000
      2      -4.0481      1.00000
      3      -2.6382      1.00000
      4      -0.8101      1.00000
      5       0.1351      1.00000
      6       0.7754      1.00000
      7       1.6826      1.00000
      8       2.6256      1.00000
      9       4.1547     -0.00000
     10       4.3582     -0.00000
     11       5.0505     -0.00000
     12       5.7850     -0.00000
     13       6.5981     -0.00000
     14       7.3688     -0.00000
     15       7.4754     -0.00000
     16       8.8419      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8602      1.00000
      2      -4.0481      1.00000
      3      -2.6382      1.00000
      4      -0.8101      1.00000
      5       0.1351      1.00000
      6       0.7754      1.00000
      7       1.6826      1.00000
      8       2.6256      1.00000
      9       4.1547     -0.00000
     10       4.3582     -0.00000
     11       5.0505     -0.00000
     12       5.7850     -0.00000
     13       6.5981     -0.00000
     14       7.3688     -0.00000
     15       7.4754     -0.00000
     16       8.8507      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8602      1.00000
      2      -4.0481      1.00000
      3      -2.6382      1.00000
      4      -0.8101      1.00000
      5       0.1351      1.00000
      6       0.7754      1.00000
      7       1.6826      1.00000
      8       2.6256      1.00000
      9       4.1547     -0.00000
     10       4.3582     -0.00000
     11       5.0505     -0.00000
     12       5.7850     -0.00000
     13       6.5981     -0.00000
     14       7.3688     -0.00000
     15       7.4754     -0.00000
     16       8.8402      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8602      1.00000
      2      -4.0481      1.00000
      3      -2.6382      1.00000
      4      -0.8101      1.00000
      5       0.1351      1.00000
      6       0.7754      1.00000
      7       1.6826      1.00000
      8       2.6256      1.00000
      9       4.1547     -0.00000
     10       4.3582     -0.00000
     11       5.0505     -0.00000
     12       5.7850     -0.00000
     13       6.5981     -0.00000
     14       7.3688     -0.00000
     15       7.4754     -0.00000
     16       8.8456      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6550      1.00000
      2      -0.6515      1.00000
      3      -0.6316      1.00000
      4       0.0876      1.00000
      5       0.1281      1.00000
      6       0.1331      1.00000
      7       1.1846      1.00000
      8       1.1932      1.00000
      9       1.8446      1.00000
     10       2.7512      1.00005
     11       4.1646     -0.00000
     12       4.1664     -0.00000
     13       5.9076     -0.00000
     14       5.9193     -0.00000
     15       5.9368     -0.00000
     16       8.0652     -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  23.485   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469   0.000  -0.000  15.766   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.758
 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  23.485  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469   0.000  -0.000  15.766   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
117.574 -62.785   0.000  -0.196   0.000  -0.000  -0.004  -0.000
-62.785  33.528  -0.000   0.096  -0.000   0.000   0.004   0.000
  0.000  -0.000   2.090   0.000  -0.000  -0.324  -0.000   0.000
 -0.196   0.096   0.000   1.618  -0.000  -0.000  -0.249   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
 -0.004   0.004  -0.000  -0.249   0.000   0.000   0.038  -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     33.1684: real time     33.3990
    FORNL :  cpu time      0.3829: real time      0.3875
    FORCOR:  cpu time      1.9681: 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
 -----------------------------------------------------------------------------------------------
   0.151E-04 -.298E-05 0.178E+03   0.426E-13 0.294E-13 -.177E+03   -.159E-04 0.316E-05 -.101E+01
   -.484E-05 -.171E-05 0.876E+02   -.622E-14 -.473E-14 -.884E+02   0.647E-05 0.118E-05 0.839E+00
   0.223E-05 0.364E-05 -.346E+00   -.122E-12 -.684E-13 0.327E+00   -.274E-05 -.396E-05 0.415E-01
   0.288E-05 -.541E-05 -.877E+02   0.117E-12 0.687E-13 0.885E+02   -.397E-05 0.554E-05 -.849E+00
   0.491E-05 0.176E-05 -.178E+03   -.410E-13 -.218E-13 0.177E+03   -.625E-05 -.218E-05 0.976E+00
 -----------------------------------------------------------------------------------------------
   0.223E-04 -.431E-05 0.205E-01   -.971E-14 0.313E-14 0.000E+00   -.224E-04 0.373E-05 0.167E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000      0.000001     -0.025666
      0.00000      0.00000      2.36265         0.000002     -0.000000      0.007047
      1.42873      0.82488      4.74012        -0.000001     -0.000000      0.017114
      2.85746      1.64976      7.12704        -0.000001      0.000000      0.007854
      0.00000      0.00000      9.49983        -0.000001     -0.000000     -0.006349
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000000      0.022456


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.15387132 eV

  energy  without entropy=      -14.15249477  energy(sigma->0) =      -14.15341247
 
 d Force =-0.3137782E-05[-0.396E-05,-0.232E-05]  d Energy =-0.3927446E-05 0.790E-06
 d Force =-0.1941029E+00[-0.194E+00,-0.194E+00]  d Ewald  =-0.1941029E+00 0.326E-10


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


    POTLOK:  cpu time      1.9695: real time      1.9800


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.214E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.5374
 eigenvalue spectrum of G is  4.5374


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


    WAVPRE:  cpu time      0.0061: real time      0.0605
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0341: real time      0.0343
    POTLOK:  cpu time      1.9700: real time      1.9811
    EDDIAG:  cpu time     40.6833: real time     41.0058
    CHARGE:  cpu time      0.1158: real time      0.1169
 writing wavefunctions
     LOOP+:  cpu time    594.3284: real time    599.2110


--------------------------------------- Iteration     37(   1)  ---------------------------------------


    POTLOK:  cpu time      0.7242: real time      0.7295
    SETDIJ:  cpu time      1.2296: real time      1.2347
    TRIAL :  cpu time     40.7860: real time     41.1095
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1162: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time     42.8602: real time     43.1961

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1354295E-02  (-0.4057413E-02)
 number of electron      15.0000000 magnetization       0.0000002
 augmentation part       -0.0038897 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.73158679
  -Hartree energ DENC   =      -667.31534421
  -exchange      EXHF   =        33.17835018
  -V(xc)+E(xc)   XCENC  =       -83.60810462
  PAW double counting   =    104340.00305325  -104239.04831864
  entropy T*S    EENTRO =        -0.00146899
  eigenvalues    EBANDS =       -34.67367971
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15250828 eV

  energy without entropy =      -14.15103929  energy(sigma->0) =      -14.15201861
  exchange ACFDT corr.  =        -0.00326354  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     37(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7245: real time      0.7299
    SETDIJ:  cpu time      1.2259: real time      1.2310
    TRIAL :  cpu time     40.9746: real time     41.3012
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1167: real time      0.1178
    --------------------------------------------
      LOOP:  cpu time     43.0435: real time     43.3817

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1636756E-05  (-0.2421032E-02)
 number of electron      15.0000000 magnetization       0.0000003
 augmentation part       -0.0038885 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.73158679
  -Hartree energ DENC   =      -667.56352149
  -exchange      EXHF   =        33.17942695
  -V(xc)+E(xc)   XCENC  =       -83.60769245
  PAW double counting   =    104342.05834364  -104241.10361294
  entropy T*S    EENTRO =        -0.00148718
  eigenvalues    EBANDS =       -34.42695567
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15250991 eV

  energy without entropy =      -14.15102273  energy(sigma->0) =      -14.15201419
  exchange ACFDT corr.  =        -0.00328612  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     37(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7288
    SETDIJ:  cpu time      1.2499: real time      1.2550
    TRIAL :  cpu time     40.9698: real time     41.2960
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1165: real time      0.1177
    --------------------------------------------
      LOOP:  cpu time     43.0612: real time     43.3991

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1164003E-02  (-0.2562666E-04)
 number of electron      15.0000000 magnetization       0.0000005
 augmentation part       -0.0038864 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.73158679
  -Hartree energ DENC   =      -667.69323530
  -exchange      EXHF   =        33.18030559
  -V(xc)+E(xc)   XCENC  =       -83.60736909
  PAW double counting   =    104343.90990000  -104242.95524102
  entropy T*S    EENTRO =        -0.00148113
  eigenvalues    EBANDS =       -34.29951796
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15367392 eV

  energy without entropy =      -14.15219279  energy(sigma->0) =      -14.15318021
  exchange ACFDT corr.  =        -0.00329830  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     37(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7242: real time      0.7296
    SETDIJ:  cpu time      1.2503: real time      1.2553
    TRIAL :  cpu time     40.8716: real time     41.1982
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1164: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time     42.9641: real time     43.3024

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1748904E-03  (-0.8576727E-03)
 number of electron      15.0000000 magnetization       0.0000008
 augmentation part       -0.0038841 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.73158679
  -Hartree energ DENC   =      -667.64922765
  -exchange      EXHF   =        33.18055388
  -V(xc)+E(xc)   XCENC  =       -83.60728645
  PAW double counting   =    104343.83338325  -104242.87868114
  entropy T*S    EENTRO =        -0.00146962
  eigenvalues    EBANDS =       -34.34373082
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15349903 eV

  energy without entropy =      -14.15202941  energy(sigma->0) =      -14.15300915
  exchange ACFDT corr.  =        -0.00329345  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     37(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7252: real time      0.7305
    SETDIJ:  cpu time      1.2486: real time      1.2538
    TRIAL :  cpu time     41.0362: real time     41.3621
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1155: real time      0.1167
    --------------------------------------------
      LOOP:  cpu time     43.1272: real time     43.4648

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1874022E-03  (-0.1654282E-03)
 number of electron      15.0000000 magnetization       0.0000013
 augmentation part       -0.0038826 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.73158679
  -Hartree energ DENC   =      -667.58115049
  -exchange      EXHF   =        33.18050678
  -V(xc)+E(xc)   XCENC  =       -83.60730830
  PAW double counting   =    104342.97915060  -104242.02443498
  entropy T*S    EENTRO =        -0.00146514
  eigenvalues    EBANDS =       -34.41195145
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15368643 eV

  energy without entropy =      -14.15222128  energy(sigma->0) =      -14.15319805
  exchange ACFDT corr.  =        -0.00328490  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     37(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7245: real time      0.7298
    SETDIJ:  cpu time      1.2440: real time      1.2491
    TRIAL :  cpu time     40.9537: real time     41.2794
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1161: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time     43.0406: real time     43.3778

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1108492E-03  (-0.6950388E-04)
 number of electron      15.0000000 magnetization       0.0000016
 augmentation part       -0.0038817 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.73158679
  -Hartree energ DENC   =      -667.57898278
  -exchange      EXHF   =        33.18049313
  -V(xc)+E(xc)   XCENC  =       -83.60731633
  PAW double counting   =    104342.32322077  -104241.36846721
  entropy T*S    EENTRO =        -0.00146457
  eigenvalues    EBANDS =       -34.41425075
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15379728 eV

  energy without entropy =      -14.15233271  energy(sigma->0) =      -14.15330909
  exchange ACFDT corr.  =        -0.00328190  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     37(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7246: real time      0.7301
    SETDIJ:  cpu time      1.2495: real time      1.2547
    TRIAL :  cpu time     40.9299: real time     41.2556
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1166: real time      0.1178
    --------------------------------------------
      LOOP:  cpu time     43.0223: real time     43.3598

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2304700E-04  (-0.1277348E-03)
 number of electron      15.0000000 magnetization       0.0000018
 augmentation part       -0.0038812 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.73158679
  -Hartree energ DENC   =      -667.61060902
  -exchange      EXHF   =        33.18049701
  -V(xc)+E(xc)   XCENC  =       -83.60731176
  PAW double counting   =    104341.72264253  -104240.76788405
  entropy T*S    EENTRO =        -0.00146148
  eigenvalues    EBANDS =       -34.38261541
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15377423 eV

  energy without entropy =      -14.15231275  energy(sigma->0) =      -14.15328707
  exchange ACFDT corr.  =        -0.00328178  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     37(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7248: real time      0.7302
    SETDIJ:  cpu time      1.2476: real time      1.2526
    TRIAL :  cpu time     40.6799: real time     41.0049
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1164: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time     42.7705: real time     43.1070

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4669979E-04  (-0.6721968E-05)
 number of electron      15.0000000 magnetization       0.0000019
 augmentation part       -0.0038811 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.73158679
  -Hartree energ DENC   =      -667.61992067
  -exchange      EXHF   =        33.18043764
  -V(xc)+E(xc)   XCENC  =       -83.60733169
  PAW double counting   =    104340.64764329  -104239.69288418
  entropy T*S    EENTRO =        -0.00145554
  eigenvalues    EBANDS =       -34.37327488
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15382093 eV

  energy without entropy =      -14.15236539  energy(sigma->0) =      -14.15333575
  exchange ACFDT corr.  =        -0.00327966  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     37(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7244: real time      0.7298
    SETDIJ:  cpu time      1.2482: real time      1.2533
    TRIAL :  cpu time     40.9745: real time     41.3000
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1170: real time      0.1181
    --------------------------------------------
      LOOP:  cpu time     43.0657: real time     43.4029

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5817317E-05  (-0.2456412E-04)
 number of electron      15.0000000 magnetization       0.0000019
 augmentation part       -0.0038813 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.73158679
  -Hartree energ DENC   =      -667.60208350
  -exchange      EXHF   =        33.18035402
  -V(xc)+E(xc)   XCENC  =       -83.60736472
  PAW double counting   =    104339.22689635  -104238.27212751
  entropy T*S    EENTRO =        -0.00145050
  eigenvalues    EBANDS =       -34.39101688
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15382675 eV

  energy without entropy =      -14.15237625  energy(sigma->0) =      -14.15334325
  exchange ACFDT corr.  =        -0.00327542  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     37(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7292
    SETDIJ:  cpu time      1.2485: real time      1.2536
    TRIAL :  cpu time     40.8961: real time     41.2231
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1167: real time      0.1178
    --------------------------------------------
      LOOP:  cpu time     42.9868: real time     43.3253

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2795408E-05  (-0.1503858E-04)
 number of electron      15.0000000 magnetization       0.0000019
 augmentation part       -0.0038816 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.73158679
  -Hartree energ DENC   =      -667.58695616
  -exchange      EXHF   =        33.18031474
  -V(xc)+E(xc)   XCENC  =       -83.60738312
  PAW double counting   =    104338.00238741  -104237.04764649
  entropy T*S    EENTRO =        -0.00144809
  eigenvalues    EBANDS =       -34.40606647
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15382954 eV

  energy without entropy =      -14.15238145  energy(sigma->0) =      -14.15334684
  exchange ACFDT corr.  =        -0.00327174  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     37(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7249: real time      0.7302
    SETDIJ:  cpu time      1.2486: real time      1.2537
    TRIAL :  cpu time     40.9099: real time     41.2366
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.4952: real time     40.8172
    CHARGE:  cpu time      0.1158: real time      0.1169
    --------------------------------------------
      LOOP:  cpu time     83.4962: real time     84.1565

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8196803E-05  (-0.1622694E-05)
 number of electron      15.0000000 magnetization       0.0000018
 augmentation part       -0.0038818 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.73158679
  -Hartree energ DENC   =      -667.58954010
  -exchange      EXHF   =        33.18037867
  -V(xc)+E(xc)   XCENC  =       -83.60737846
  PAW double counting   =    104336.96768735  -104236.01296856
  entropy T*S    EENTRO =        -0.00144679
  eigenvalues    EBANDS =       -34.40349618
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15383774 eV

  energy without entropy =      -14.15239094  energy(sigma->0) =      -14.15335547
  exchange ACFDT corr.  =        -0.00326988  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9337


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7637       2 -69.8541       3 -69.5740       4 -69.8594       5 -69.7707
 
 
 
 E-fermi :   3.3736     XC(G=0):  -5.1359     alpha+bet : -8.9779

 Fermi energy:         3.3736200041

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7282      1.00000
      2      -9.9272      1.00000
      3      -8.5082      1.00000
      4      -6.6900      1.00000
      5      -4.3959      1.00000
      6      -1.5490      1.00000
      7       1.5021      1.00000
      8       4.5502     -0.00000
      9       5.3466     -0.00000
     10       7.8922     -0.00000
     11       7.9272     -0.00000
     12      11.8721      0.00000
     13      12.1332      0.00000
     14      16.2100      0.00000
     15      16.2186      0.00000
     16      16.2313      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8939      1.00000
      2      -9.0906      1.00000
      3      -7.6695      1.00000
      4      -5.8401      1.00000
      5      -3.5343      1.00000
      6      -0.7023      1.00000
      7       2.3514      1.00000
      8       5.2715     -0.00000
      9       6.0411     -0.00000
     10       8.4648     -0.00000
     11       8.5829     -0.00000
     12       9.8290      0.00000
     13      10.3391      0.00000
     14      11.4651      0.00000
     15      12.4735      0.00000
     16      12.7686      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8939      1.00000
      2      -9.0906      1.00000
      3      -7.6695      1.00000
      4      -5.8401      1.00000
      5      -3.5343      1.00000
      6      -0.7023      1.00000
      7       2.3514      1.00000
      8       5.2715     -0.00000
      9       6.0411     -0.00000
     10       8.4648     -0.00000
     11       8.5829     -0.00000
     12       9.8290      0.00000
     13      10.3391      0.00000
     14      11.4651      0.00000
     15      12.4735      0.00000
     16      12.7687      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8939      1.00000
      2      -9.0906      1.00000
      3      -7.6695      1.00000
      4      -5.8401      1.00000
      5      -3.5343      1.00000
      6      -0.7023      1.00000
      7       2.3514      1.00000
      8       5.2715     -0.00000
      9       6.0411     -0.00000
     10       8.4648     -0.00000
     11       8.5829     -0.00000
     12       9.8290      0.00000
     13      10.3391      0.00000
     14      11.4651      0.00000
     15      12.4735      0.00000
     16      12.7688      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3872      1.00000
      2      -6.5748      1.00000
      3      -5.1507      1.00000
      4      -3.2948      1.00000
      5      -1.0004      1.00000
      6       1.6554      1.00000
      7       2.6600      1.00000
      8       3.5946     -0.03295
      9       4.8457     -0.00000
     10       5.0633     -0.00000
     11       6.5985     -0.00000
     12       7.5842     -0.00000
     13       8.1497     -0.00000
     14       8.6441     -0.00000
     15      10.4899      0.00000
     16      10.7723      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3872      1.00000
      2      -6.5748      1.00000
      3      -5.1507      1.00000
      4      -3.2948      1.00000
      5      -1.0004      1.00000
      6       1.6554      1.00000
      7       2.6600      1.00000
      8       3.5946     -0.03295
      9       4.8457     -0.00000
     10       5.0633     -0.00000
     11       6.5985     -0.00000
     12       7.5842     -0.00000
     13       8.1497     -0.00000
     14       8.6441     -0.00000
     15      10.4899      0.00000
     16      10.7724      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3872      1.00000
      2      -6.5748      1.00000
      3      -5.1507      1.00000
      4      -3.2948      1.00000
      5      -1.0004      1.00000
      6       1.6554      1.00000
      7       2.6600      1.00000
      8       3.5946     -0.03295
      9       4.8457     -0.00000
     10       5.0633     -0.00000
     11       6.5985     -0.00000
     12       7.5842     -0.00000
     13       8.1497     -0.00000
     14       8.6441     -0.00000
     15      10.4899      0.00000
     16      10.7730      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.1990      1.00000
      2      -3.1928      1.00000
      3      -2.3864      1.00000
      4      -2.3578      1.00000
      5      -1.2022      1.00000
      6      -0.8153      1.00000
      7       0.7240      1.00000
      8       1.4450      1.00000
      9       3.2852      0.83588
     10       3.4410      0.23163
     11       5.7241     -0.00000
     12       6.0462     -0.00000
     13       8.2829     -0.00000
     14       8.8107     -0.00000
     15      10.4338      0.00000
     16      10.5619      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1990      1.00000
      2      -3.1928      1.00000
      3      -2.3864      1.00000
      4      -2.3578      1.00000
      5      -1.2022      1.00000
      6      -0.8153      1.00000
      7       0.7240      1.00000
      8       1.4450      1.00000
      9       3.2852      0.83586
     10       3.4410      0.23164
     11       5.7241     -0.00000
     12       6.0462     -0.00000
     13       8.2829     -0.00000
     14       8.8107     -0.00000
     15      10.4338      0.00000
     16      10.5619      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1990      1.00000
      2      -3.1928      1.00000
      3      -2.3864      1.00000
      4      -2.3578      1.00000
      5      -1.2022      1.00000
      6      -0.8153      1.00000
      7       0.7240      1.00000
      8       1.4450      1.00000
      9       3.2852      0.83586
     10       3.4410      0.23164
     11       5.7241     -0.00000
     12       6.0462     -0.00000
     13       8.2829     -0.00000
     14       8.8107     -0.00000
     15      10.4338      0.00000
     16      10.5619      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2232      1.00000
      2      -7.4151      1.00000
      3      -5.9910      1.00000
      4      -4.1400      1.00000
      5      -1.8280      1.00000
      6       0.9663      1.00000
      7       3.8890     -0.00081
      8       6.1044     -0.00000
      9       6.6150     -0.00000
     10       7.3129     -0.00000
     11       7.3427     -0.00000
     12       7.5294     -0.00000
     13       7.5518     -0.00000
     14       8.4548     -0.00000
     15       8.8229     -0.00000
     16      10.0435      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2232      1.00000
      2      -7.4151      1.00000
      3      -5.9910      1.00000
      4      -4.1400      1.00000
      5      -1.8280      1.00000
      6       0.9663      1.00000
      7       3.8890     -0.00081
      8       6.1045     -0.00000
      9       6.6150     -0.00000
     10       7.3129     -0.00000
     11       7.3427     -0.00000
     12       7.5294     -0.00000
     13       7.5518     -0.00000
     14       8.4548     -0.00000
     15       8.8229     -0.00000
     16      10.0376      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2232      1.00000
      2      -7.4151      1.00000
      3      -5.9910      1.00000
      4      -4.1400      1.00000
      5      -1.8280      1.00000
      6       0.9663      1.00000
      7       3.8890     -0.00081
      8       6.1044     -0.00000
      9       6.6150     -0.00000
     10       7.3129     -0.00000
     11       7.3427     -0.00000
     12       7.5294     -0.00000
     13       7.5518     -0.00000
     14       8.4548     -0.00000
     15       8.8229     -0.00000
     16      10.0343      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8664      1.00000
      2      -4.0521      1.00000
      3      -2.6413      1.00000
      4      -0.8122      1.00000
      5       0.1289      1.00000
      6       0.7725      1.00000
      7       1.6822      1.00000
      8       2.6235      1.00000
      9       4.1529     -0.00000
     10       4.3564     -0.00000
     11       5.0455     -0.00000
     12       5.7825     -0.00000
     13       6.5982     -0.00000
     14       7.3707     -0.00000
     15       7.4744     -0.00000
     16       8.8429      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8664      1.00000
      2      -4.0521      1.00000
      3      -2.6413      1.00000
      4      -0.8122      1.00000
      5       0.1289      1.00000
      6       0.7725      1.00000
      7       1.6822      1.00000
      8       2.6235      1.00000
      9       4.1529     -0.00000
     10       4.3564     -0.00000
     11       5.0454     -0.00000
     12       5.7825     -0.00000
     13       6.5982     -0.00000
     14       7.3707     -0.00000
     15       7.4744     -0.00000
     16       8.8428      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8664      1.00000
      2      -4.0521      1.00000
      3      -2.6413      1.00000
      4      -0.8122      1.00000
      5       0.1289      1.00000
      6       0.7725      1.00000
      7       1.6822      1.00000
      8       2.6235      1.00000
      9       4.1529     -0.00000
     10       4.3564     -0.00000
     11       5.0455     -0.00000
     12       5.7825     -0.00000
     13       6.5982     -0.00000
     14       7.3707     -0.00000
     15       7.4744     -0.00000
     16       8.8849      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8664      1.00000
      2      -4.0521      1.00000
      3      -2.6413      1.00000
      4      -0.8122      1.00000
      5       0.1289      1.00000
      6       0.7725      1.00000
      7       1.6822      1.00000
      8       2.6235      1.00000
      9       4.1529     -0.00000
     10       4.3564     -0.00000
     11       5.0454     -0.00000
     12       5.7825     -0.00000
     13       6.5982     -0.00000
     14       7.3707     -0.00000
     15       7.4744     -0.00000
     16       8.8394      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8664      1.00000
      2      -4.0521      1.00000
      3      -2.6413      1.00000
      4      -0.8122      1.00000
      5       0.1289      1.00000
      6       0.7725      1.00000
      7       1.6822      1.00000
      8       2.6235      1.00000
      9       4.1529     -0.00000
     10       4.3564     -0.00000
     11       5.0455     -0.00000
     12       5.7825     -0.00000
     13       6.5982     -0.00000
     14       7.3707     -0.00000
     15       7.4744     -0.00000
     16       8.8926      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8664      1.00000
      2      -4.0521      1.00000
      3      -2.6413      1.00000
      4      -0.8122      1.00000
      5       0.1289      1.00000
      6       0.7725      1.00000
      7       1.6822      1.00000
      8       2.6235      1.00000
      9       4.1529     -0.00000
     10       4.3564     -0.00000
     11       5.0455     -0.00000
     12       5.7825     -0.00000
     13       6.5982     -0.00000
     14       7.3707     -0.00000
     15       7.4744     -0.00000
     16       8.9209      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6610      1.00000
      2      -0.6578      1.00000
      3      -0.6378      1.00000
      4       0.0832      1.00000
      5       0.1247      1.00000
      6       0.1290      1.00000
      7       1.1816      1.00000
      8       1.1889      1.00000
      9       1.8424      1.00000
     10       2.7493      1.00005
     11       4.1633     -0.00000
     12       4.1649     -0.00000
     13       5.9097     -0.00000
     14       5.9201     -0.00000
     15       5.9385     -0.00000
     16       8.0660     -0.00000
 Fermi energy:         3.3736200041

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7282      1.00000
      2      -9.9272      1.00000
      3      -8.5082      1.00000
      4      -6.6900      1.00000
      5      -4.3959      1.00000
      6      -1.5490      1.00000
      7       1.5021      1.00000
      8       4.5502     -0.00000
      9       5.3466     -0.00000
     10       7.8922     -0.00000
     11       7.9272     -0.00000
     12      11.8721      0.00000
     13      12.1332      0.00000
     14      16.2099      0.00000
     15      16.2161      0.00000
     16      16.2315      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8939      1.00000
      2      -9.0906      1.00000
      3      -7.6695      1.00000
      4      -5.8401      1.00000
      5      -3.5343      1.00000
      6      -0.7023      1.00000
      7       2.3514      1.00000
      8       5.2715     -0.00000
      9       6.0411     -0.00000
     10       8.4648     -0.00000
     11       8.5829     -0.00000
     12       9.8290      0.00000
     13      10.3391      0.00000
     14      11.4651      0.00000
     15      12.4735      0.00000
     16      12.7689      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8939      1.00000
      2      -9.0906      1.00000
      3      -7.6695      1.00000
      4      -5.8401      1.00000
      5      -3.5343      1.00000
      6      -0.7023      1.00000
      7       2.3514      1.00000
      8       5.2715     -0.00000
      9       6.0411     -0.00000
     10       8.4648     -0.00000
     11       8.5829     -0.00000
     12       9.8290      0.00000
     13      10.3391      0.00000
     14      11.4651      0.00000
     15      12.4735      0.00000
     16      12.7687      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8939      1.00000
      2      -9.0906      1.00000
      3      -7.6695      1.00000
      4      -5.8401      1.00000
      5      -3.5343      1.00000
      6      -0.7023      1.00000
      7       2.3514      1.00000
      8       5.2715     -0.00000
      9       6.0411     -0.00000
     10       8.4648     -0.00000
     11       8.5829     -0.00000
     12       9.8290      0.00000
     13      10.3391      0.00000
     14      11.4651      0.00000
     15      12.4735      0.00000
     16      12.7687      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3872      1.00000
      2      -6.5748      1.00000
      3      -5.1507      1.00000
      4      -3.2948      1.00000
      5      -1.0004      1.00000
      6       1.6554      1.00000
      7       2.6600      1.00000
      8       3.5946     -0.03295
      9       4.8457     -0.00000
     10       5.0633     -0.00000
     11       6.5985     -0.00000
     12       7.5842     -0.00000
     13       8.1497     -0.00000
     14       8.6441     -0.00000
     15      10.4899      0.00000
     16      10.7726      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3872      1.00000
      2      -6.5748      1.00000
      3      -5.1507      1.00000
      4      -3.2948      1.00000
      5      -1.0004      1.00000
      6       1.6554      1.00000
      7       2.6600      1.00000
      8       3.5946     -0.03295
      9       4.8457     -0.00000
     10       5.0633     -0.00000
     11       6.5985     -0.00000
     12       7.5842     -0.00000
     13       8.1497     -0.00000
     14       8.6441     -0.00000
     15      10.4899      0.00000
     16      10.7723      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3872      1.00000
      2      -6.5748      1.00000
      3      -5.1507      1.00000
      4      -3.2948      1.00000
      5      -1.0004      1.00000
      6       1.6554      1.00000
      7       2.6600      1.00000
      8       3.5946     -0.03295
      9       4.8457     -0.00000
     10       5.0633     -0.00000
     11       6.5985     -0.00000
     12       7.5842     -0.00000
     13       8.1497     -0.00000
     14       8.6441     -0.00000
     15      10.4899      0.00000
     16      10.7724      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.1990      1.00000
      2      -3.1928      1.00000
      3      -2.3864      1.00000
      4      -2.3578      1.00000
      5      -1.2022      1.00000
      6      -0.8153      1.00000
      7       0.7240      1.00000
      8       1.4450      1.00000
      9       3.2853      0.83585
     10       3.4410      0.23162
     11       5.7241     -0.00000
     12       6.0462     -0.00000
     13       8.2829     -0.00000
     14       8.8107     -0.00000
     15      10.4338      0.00000
     16      10.5619      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1990      1.00000
      2      -3.1928      1.00000
      3      -2.3864      1.00000
      4      -2.3578      1.00000
      5      -1.2022      1.00000
      6      -0.8153      1.00000
      7       0.7240      1.00000
      8       1.4450      1.00000
      9       3.2853      0.83585
     10       3.4410      0.23163
     11       5.7241     -0.00000
     12       6.0462     -0.00000
     13       8.2829     -0.00000
     14       8.8107     -0.00000
     15      10.4338      0.00000
     16      10.5619      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1990      1.00000
      2      -3.1928      1.00000
      3      -2.3864      1.00000
      4      -2.3578      1.00000
      5      -1.2022      1.00000
      6      -0.8153      1.00000
      7       0.7240      1.00000
      8       1.4450      1.00000
      9       3.2853      0.83585
     10       3.4410      0.23163
     11       5.7241     -0.00000
     12       6.0462     -0.00000
     13       8.2829     -0.00000
     14       8.8107     -0.00000
     15      10.4338      0.00000
     16      10.5619      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2232      1.00000
      2      -7.4151      1.00000
      3      -5.9910      1.00000
      4      -4.1400      1.00000
      5      -1.8280      1.00000
      6       0.9663      1.00000
      7       3.8890     -0.00081
      8       6.1045     -0.00000
      9       6.6150     -0.00000
     10       7.3129     -0.00000
     11       7.3427     -0.00000
     12       7.5294     -0.00000
     13       7.5518     -0.00000
     14       8.4548     -0.00000
     15       8.8229     -0.00000
     16      10.0219      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2232      1.00000
      2      -7.4151      1.00000
      3      -5.9910      1.00000
      4      -4.1400      1.00000
      5      -1.8280      1.00000
      6       0.9663      1.00000
      7       3.8890     -0.00081
      8       6.1045     -0.00000
      9       6.6150     -0.00000
     10       7.3129     -0.00000
     11       7.3427     -0.00000
     12       7.5294     -0.00000
     13       7.5518     -0.00000
     14       8.4548     -0.00000
     15       8.8229     -0.00000
     16      10.0210      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2232      1.00000
      2      -7.4151      1.00000
      3      -5.9910      1.00000
      4      -4.1400      1.00000
      5      -1.8280      1.00000
      6       0.9663      1.00000
      7       3.8890     -0.00081
      8       6.1045     -0.00000
      9       6.6150     -0.00000
     10       7.3129     -0.00000
     11       7.3427     -0.00000
     12       7.5294     -0.00000
     13       7.5518     -0.00000
     14       8.4548     -0.00000
     15       8.8229     -0.00000
     16      10.0355      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8664      1.00000
      2      -4.0521      1.00000
      3      -2.6413      1.00000
      4      -0.8122      1.00000
      5       0.1289      1.00000
      6       0.7725      1.00000
      7       1.6822      1.00000
      8       2.6235      1.00000
      9       4.1529     -0.00000
     10       4.3564     -0.00000
     11       5.0455     -0.00000
     12       5.7825     -0.00000
     13       6.5982     -0.00000
     14       7.3707     -0.00000
     15       7.4744     -0.00000
     16       8.8414      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8664      1.00000
      2      -4.0521      1.00000
      3      -2.6413      1.00000
      4      -0.8122      1.00000
      5       0.1289      1.00000
      6       0.7725      1.00000
      7       1.6822      1.00000
      8       2.6235      1.00000
      9       4.1529     -0.00000
     10       4.3564     -0.00000
     11       5.0455     -0.00000
     12       5.7825     -0.00000
     13       6.5982     -0.00000
     14       7.3707     -0.00000
     15       7.4744     -0.00000
     16       8.8393      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8664      1.00000
      2      -4.0521      1.00000
      3      -2.6413      1.00000
      4      -0.8122      1.00000
      5       0.1289      1.00000
      6       0.7725      1.00000
      7       1.6822      1.00000
      8       2.6235      1.00000
      9       4.1529     -0.00000
     10       4.3564     -0.00000
     11       5.0455     -0.00000
     12       5.7825     -0.00000
     13       6.5982     -0.00000
     14       7.3707     -0.00000
     15       7.4744     -0.00000
     16       8.8414      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8664      1.00000
      2      -4.0521      1.00000
      3      -2.6413      1.00000
      4      -0.8122      1.00000
      5       0.1289      1.00000
      6       0.7725      1.00000
      7       1.6822      1.00000
      8       2.6235      1.00000
      9       4.1529     -0.00000
     10       4.3564     -0.00000
     11       5.0455     -0.00000
     12       5.7825     -0.00000
     13       6.5982     -0.00000
     14       7.3707     -0.00000
     15       7.4744     -0.00000
     16       8.8489      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8664      1.00000
      2      -4.0521      1.00000
      3      -2.6413      1.00000
      4      -0.8122      1.00000
      5       0.1289      1.00000
      6       0.7725      1.00000
      7       1.6822      1.00000
      8       2.6235      1.00000
      9       4.1529     -0.00000
     10       4.3564     -0.00000
     11       5.0455     -0.00000
     12       5.7825     -0.00000
     13       6.5982     -0.00000
     14       7.3707     -0.00000
     15       7.4744     -0.00000
     16       8.8397      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8664      1.00000
      2      -4.0521      1.00000
      3      -2.6413      1.00000
      4      -0.8122      1.00000
      5       0.1289      1.00000
      6       0.7725      1.00000
      7       1.6822      1.00000
      8       2.6235      1.00000
      9       4.1529     -0.00000
     10       4.3564     -0.00000
     11       5.0455     -0.00000
     12       5.7825     -0.00000
     13       6.5982     -0.00000
     14       7.3707     -0.00000
     15       7.4744     -0.00000
     16       8.8449      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6610      1.00000
      2      -0.6578      1.00000
      3      -0.6378      1.00000
      4       0.0832      1.00000
      5       0.1247      1.00000
      6       0.1290      1.00000
      7       1.1816      1.00000
      8       1.1889      1.00000
      9       1.8424      1.00000
     10       2.7493      1.00005
     11       4.1633     -0.00000
     12       4.1649     -0.00000
     13       5.9097     -0.00000
     14       5.9201     -0.00000
     15       5.9385     -0.00000
     16       8.0648     -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  23.485   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880   0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469   0.000  -0.000  15.766   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.758
 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  23.485  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469   0.000  -0.000  15.766   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
117.561 -62.779  -0.000  -0.195   0.000   0.000  -0.004  -0.000
-62.779  33.525   0.000   0.095  -0.000  -0.000   0.004   0.000
 -0.000   0.000   2.089  -0.000   0.000  -0.324  -0.000  -0.000
 -0.195   0.095  -0.000   1.619  -0.000  -0.000  -0.249   0.000
  0.000  -0.000   0.000  -0.000   2.089   0.000   0.000  -0.324
  0.000  -0.000  -0.324  -0.000   0.000   0.050   0.000   0.000
 -0.004   0.004  -0.000  -0.249   0.000   0.000   0.038  -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      0.0019
    FORHF :  cpu time     33.2836: real time     33.5129
    FORNL :  cpu time      0.3817: real time      0.3863
    FORCOR:  cpu time      1.9680: real time      1.9787
    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
 -----------------------------------------------------------------------------------------------
   0.115E-04 0.979E-07 0.178E+03   0.396E-13 0.308E-13 -.177E+03   -.121E-04 -.755E-07 -.101E+01
   -.713E-05 -.247E-05 0.876E+02   -.232E-14 -.664E-15 -.885E+02   0.682E-05 0.244E-05 0.838E+00
   0.383E-05 0.301E-05 -.299E+00   -.122E-12 -.775E-13 0.281E+00   -.261E-05 -.280E-05 0.368E-01
   -.437E-05 -.744E-05 -.877E+02   0.119E-12 0.759E-13 0.886E+02   0.649E-06 0.919E-05 -.842E+00
   -.185E-04 0.119E-04 -.178E+03   -.437E-13 -.254E-13 0.177E+03   0.206E-04 -.132E-04 0.986E+00
 -----------------------------------------------------------------------------------------------
   -.152E-04 0.553E-05 0.126E-01   -.971E-14 0.313E-14 0.000E+00   0.134E-04 -.441E-05 0.115E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001      0.000000     -0.027947
      0.00000      0.00000      2.36250        -0.000000     -0.000000      0.003242
      1.42873      0.82488      4.73938         0.000001     -0.000000      0.013606
      2.85746      1.64976      7.12425        -0.000003      0.000002      0.009804
      0.00000      0.00000      9.49574         0.000002     -0.000001      0.001295
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000001      0.025351


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.15383774 eV

  energy  without entropy=      -14.15239094  energy(sigma->0) =      -14.15335547
 
 d Force =-0.2638035E-04[-0.431E-04,-0.963E-05]  d Energy =-0.3358102E-04 0.720E-05
 d Force =-0.9554801E+00[-0.956E+00,-0.955E+00]  d Ewald  =-0.9554801E+00 0.461E-08


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


    POTLOK:  cpu time      1.9727: real time      1.9831


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.142E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   7.8004
 eigenvalue spectrum of G is  7.8004


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


    WAVPRE:  cpu time      0.0060: real time      0.0624
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0341: real time      0.0342
    POTLOK:  cpu time      1.9692: real time      1.9800
    EDDIAG:  cpu time     40.7025: real time     41.0282
    CHARGE:  cpu time      0.1163: real time      0.1174
 writing wavefunctions
     LOOP+:  cpu time    594.1237: real time    598.9418


--------------------------------------- Iteration     38(   1)  ---------------------------------------


    POTLOK:  cpu time      0.7250: real time      0.7304
    SETDIJ:  cpu time      1.2497: real time      1.2547
    TRIAL :  cpu time     40.9459: real time     41.2729
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1167: real time      0.1178
    --------------------------------------------
      LOOP:  cpu time     43.0416: real time     43.3808

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7198681E-03  (-0.2861410E-02)
 number of electron      15.0000000 magnetization       0.0000012
 augmentation part       -0.0038731 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.99456481
  -Hartree energ DENC   =      -667.75604750
  -exchange      EXHF   =        33.18113625
  -V(xc)+E(xc)   XCENC  =       -83.60711233
  PAW double counting   =    104339.05280404  -104238.09809893
  entropy T*S    EENTRO =        -0.00146723
  eigenvalues    EBANDS =       -34.50028464
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15310967 eV

  energy without entropy =      -14.15164244  energy(sigma->0) =      -14.15262060
  exchange ACFDT corr.  =        -0.00327145  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     38(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7250: real time      0.7303
    SETDIJ:  cpu time      1.2448: real time      1.2499
    TRIAL :  cpu time     40.9850: real time     41.3125
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1168: real time      0.1179
    --------------------------------------------
      LOOP:  cpu time     43.0733: real time     43.4124

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9236913E-04  (-0.1705397E-02)
 number of electron      15.0000000 magnetization       0.0000012
 augmentation part       -0.0038730 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.99456481
  -Hartree energ DENC   =      -667.84062028
  -exchange      EXHF   =        33.18148701
  -V(xc)+E(xc)   XCENC  =       -83.60697545
  PAW double counting   =    104339.75384419  -104238.79916179
  entropy T*S    EENTRO =        -0.00147313
  eigenvalues    EBANDS =       -34.41607282
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15301730 eV

  energy without entropy =      -14.15154418  energy(sigma->0) =      -14.15252626
  exchange ACFDT corr.  =        -0.00327905  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     38(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7244: real time      0.7297
    SETDIJ:  cpu time      1.2446: real time      1.2498
    TRIAL :  cpu time     40.9143: real time     41.2421
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1161: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time     43.0012: real time     43.3405

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7965167E-03  ( 0.3682124E-04)
 number of electron      15.0000000 magnetization       0.0000012
 augmentation part       -0.0038727 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.99456481
  -Hartree energ DENC   =      -667.88467934
  -exchange      EXHF   =        33.18179104
  -V(xc)+E(xc)   XCENC  =       -83.60686363
  PAW double counting   =    104340.49217695  -104239.53752308
  entropy T*S    EENTRO =        -0.00147059
  eigenvalues    EBANDS =       -34.37319170
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15381382 eV

  energy without entropy =      -14.15234323  energy(sigma->0) =      -14.15332363
  exchange ACFDT corr.  =        -0.00328301  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     38(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7242: real time      0.7295
    SETDIJ:  cpu time      1.2407: real time      1.2458
    TRIAL :  cpu time     40.9744: real time     41.3020
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1163: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time     43.0573: real time     43.3965

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1723667E-03  (-0.6005819E-03)
 number of electron      15.0000000 magnetization       0.0000012
 augmentation part       -0.0038720 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.99456481
  -Hartree energ DENC   =      -667.87033977
  -exchange      EXHF   =        33.18187685
  -V(xc)+E(xc)   XCENC  =       -83.60683470
  PAW double counting   =    104340.32492253  -104239.37025304
  entropy T*S    EENTRO =        -0.00146608
  eigenvalues    EBANDS =       -34.38749180
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15364145 eV

  energy without entropy =      -14.15217538  energy(sigma->0) =      -14.15315276
  exchange ACFDT corr.  =        -0.00328103  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     38(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7254: real time      0.7307
    SETDIJ:  cpu time      1.2495: real time      1.2546
    TRIAL :  cpu time     40.8032: real time     41.1301
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1164: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time     42.8962: real time     43.2348

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1154438E-03  (-0.1062409E-03)
 number of electron      15.0000000 magnetization       0.0000012
 augmentation part       -0.0038719 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.99456481
  -Hartree energ DENC   =      -667.84775838
  -exchange      EXHF   =        33.18184910
  -V(xc)+E(xc)   XCENC  =       -83.60684545
  PAW double counting   =    104339.77407169  -104238.81941800
  entropy T*S    EENTRO =        -0.00146362
  eigenvalues    EBANDS =       -34.41013883
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15375690 eV

  energy without entropy =      -14.15229328  energy(sigma->0) =      -14.15326903
  exchange ACFDT corr.  =        -0.00327762  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     38(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7257: real time      0.7311
    SETDIJ:  cpu time      1.2492: real time      1.2541
    TRIAL :  cpu time     40.9550: real time     41.2825
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1166: real time      0.1177
    --------------------------------------------
      LOOP:  cpu time     43.0481: real time     43.3872

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6865052E-04  (-0.4047981E-04)
 number of electron      15.0000000 magnetization       0.0000012
 augmentation part       -0.0038722 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.99456481
  -Hartree energ DENC   =      -667.84643191
  -exchange      EXHF   =        33.18183759
  -V(xc)+E(xc)   XCENC  =       -83.60685002
  PAW double counting   =    104339.15667168  -104238.20203786
  entropy T*S    EENTRO =        -0.00146248
  eigenvalues    EBANDS =       -34.41150047
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15382555 eV

  energy without entropy =      -14.15236307  energy(sigma->0) =      -14.15333806
  exchange ACFDT corr.  =        -0.00327595  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     38(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7240: real time      0.7294
    SETDIJ:  cpu time      1.2483: real time      1.2534
    TRIAL :  cpu time     40.9388: real time     41.2656
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1164: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time     43.0291: real time     43.3676

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2509567E-04  (-0.8864321E-04)
 number of electron      15.0000000 magnetization       0.0000012
 augmentation part       -0.0038727 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.99456481
  -Hartree energ DENC   =      -667.85639049
  -exchange      EXHF   =        33.18183410
  -V(xc)+E(xc)   XCENC  =       -83.60685051
  PAW double counting   =    104338.07213528  -104237.11748999
  entropy T*S    EENTRO =        -0.00146069
  eigenvalues    EBANDS =       -34.40152543
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15380045 eV

  energy without entropy =      -14.15233976  energy(sigma->0) =      -14.15331356
  exchange ACFDT corr.  =        -0.00327527  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     38(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7241: real time      0.7295
    SETDIJ:  cpu time      1.2474: real time      1.2525
    TRIAL :  cpu time     40.9648: real time     41.2923
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1167: real time      0.1179
    --------------------------------------------
      LOOP:  cpu time     43.0546: real time     43.3938

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2997910E-04  (-0.1188910E-05)
 number of electron      15.0000000 magnetization       0.0000011
 augmentation part       -0.0038734 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.99456481
  -Hartree energ DENC   =      -667.85933458
  -exchange      EXHF   =        33.18180861
  -V(xc)+E(xc)   XCENC  =       -83.60685852
  PAW double counting   =    104336.55403084  -104235.59938368
  entropy T*S    EENTRO =        -0.00145805
  eigenvalues    EBANDS =       -34.39858147
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15383043 eV

  energy without entropy =      -14.15237238  energy(sigma->0) =      -14.15334442
  exchange ACFDT corr.  =        -0.00327399  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     38(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7255: real time      0.7309
    SETDIJ:  cpu time      1.2435: real time      1.2487
    TRIAL :  cpu time     41.1152: real time     41.4439
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1169: real time      0.1180
    --------------------------------------------
      LOOP:  cpu time     43.2027: real time     43.5431

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1071981E-05  (-0.1558973E-04)
 number of electron      15.0000000 magnetization       0.0000011
 augmentation part       -0.0038741 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.99456481
  -Hartree energ DENC   =      -667.85334626
  -exchange      EXHF   =        33.18178005
  -V(xc)+E(xc)   XCENC  =       -83.60686976
  PAW double counting   =    104334.95790623  -104234.00325577
  entropy T*S    EENTRO =        -0.00145581
  eigenvalues    EBANDS =       -34.40453700
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15383150 eV

  energy without entropy =      -14.15237570  energy(sigma->0) =      -14.15334624
  exchange ACFDT corr.  =        -0.00327211  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     38(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7251: real time      0.7306
    SETDIJ:  cpu time      1.2335: real time      1.2386
    TRIAL :  cpu time     41.0187: real time     41.3478
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.7293: real time     41.0552
    CHARGE:  cpu time      0.1164: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time     83.8248: real time     84.4916

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3378955E-07  (-0.9470218E-05)
 number of electron      15.0000000 magnetization       0.0000010
 augmentation part       -0.0038746 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.99456481
  -Hartree energ DENC   =      -667.84828574
  -exchange      EXHF   =        33.18177632
  -V(xc)+E(xc)   XCENC  =       -83.60687552
  PAW double counting   =    104333.53304398  -104232.57839904
  entropy T*S    EENTRO =        -0.00145455
  eigenvalues    EBANDS =       -34.40957696
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15383147 eV

  energy without entropy =      -14.15237692  energy(sigma->0) =      -14.15334662
  exchange ACFDT corr.  =        -0.00327048  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9931


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7493       2 -69.8422       3 -69.5735       4 -69.8710       5 -69.7857
 
 
 
 E-fermi :   3.3742     XC(G=0):  -5.1357     alpha+bet : -8.9779

 Fermi energy:         3.3742149831

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7288      1.00000
      2      -9.9283      1.00000
      3      -8.5089      1.00000
      4      -6.6901      1.00000
      5      -4.3952      1.00000
      6      -1.5489      1.00000
      7       1.5030      1.00000
      8       4.5512     -0.00000
      9       5.3469     -0.00000
     10       7.8923     -0.00000
     11       7.9278     -0.00000
     12      11.8723      0.00000
     13      12.1336      0.00000
     14      16.2098      0.00000
     15      16.2185      0.00000
     16      16.2308      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8946      1.00000
      2      -9.0917      1.00000
      3      -7.6701      1.00000
      4      -5.8402      1.00000
      5      -3.5335      1.00000
      6      -0.7022      1.00000
      7       2.3522      1.00000
      8       5.2725     -0.00000
      9       6.0414     -0.00000
     10       8.4650     -0.00000
     11       8.5832     -0.00000
     12       9.8288      0.00000
     13      10.3379      0.00000
     14      11.4646      0.00000
     15      12.4738      0.00000
     16      12.7688      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8946      1.00000
      2      -9.0917      1.00000
      3      -7.6701      1.00000
      4      -5.8402      1.00000
      5      -3.5335      1.00000
      6      -0.7022      1.00000
      7       2.3522      1.00000
      8       5.2725     -0.00000
      9       6.0414     -0.00000
     10       8.4650     -0.00000
     11       8.5832     -0.00000
     12       9.8288      0.00000
     13      10.3379      0.00000
     14      11.4646      0.00000
     15      12.4738      0.00000
     16      12.7689      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8946      1.00000
      2      -9.0917      1.00000
      3      -7.6701      1.00000
      4      -5.8402      1.00000
      5      -3.5335      1.00000
      6      -0.7022      1.00000
      7       2.3522      1.00000
      8       5.2725     -0.00000
      9       6.0414     -0.00000
     10       8.4650     -0.00000
     11       8.5832     -0.00000
     12       9.8288      0.00000
     13      10.3379      0.00000
     14      11.4646      0.00000
     15      12.4738      0.00000
     16      12.7690      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3879      1.00000
      2      -6.5760      1.00000
      3      -5.1513      1.00000
      4      -3.2949      1.00000
      5      -0.9997      1.00000
      6       1.6553      1.00000
      7       2.6596      1.00000
      8       3.5935     -0.03255
      9       4.8453     -0.00000
     10       5.0639     -0.00000
     11       6.5985     -0.00000
     12       7.5851     -0.00000
     13       8.1499     -0.00000
     14       8.6448     -0.00000
     15      10.4901      0.00000
     16      10.7727      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3879      1.00000
      2      -6.5760      1.00000
      3      -5.1513      1.00000
      4      -3.2949      1.00000
      5      -0.9997      1.00000
      6       1.6553      1.00000
      7       2.6596      1.00000
      8       3.5935     -0.03255
      9       4.8453     -0.00000
     10       5.0639     -0.00000
     11       6.5985     -0.00000
     12       7.5851     -0.00000
     13       8.1499     -0.00000
     14       8.6449     -0.00000
     15      10.4901      0.00000
     16      10.7728      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3879      1.00000
      2      -6.5760      1.00000
      3      -5.1513      1.00000
      4      -3.2949      1.00000
      5      -0.9997      1.00000
      6       1.6553      1.00000
      7       2.6596      1.00000
      8       3.5935     -0.03255
      9       4.8453     -0.00000
     10       5.0639     -0.00000
     11       6.5985     -0.00000
     12       7.5851     -0.00000
     13       8.1499     -0.00000
     14       8.6448     -0.00000
     15      10.4901      0.00000
     16      10.7733      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.1996      1.00000
      2      -3.1935      1.00000
      3      -2.3877      1.00000
      4      -2.3589      1.00000
      5      -1.2029      1.00000
      6      -0.8159      1.00000
      7       0.7239      1.00000
      8       1.4449      1.00000
      9       3.2857      0.83637
     10       3.4421      0.23033
     11       5.7241     -0.00000
     12       6.0465     -0.00000
     13       8.2837     -0.00000
     14       8.8113     -0.00000
     15      10.4333      0.00000
     16      10.5621      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1996      1.00000
      2      -3.1935      1.00000
      3      -2.3877      1.00000
      4      -2.3589      1.00000
      5      -1.2029      1.00000
      6      -0.8159      1.00000
      7       0.7239      1.00000
      8       1.4449      1.00000
      9       3.2857      0.83636
     10       3.4421      0.23034
     11       5.7241     -0.00000
     12       6.0465     -0.00000
     13       8.2837     -0.00000
     14       8.8113     -0.00000
     15      10.4333      0.00000
     16      10.5621      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1996      1.00000
      2      -3.1935      1.00000
      3      -2.3877      1.00000
      4      -2.3589      1.00000
      5      -1.2029      1.00000
      6      -0.8159      1.00000
      7       0.7239      1.00000
      8       1.4449      1.00000
      9       3.2857      0.83636
     10       3.4421      0.23033
     11       5.7241     -0.00000
     12       6.0465     -0.00000
     13       8.2837     -0.00000
     14       8.8113     -0.00000
     15      10.4333      0.00000
     16      10.5621      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2239      1.00000
      2      -7.4163      1.00000
      3      -5.9916      1.00000
      4      -4.1401      1.00000
      5      -1.8272      1.00000
      6       0.9664      1.00000
      7       3.8897     -0.00081
      8       6.1044     -0.00000
      9       6.6147     -0.00000
     10       7.3125     -0.00000
     11       7.3426     -0.00000
     12       7.5282     -0.00000
     13       7.5519     -0.00000
     14       8.4541     -0.00000
     15       8.8224     -0.00000
     16      10.0436      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2239      1.00000
      2      -7.4163      1.00000
      3      -5.9916      1.00000
      4      -4.1401      1.00000
      5      -1.8272      1.00000
      6       0.9664      1.00000
      7       3.8897     -0.00081
      8       6.1044     -0.00000
      9       6.6147     -0.00000
     10       7.3125     -0.00000
     11       7.3426     -0.00000
     12       7.5282     -0.00000
     13       7.5519     -0.00000
     14       8.4541     -0.00000
     15       8.8224     -0.00000
     16      10.0378      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2239      1.00000
      2      -7.4163      1.00000
      3      -5.9916      1.00000
      4      -4.1401      1.00000
      5      -1.8272      1.00000
      6       0.9664      1.00000
      7       3.8897     -0.00081
      8       6.1044     -0.00000
      9       6.6147     -0.00000
     10       7.3125     -0.00000
     11       7.3426     -0.00000
     12       7.5282     -0.00000
     13       7.5519     -0.00000
     14       8.4541     -0.00000
     15       8.8224     -0.00000
     16      10.0347      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8671      1.00000
      2      -4.0533      1.00000
      3      -2.6420      1.00000
      4      -0.8124      1.00000
      5       0.1284      1.00000
      6       0.7717      1.00000
      7       1.6823      1.00000
      8       2.6231      1.00000
      9       4.1527     -0.00000
     10       4.3565     -0.00000
     11       5.0450     -0.00000
     12       5.7818     -0.00000
     13       6.5983     -0.00000
     14       7.3712     -0.00000
     15       7.4745     -0.00000
     16       8.8429      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8671      1.00000
      2      -4.0533      1.00000
      3      -2.6420      1.00000
      4      -0.8124      1.00000
      5       0.1284      1.00000
      6       0.7717      1.00000
      7       1.6823      1.00000
      8       2.6231      1.00000
      9       4.1527     -0.00000
     10       4.3565     -0.00000
     11       5.0450     -0.00000
     12       5.7818     -0.00000
     13       6.5983     -0.00000
     14       7.3712     -0.00000
     15       7.4745     -0.00000
     16       8.8429      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8671      1.00000
      2      -4.0533      1.00000
      3      -2.6420      1.00000
      4      -0.8124      1.00000
      5       0.1284      1.00000
      6       0.7717      1.00000
      7       1.6823      1.00000
      8       2.6231      1.00000
      9       4.1527     -0.00000
     10       4.3565     -0.00000
     11       5.0450     -0.00000
     12       5.7818     -0.00000
     13       6.5983     -0.00000
     14       7.3712     -0.00000
     15       7.4745     -0.00000
     16       8.8826      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8671      1.00000
      2      -4.0533      1.00000
      3      -2.6420      1.00000
      4      -0.8124      1.00000
      5       0.1284      1.00000
      6       0.7717      1.00000
      7       1.6823      1.00000
      8       2.6231      1.00000
      9       4.1527     -0.00000
     10       4.3565     -0.00000
     11       5.0450     -0.00000
     12       5.7818     -0.00000
     13       6.5983     -0.00000
     14       7.3712     -0.00000
     15       7.4745     -0.00000
     16       8.8398      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8671      1.00000
      2      -4.0533      1.00000
      3      -2.6420      1.00000
      4      -0.8124      1.00000
      5       0.1284      1.00000
      6       0.7717      1.00000
      7       1.6823      1.00000
      8       2.6231      1.00000
      9       4.1527     -0.00000
     10       4.3565     -0.00000
     11       5.0450     -0.00000
     12       5.7818     -0.00000
     13       6.5983     -0.00000
     14       7.3712     -0.00000
     15       7.4745     -0.00000
     16       8.8899      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8671      1.00000
      2      -4.0533      1.00000
      3      -2.6420      1.00000
      4      -0.8124      1.00000
      5       0.1284      1.00000
      6       0.7717      1.00000
      7       1.6823      1.00000
      8       2.6231      1.00000
      9       4.1527     -0.00000
     10       4.3565     -0.00000
     11       5.0450     -0.00000
     12       5.7818     -0.00000
     13       6.5983     -0.00000
     14       7.3712     -0.00000
     15       7.4745     -0.00000
     16       8.9190      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6604      1.00000
      2      -0.6598      1.00000
      3      -0.6384      1.00000
      4       0.0821      1.00000
      5       0.1250      1.00000
      6       0.1262      1.00000
      7       1.1845      1.00000
      8       1.1846      1.00000
      9       1.8420      1.00000
     10       2.7491      1.00005
     11       4.1591     -0.00000
     12       4.1691     -0.00000
     13       5.9098     -0.00000
     14       5.9213     -0.00000
     15       5.9395     -0.00000
     16       8.0661     -0.00000
 Fermi energy:         3.3742149831

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7288      1.00000
      2      -9.9283      1.00000
      3      -8.5089      1.00000
      4      -6.6901      1.00000
      5      -4.3952      1.00000
      6      -1.5489      1.00000
      7       1.5030      1.00000
      8       4.5512     -0.00000
      9       5.3469     -0.00000
     10       7.8923     -0.00000
     11       7.9278     -0.00000
     12      11.8723      0.00000
     13      12.1336      0.00000
     14      16.2098      0.00000
     15      16.2159      0.00000
     16      16.2309      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8946      1.00000
      2      -9.0917      1.00000
      3      -7.6701      1.00000
      4      -5.8402      1.00000
      5      -3.5335      1.00000
      6      -0.7022      1.00000
      7       2.3522      1.00000
      8       5.2725     -0.00000
      9       6.0414     -0.00000
     10       8.4650     -0.00000
     11       8.5832     -0.00000
     12       9.8289      0.00000
     13      10.3379      0.00000
     14      11.4646      0.00000
     15      12.4738      0.00000
     16      12.7691      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8946      1.00000
      2      -9.0917      1.00000
      3      -7.6701      1.00000
      4      -5.8402      1.00000
      5      -3.5335      1.00000
      6      -0.7022      1.00000
      7       2.3522      1.00000
      8       5.2725     -0.00000
      9       6.0414     -0.00000
     10       8.4650     -0.00000
     11       8.5832     -0.00000
     12       9.8288      0.00000
     13      10.3379      0.00000
     14      11.4646      0.00000
     15      12.4738      0.00000
     16      12.7689      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8946      1.00000
      2      -9.0917      1.00000
      3      -7.6701      1.00000
      4      -5.8402      1.00000
      5      -3.5335      1.00000
      6      -0.7022      1.00000
      7       2.3522      1.00000
      8       5.2725     -0.00000
      9       6.0414     -0.00000
     10       8.4650     -0.00000
     11       8.5832     -0.00000
     12       9.8288      0.00000
     13      10.3379      0.00000
     14      11.4646      0.00000
     15      12.4738      0.00000
     16      12.7689      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3879      1.00000
      2      -6.5760      1.00000
      3      -5.1513      1.00000
      4      -3.2949      1.00000
      5      -0.9997      1.00000
      6       1.6553      1.00000
      7       2.6596      1.00000
      8       3.5935     -0.03255
      9       4.8453     -0.00000
     10       5.0639     -0.00000
     11       6.5985     -0.00000
     12       7.5851     -0.00000
     13       8.1499     -0.00000
     14       8.6449     -0.00000
     15      10.4901      0.00000
     16      10.7730      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3879      1.00000
      2      -6.5760      1.00000
      3      -5.1513      1.00000
      4      -3.2949      1.00000
      5      -0.9997      1.00000
      6       1.6553      1.00000
      7       2.6596      1.00000
      8       3.5935     -0.03255
      9       4.8453     -0.00000
     10       5.0639     -0.00000
     11       6.5985     -0.00000
     12       7.5851     -0.00000
     13       8.1499     -0.00000
     14       8.6449     -0.00000
     15      10.4901      0.00000
     16      10.7728      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3879      1.00000
      2      -6.5760      1.00000
      3      -5.1513      1.00000
      4      -3.2949      1.00000
      5      -0.9997      1.00000
      6       1.6553      1.00000
      7       2.6596      1.00000
      8       3.5935     -0.03255
      9       4.8453     -0.00000
     10       5.0639     -0.00000
     11       6.5985     -0.00000
     12       7.5851     -0.00000
     13       8.1499     -0.00000
     14       8.6448     -0.00000
     15      10.4901      0.00000
     16      10.7728      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.1996      1.00000
      2      -3.1935      1.00000
      3      -2.3877      1.00000
      4      -2.3589      1.00000
      5      -1.2029      1.00000
      6      -0.8159      1.00000
      7       0.7239      1.00000
      8       1.4449      1.00000
      9       3.2857      0.83635
     10       3.4421      0.23033
     11       5.7241     -0.00000
     12       6.0465     -0.00000
     13       8.2837     -0.00000
     14       8.8113     -0.00000
     15      10.4333      0.00000
     16      10.5621      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1996      1.00000
      2      -3.1935      1.00000
      3      -2.3877      1.00000
      4      -2.3589      1.00000
      5      -1.2029      1.00000
      6      -0.8159      1.00000
      7       0.7239      1.00000
      8       1.4449      1.00000
      9       3.2857      0.83635
     10       3.4421      0.23034
     11       5.7241     -0.00000
     12       6.0465     -0.00000
     13       8.2837     -0.00000
     14       8.8113     -0.00000
     15      10.4333      0.00000
     16      10.5621      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1996      1.00000
      2      -3.1935      1.00000
      3      -2.3877      1.00000
      4      -2.3589      1.00000
      5      -1.2029      1.00000
      6      -0.8159      1.00000
      7       0.7239      1.00000
      8       1.4449      1.00000
      9       3.2857      0.83635
     10       3.4421      0.23034
     11       5.7241     -0.00000
     12       6.0465     -0.00000
     13       8.2837     -0.00000
     14       8.8113     -0.00000
     15      10.4333      0.00000
     16      10.5621      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2239      1.00000
      2      -7.4163      1.00000
      3      -5.9916      1.00000
      4      -4.1401      1.00000
      5      -1.8272      1.00000
      6       0.9664      1.00000
      7       3.8897     -0.00081
      8       6.1044     -0.00000
      9       6.6147     -0.00000
     10       7.3125     -0.00000
     11       7.3426     -0.00000
     12       7.5282     -0.00000
     13       7.5519     -0.00000
     14       8.4541     -0.00000
     15       8.8224     -0.00000
     16      10.0221      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2239      1.00000
      2      -7.4163      1.00000
      3      -5.9916      1.00000
      4      -4.1401      1.00000
      5      -1.8272      1.00000
      6       0.9664      1.00000
      7       3.8897     -0.00081
      8       6.1044     -0.00000
      9       6.6147     -0.00000
     10       7.3125     -0.00000
     11       7.3426     -0.00000
     12       7.5282     -0.00000
     13       7.5519     -0.00000
     14       8.4541     -0.00000
     15       8.8224     -0.00000
     16      10.0214      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2239      1.00000
      2      -7.4163      1.00000
      3      -5.9916      1.00000
      4      -4.1401      1.00000
      5      -1.8272      1.00000
      6       0.9664      1.00000
      7       3.8897     -0.00081
      8       6.1044     -0.00000
      9       6.6147     -0.00000
     10       7.3125     -0.00000
     11       7.3426     -0.00000
     12       7.5282     -0.00000
     13       7.5519     -0.00000
     14       8.4541     -0.00000
     15       8.8224     -0.00000
     16      10.0353      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8671      1.00000
      2      -4.0533      1.00000
      3      -2.6420      1.00000
      4      -0.8124      1.00000
      5       0.1284      1.00000
      6       0.7717      1.00000
      7       1.6823      1.00000
      8       2.6231      1.00000
      9       4.1527     -0.00000
     10       4.3565     -0.00000
     11       5.0450     -0.00000
     12       5.7818     -0.00000
     13       6.5983     -0.00000
     14       7.3712     -0.00000
     15       7.4745     -0.00000
     16       8.8413      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8671      1.00000
      2      -4.0533      1.00000
      3      -2.6420      1.00000
      4      -0.8124      1.00000
      5       0.1284      1.00000
      6       0.7717      1.00000
      7       1.6823      1.00000
      8       2.6231      1.00000
      9       4.1527     -0.00000
     10       4.3565     -0.00000
     11       5.0450     -0.00000
     12       5.7818     -0.00000
     13       6.5983     -0.00000
     14       7.3712     -0.00000
     15       7.4745     -0.00000
     16       8.8396      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8671      1.00000
      2      -4.0533      1.00000
      3      -2.6420      1.00000
      4      -0.8124      1.00000
      5       0.1284      1.00000
      6       0.7717      1.00000
      7       1.6823      1.00000
      8       2.6231      1.00000
      9       4.1527     -0.00000
     10       4.3565     -0.00000
     11       5.0450     -0.00000
     12       5.7818     -0.00000
     13       6.5983     -0.00000
     14       7.3712     -0.00000
     15       7.4745     -0.00000
     16       8.8416      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8671      1.00000
      2      -4.0533      1.00000
      3      -2.6420      1.00000
      4      -0.8124      1.00000
      5       0.1284      1.00000
      6       0.7717      1.00000
      7       1.6823      1.00000
      8       2.6231      1.00000
      9       4.1527     -0.00000
     10       4.3565     -0.00000
     11       5.0450     -0.00000
     12       5.7818     -0.00000
     13       6.5983     -0.00000
     14       7.3712     -0.00000
     15       7.4745     -0.00000
     16       8.8478      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8671      1.00000
      2      -4.0533      1.00000
      3      -2.6420      1.00000
      4      -0.8124      1.00000
      5       0.1284      1.00000
      6       0.7717      1.00000
      7       1.6823      1.00000
      8       2.6231      1.00000
      9       4.1527     -0.00000
     10       4.3565     -0.00000
     11       5.0450     -0.00000
     12       5.7818     -0.00000
     13       6.5983     -0.00000
     14       7.3712     -0.00000
     15       7.4745     -0.00000
     16       8.8401      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8671      1.00000
      2      -4.0533      1.00000
      3      -2.6420      1.00000
      4      -0.8124      1.00000
      5       0.1284      1.00000
      6       0.7717      1.00000
      7       1.6823      1.00000
      8       2.6231      1.00000
      9       4.1527     -0.00000
     10       4.3565     -0.00000
     11       5.0450     -0.00000
     12       5.7818     -0.00000
     13       6.5983     -0.00000
     14       7.3712     -0.00000
     15       7.4745     -0.00000
     16       8.8449      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6604      1.00000
      2      -0.6598      1.00000
      3      -0.6384      1.00000
      4       0.0821      1.00000
      5       0.1250      1.00000
      6       0.1262      1.00000
      7       1.1845      1.00000
      8       1.1846      1.00000
      9       1.8420      1.00000
     10       2.7491      1.00005
     11       4.1591     -0.00000
     12       4.1691     -0.00000
     13       5.9098     -0.00000
     14       5.9213     -0.00000
     15       5.9395     -0.00000
     16       8.0649     -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   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.766   0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000   0.000  15.758
 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   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.469   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469   0.000  -0.000  15.766   0.000
  0.000   0.000   0.000   0.000   5.466   0.000   0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
117.557 -62.776  -0.000  -0.195   0.000   0.000  -0.004  -0.000
-62.776  33.524   0.000   0.095  -0.000  -0.000   0.004   0.000
 -0.000   0.000   2.089   0.000   0.000  -0.324  -0.000  -0.000
 -0.195   0.095   0.000   1.619  -0.000  -0.000  -0.249   0.000
  0.000  -0.000   0.000  -0.000   2.089   0.000   0.000  -0.324
  0.000  -0.000  -0.324  -0.000   0.000   0.050   0.000  -0.000
 -0.004   0.004  -0.000  -0.249   0.000   0.000   0.038  -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     33.3432: real time     33.5764
    FORNL :  cpu time      0.3807: real time      0.3854
    FORCOR:  cpu time      1.9653: real time      1.9760
    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
 -----------------------------------------------------------------------------------------------
   0.730E-05 0.661E-06 0.178E+03   0.419E-13 0.249E-13 -.177E+03   -.767E-05 -.752E-06 -.101E+01
   -.635E-05 -.195E-05 0.877E+02   -.686E-14 -.178E-14 -.885E+02   0.698E-05 0.158E-05 0.840E+00
   0.257E-05 0.408E-05 -.270E+00   -.121E-12 -.679E-13 0.248E+00   -.207E-05 -.458E-05 0.311E-01
   -.102E-05 -.424E-05 -.878E+02   0.120E-12 0.708E-13 0.886E+02   -.143E-05 0.603E-05 -.843E+00
   -.527E-05 0.666E-05 -.178E+03   -.433E-13 -.228E-13 0.177E+03   0.489E-05 -.743E-05 0.986E+00
 -----------------------------------------------------------------------------------------------
   -.144E-05 0.626E-05 -.180E-02   -.971E-14 0.313E-14 0.000E+00   0.714E-06 -.515E-05 0.733E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001      0.000000     -0.024474
      0.00000      0.00000      2.36254         0.000001     -0.000000      0.002548
      1.42873      0.82488      4.73972         0.000001     -0.000001      0.006654
      2.85746      1.64976      7.12378        -0.000002      0.000002      0.008125
      0.00000      0.00000      9.49451        -0.000000     -0.000001      0.007146
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000001      0.006158


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.15383147 eV

  energy  without entropy=      -14.15237692  energy(sigma->0) =      -14.15334662
 
 d Force =-0.5829097E-05[-0.102E-04,-0.142E-05]  d Energy =-0.6268092E-05 0.439E-06
 d Force =-0.2629780E+00[-0.263E+00,-0.263E+00]  d Ewald  =-0.2629780E+00 0.397E-09


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


    POTLOK:  cpu time      1.9663: real time      1.9768


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.810E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.1307
 eigenvalue spectrum of G is  2.1307


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


    WAVPRE:  cpu time      0.0061: real time      0.0617
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0342: real time      0.0343
    POTLOK:  cpu time      1.9664: real time      1.9771
    EDDIAG:  cpu time     40.7292: real time     41.0527
    CHARGE:  cpu time      0.1162: real time      0.1173
 writing wavefunctions
     LOOP+:  cpu time    551.9878: real time    556.4694


--------------------------------------- Iteration     39(   1)  ---------------------------------------


    POTLOK:  cpu time      0.7248: real time      0.7302
    SETDIJ:  cpu time      1.2487: real time      1.2536
    TRIAL :  cpu time     40.7809: real time     41.1083
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1162: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time     42.8750: real time     43.2145

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4875183E-05  (-0.5028478E-04)
 number of electron      15.0000000 magnetization       0.0000005
 augmentation part       -0.0038761 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.95995432
  -Hartree energ DENC   =      -667.85782638
  -exchange      EXHF   =        33.18181692
  -V(xc)+E(xc)   XCENC  =       -83.60685585
  PAW double counting   =    104331.88361265  -104230.92894180
  entropy T*S    EENTRO =        -0.00144545
  eigenvalues    EBANDS =       -34.36551984
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15382663 eV

  energy without entropy =      -14.15238118  energy(sigma->0) =      -14.15334481
  exchange ACFDT corr.  =        -0.00326682  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     39(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7246: real time      0.7300
    SETDIJ:  cpu time      1.2479: real time      1.2530
    TRIAL :  cpu time     41.0272: real time     41.3533
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1174: real time      0.1185
    --------------------------------------------
      LOOP:  cpu time     43.1195: real time     43.4571

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4432513E-07  (-0.2933584E-04)
 number of electron      15.0000000 magnetization       0.0000005
 augmentation part       -0.0038763 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.95995432
  -Hartree energ DENC   =      -667.81774819
  -exchange      EXHF   =        33.18169406
  -V(xc)+E(xc)   XCENC  =       -83.60690342
  PAW double counting   =    104331.06883612  -104230.11415965
  entropy T*S    EENTRO =        -0.00144260
  eigenvalues    EBANDS =       -34.40543871
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15382667 eV

  energy without entropy =      -14.15238407  energy(sigma->0) =      -14.15334581
  exchange ACFDT corr.  =        -0.00326293  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     39(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7247: real time      0.7301
    SETDIJ:  cpu time      1.2481: real time      1.2533
    TRIAL :  cpu time     40.9714: real time     41.2993
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1164: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time     43.0623: real time     43.4020

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1366407E-04  (-0.3330907E-06)
 number of electron      15.0000000 magnetization       0.0000004
 augmentation part       -0.0038767 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.95995432
  -Hartree energ DENC   =      -667.79956588
  -exchange      EXHF   =        33.18162711
  -V(xc)+E(xc)   XCENC  =       -83.60693009
  PAW double counting   =    104330.36380998  -104229.40913558
  entropy T*S    EENTRO =        -0.00144361
  eigenvalues    EBANDS =       -34.42354185
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15384034 eV

  energy without entropy =      -14.15239672  energy(sigma->0) =      -14.15335913
  exchange ACFDT corr.  =        -0.00326094  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     39(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7246: real time      0.7299
    SETDIJ:  cpu time      1.2495: real time      1.2547
    TRIAL :  cpu time     40.7975: real time     41.1222
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1162: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time     42.8896: real time     43.2258

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2032903E-05  (-0.1036345E-04)
 number of electron      15.0000000 magnetization       0.0000004
 augmentation part       -0.0038771 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.95995432
  -Hartree energ DENC   =      -667.81154724
  -exchange      EXHF   =        33.18163914
  -V(xc)+E(xc)   XCENC  =       -83.60692507
  PAW double counting   =    104329.86453434  -104228.90986635
  entropy T*S    EENTRO =        -0.00144492
  eigenvalues    EBANDS =       -34.41156808
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15383830 eV

  energy without entropy =      -14.15239339  energy(sigma->0) =      -14.15335667
  exchange ACFDT corr.  =        -0.00326169  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     39(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7252: real time      0.7305
    SETDIJ:  cpu time      1.2473: real time      1.2526
    TRIAL :  cpu time     41.0065: real time     41.3339
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.4245: real time     40.7447
    CHARGE:  cpu time      0.1160: real time      0.1171
    --------------------------------------------
      LOOP:  cpu time     83.5214: real time     84.1806

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2005952E-05  (-0.2110910E-05)
 number of electron      15.0000000 magnetization       0.0000003
 augmentation part       -0.0038775 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.95995432
  -Hartree energ DENC   =      -667.82532566
  -exchange      EXHF   =        33.18166584
  -V(xc)+E(xc)   XCENC  =       -83.60691458
  PAW double counting   =    104329.31695715  -104228.36229013
  entropy T*S    EENTRO =        -0.00144439
  eigenvalues    EBANDS =       -34.39782540
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15384031 eV

  energy without entropy =      -14.15239592  energy(sigma->0) =      -14.15335885
  exchange ACFDT corr.  =        -0.00326261  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0367


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7720       2 -69.8582       3 -69.5714       4 -69.8523       5 -69.7640
 
 
 
 E-fermi :   3.3743     XC(G=0):  -5.1357     alpha+bet : -8.9779

 Fermi energy:         3.3742536075

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7275      1.00000
      2      -9.9274      1.00000
      3      -8.5082      1.00000
      4      -6.6894      1.00000
      5      -4.3948      1.00000
      6      -1.5484      1.00000
      7       1.5033      1.00000
      8       4.5510     -0.00000
      9       5.3459     -0.00000
     10       7.8918     -0.00000
     11       7.9274     -0.00000
     12      11.8721      0.00000
     13      12.1334      0.00000
     14      16.2104      0.00000
     15      16.2191      0.00000
     16      16.2323      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8932      1.00000
      2      -9.0908      1.00000
      3      -7.6695      1.00000
      4      -5.8395      1.00000
      5      -3.5331      1.00000
      6      -0.7017      1.00000
      7       2.3525      1.00000
      8       5.2724     -0.00000
      9       6.0403     -0.00000
     10       8.4647     -0.00000
     11       8.5827     -0.00000
     12       9.8299      0.00000
     13      10.3389      0.00000
     14      11.4652      0.00000
     15      12.4737      0.00000
     16      12.7689      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8932      1.00000
      2      -9.0908      1.00000
      3      -7.6695      1.00000
      4      -5.8395      1.00000
      5      -3.5331      1.00000
      6      -0.7017      1.00000
      7       2.3525      1.00000
      8       5.2724     -0.00000
      9       6.0403     -0.00000
     10       8.4647     -0.00000
     11       8.5827     -0.00000
     12       9.8299      0.00000
     13      10.3389      0.00000
     14      11.4652      0.00000
     15      12.4737      0.00000
     16      12.7690      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8932      1.00000
      2      -9.0908      1.00000
      3      -7.6695      1.00000
      4      -5.8395      1.00000
      5      -3.5331      1.00000
      6      -0.7017      1.00000
      7       2.3525      1.00000
      8       5.2724     -0.00000
      9       6.0403     -0.00000
     10       8.4647     -0.00000
     11       8.5827     -0.00000
     12       9.8299      0.00000
     13      10.3389      0.00000
     14      11.4652      0.00000
     15      12.4737      0.00000
     16      12.7691      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3866      1.00000
      2      -6.5751      1.00000
      3      -5.1507      1.00000
      4      -3.2942      1.00000
      5      -0.9993      1.00000
      6       1.6559      1.00000
      7       2.6606      1.00000
      8       3.5943     -0.03256
      9       4.8456     -0.00000
     10       5.0646     -0.00000
     11       6.5992     -0.00000
     12       7.5850     -0.00000
     13       8.1489     -0.00000
     14       8.6452     -0.00000
     15      10.4898      0.00000
     16      10.7724      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3866      1.00000
      2      -6.5751      1.00000
      3      -5.1507      1.00000
      4      -3.2942      1.00000
      5      -0.9993      1.00000
      6       1.6559      1.00000
      7       2.6606      1.00000
      8       3.5943     -0.03256
      9       4.8456     -0.00000
     10       5.0646     -0.00000
     11       6.5992     -0.00000
     12       7.5850     -0.00000
     13       8.1489     -0.00000
     14       8.6452     -0.00000
     15      10.4898      0.00000
     16      10.7725      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3866      1.00000
      2      -6.5751      1.00000
      3      -5.1507      1.00000
      4      -3.2942      1.00000
      5      -0.9993      1.00000
      6       1.6559      1.00000
      7       2.6606      1.00000
      8       3.5943     -0.03256
      9       4.8456     -0.00000
     10       5.0646     -0.00000
     11       6.5992     -0.00000
     12       7.5850     -0.00000
     13       8.1489     -0.00000
     14       8.6452     -0.00000
     15      10.4898      0.00000
     16      10.7730      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.1985      1.00000
      2      -3.1920      1.00000
      3      -2.3869      1.00000
      4      -2.3579      1.00000
      5      -1.2022      1.00000
      6      -0.8153      1.00000
      7       0.7245      1.00000
      8       1.4456      1.00000
      9       3.2859      0.83674
     10       3.4427      0.22998
     11       5.7245     -0.00000
     12       6.0470     -0.00000
     13       8.2840     -0.00000
     14       8.8117     -0.00000
     15      10.4345      0.00000
     16      10.5624      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1985      1.00000
      2      -3.1920      1.00000
      3      -2.3869      1.00000
      4      -2.3579      1.00000
      5      -1.2022      1.00000
      6      -0.8153      1.00000
      7       0.7245      1.00000
      8       1.4456      1.00000
      9       3.2859      0.83673
     10       3.4427      0.22998
     11       5.7245     -0.00000
     12       6.0470     -0.00000
     13       8.2840     -0.00000
     14       8.8117     -0.00000
     15      10.4345      0.00000
     16      10.5624      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1985      1.00000
      2      -3.1920      1.00000
      3      -2.3869      1.00000
      4      -2.3579      1.00000
      5      -1.2022      1.00000
      6      -0.8153      1.00000
      7       0.7245      1.00000
      8       1.4456      1.00000
      9       3.2859      0.83673
     10       3.4427      0.22998
     11       5.7245     -0.00000
     12       6.0470     -0.00000
     13       8.2840     -0.00000
     14       8.8117     -0.00000
     15      10.4345      0.00000
     16      10.5624      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2226      1.00000
      2      -7.4154      1.00000
      3      -5.9910      1.00000
      4      -4.1394      1.00000
      5      -1.8268      1.00000
      6       0.9668      1.00000
      7       3.8900     -0.00081
      8       6.1050     -0.00000
      9       6.6154     -0.00000
     10       7.3130     -0.00000
     11       7.3436     -0.00000
     12       7.5290     -0.00000
     13       7.5513     -0.00000
     14       8.4548     -0.00000
     15       8.8231     -0.00000
     16      10.0428      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2226      1.00000
      2      -7.4154      1.00000
      3      -5.9910      1.00000
      4      -4.1394      1.00000
      5      -1.8268      1.00000
      6       0.9668      1.00000
      7       3.8900     -0.00081
      8       6.1050     -0.00000
      9       6.6154     -0.00000
     10       7.3130     -0.00000
     11       7.3436     -0.00000
     12       7.5290     -0.00000
     13       7.5513     -0.00000
     14       8.4548     -0.00000
     15       8.8231     -0.00000
     16      10.0370      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2226      1.00000
      2      -7.4154      1.00000
      3      -5.9910      1.00000
      4      -4.1394      1.00000
      5      -1.8268      1.00000
      6       0.9668      1.00000
      7       3.8900     -0.00081
      8       6.1050     -0.00000
      9       6.6154     -0.00000
     10       7.3130     -0.00000
     11       7.3436     -0.00000
     12       7.5290     -0.00000
     13       7.5513     -0.00000
     14       8.4548     -0.00000
     15       8.8231     -0.00000
     16      10.0338      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8658      1.00000
      2      -4.0524      1.00000
      3      -2.6413      1.00000
      4      -0.8117      1.00000
      5       0.1297      1.00000
      6       0.7725      1.00000
      7       1.6827      1.00000
      8       2.6237      1.00000
      9       4.1531     -0.00000
     10       4.3574     -0.00000
     11       5.0462     -0.00000
     12       5.7825     -0.00000
     13       6.5985     -0.00000
     14       7.3715     -0.00000
     15       7.4753     -0.00000
     16       8.8432      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8658      1.00000
      2      -4.0524      1.00000
      3      -2.6413      1.00000
      4      -0.8117      1.00000
      5       0.1297      1.00000
      6       0.7725      1.00000
      7       1.6827      1.00000
      8       2.6237      1.00000
      9       4.1531     -0.00000
     10       4.3574     -0.00000
     11       5.0462     -0.00000
     12       5.7825     -0.00000
     13       6.5985     -0.00000
     14       7.3715     -0.00000
     15       7.4753     -0.00000
     16       8.8431      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8658      1.00000
      2      -4.0524      1.00000
      3      -2.6413      1.00000
      4      -0.8117      1.00000
      5       0.1297      1.00000
      6       0.7725      1.00000
      7       1.6827      1.00000
      8       2.6237      1.00000
      9       4.1531     -0.00000
     10       4.3574     -0.00000
     11       5.0462     -0.00000
     12       5.7825     -0.00000
     13       6.5985     -0.00000
     14       7.3715     -0.00000
     15       7.4753     -0.00000
     16       8.8812      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8658      1.00000
      2      -4.0524      1.00000
      3      -2.6413      1.00000
      4      -0.8117      1.00000
      5       0.1297      1.00000
      6       0.7725      1.00000
      7       1.6827      1.00000
      8       2.6237      1.00000
      9       4.1531     -0.00000
     10       4.3574     -0.00000
     11       5.0462     -0.00000
     12       5.7825     -0.00000
     13       6.5985     -0.00000
     14       7.3715     -0.00000
     15       7.4753     -0.00000
     16       8.8403      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8658      1.00000
      2      -4.0524      1.00000
      3      -2.6413      1.00000
      4      -0.8117      1.00000
      5       0.1297      1.00000
      6       0.7725      1.00000
      7       1.6827      1.00000
      8       2.6237      1.00000
      9       4.1531     -0.00000
     10       4.3574     -0.00000
     11       5.0462     -0.00000
     12       5.7825     -0.00000
     13       6.5985     -0.00000
     14       7.3715     -0.00000
     15       7.4753     -0.00000
     16       8.8905      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8658      1.00000
      2      -4.0524      1.00000
      3      -2.6413      1.00000
      4      -0.8117      1.00000
      5       0.1297      1.00000
      6       0.7725      1.00000
      7       1.6827      1.00000
      8       2.6237      1.00000
      9       4.1531     -0.00000
     10       4.3574     -0.00000
     11       5.0462     -0.00000
     12       5.7825     -0.00000
     13       6.5985     -0.00000
     14       7.3715     -0.00000
     15       7.4753     -0.00000
     16       8.9198      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6611      1.00000
      2      -0.6566      1.00000
      3      -0.6371      1.00000
      4       0.0834      1.00000
      5       0.1233      1.00000
      6       0.1294      1.00000
      7       1.1810      1.00000
      8       1.1898      1.00000
      9       1.8422      1.00000
     10       2.7496      1.00005
     11       4.1617     -0.00000
     12       4.1679     -0.00000
     13       5.9117     -0.00000
     14       5.9198     -0.00000
     15       5.9403     -0.00000
     16       8.0666     -0.00000
 Fermi energy:         3.3742536075

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7275      1.00000
      2      -9.9274      1.00000
      3      -8.5082      1.00000
      4      -6.6894      1.00000
      5      -4.3948      1.00000
      6      -1.5484      1.00000
      7       1.5033      1.00000
      8       4.5510     -0.00000
      9       5.3459     -0.00000
     10       7.8918     -0.00000
     11       7.9274     -0.00000
     12      11.8721      0.00000
     13      12.1334      0.00000
     14      16.2104      0.00000
     15      16.2166      0.00000
     16      16.2324      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8932      1.00000
      2      -9.0908      1.00000
      3      -7.6695      1.00000
      4      -5.8395      1.00000
      5      -3.5331      1.00000
      6      -0.7017      1.00000
      7       2.3525      1.00000
      8       5.2724     -0.00000
      9       6.0403     -0.00000
     10       8.4647     -0.00000
     11       8.5828     -0.00000
     12       9.8299      0.00000
     13      10.3389      0.00000
     14      11.4652      0.00000
     15      12.4737      0.00000
     16      12.7692      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8932      1.00000
      2      -9.0908      1.00000
      3      -7.6695      1.00000
      4      -5.8395      1.00000
      5      -3.5331      1.00000
      6      -0.7017      1.00000
      7       2.3525      1.00000
      8       5.2724     -0.00000
      9       6.0403     -0.00000
     10       8.4647     -0.00000
     11       8.5828     -0.00000
     12       9.8299      0.00000
     13      10.3389      0.00000
     14      11.4652      0.00000
     15      12.4737      0.00000
     16      12.7690      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8932      1.00000
      2      -9.0908      1.00000
      3      -7.6695      1.00000
      4      -5.8395      1.00000
      5      -3.5331      1.00000
      6      -0.7017      1.00000
      7       2.3525      1.00000
      8       5.2724     -0.00000
      9       6.0403     -0.00000
     10       8.4647     -0.00000
     11       8.5828     -0.00000
     12       9.8299      0.00000
     13      10.3389      0.00000
     14      11.4652      0.00000
     15      12.4737      0.00000
     16      12.7690      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3866      1.00000
      2      -6.5751      1.00000
      3      -5.1507      1.00000
      4      -3.2942      1.00000
      5      -0.9993      1.00000
      6       1.6559      1.00000
      7       2.6606      1.00000
      8       3.5943     -0.03256
      9       4.8456     -0.00000
     10       5.0646     -0.00000
     11       6.5992     -0.00000
     12       7.5850     -0.00000
     13       8.1489     -0.00000
     14       8.6452     -0.00000
     15      10.4898      0.00000
     16      10.7727      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3866      1.00000
      2      -6.5751      1.00000
      3      -5.1507      1.00000
      4      -3.2942      1.00000
      5      -0.9993      1.00000
      6       1.6559      1.00000
      7       2.6606      1.00000
      8       3.5943     -0.03256
      9       4.8456     -0.00000
     10       5.0646     -0.00000
     11       6.5992     -0.00000
     12       7.5850     -0.00000
     13       8.1489     -0.00000
     14       8.6452     -0.00000
     15      10.4898      0.00000
     16      10.7725      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3866      1.00000
      2      -6.5751      1.00000
      3      -5.1507      1.00000
      4      -3.2942      1.00000
      5      -0.9993      1.00000
      6       1.6559      1.00000
      7       2.6606      1.00000
      8       3.5943     -0.03256
      9       4.8456     -0.00000
     10       5.0646     -0.00000
     11       6.5992     -0.00000
     12       7.5850     -0.00000
     13       8.1489     -0.00000
     14       8.6452     -0.00000
     15      10.4898      0.00000
     16      10.7725      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.1985      1.00000
      2      -3.1920      1.00000
      3      -2.3869      1.00000
      4      -2.3579      1.00000
      5      -1.2022      1.00000
      6      -0.8153      1.00000
      7       0.7245      1.00000
      8       1.4456      1.00000
      9       3.2859      0.83672
     10       3.4427      0.22998
     11       5.7245     -0.00000
     12       6.0470     -0.00000
     13       8.2840     -0.00000
     14       8.8117     -0.00000
     15      10.4345      0.00000
     16      10.5624      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1985      1.00000
      2      -3.1920      1.00000
      3      -2.3869      1.00000
      4      -2.3579      1.00000
      5      -1.2022      1.00000
      6      -0.8153      1.00000
      7       0.7245      1.00000
      8       1.4456      1.00000
      9       3.2859      0.83672
     10       3.4427      0.22999
     11       5.7245     -0.00000
     12       6.0470     -0.00000
     13       8.2840     -0.00000
     14       8.8117     -0.00000
     15      10.4345      0.00000
     16      10.5624      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1985      1.00000
      2      -3.1920      1.00000
      3      -2.3869      1.00000
      4      -2.3579      1.00000
      5      -1.2022      1.00000
      6      -0.8153      1.00000
      7       0.7245      1.00000
      8       1.4456      1.00000
      9       3.2859      0.83672
     10       3.4427      0.22998
     11       5.7245     -0.00000
     12       6.0470     -0.00000
     13       8.2840     -0.00000
     14       8.8117     -0.00000
     15      10.4345      0.00000
     16      10.5624      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2226      1.00000
      2      -7.4154      1.00000
      3      -5.9910      1.00000
      4      -4.1394      1.00000
      5      -1.8268      1.00000
      6       0.9668      1.00000
      7       3.8900     -0.00081
      8       6.1050     -0.00000
      9       6.6154     -0.00000
     10       7.3130     -0.00000
     11       7.3436     -0.00000
     12       7.5290     -0.00000
     13       7.5513     -0.00000
     14       8.4548     -0.00000
     15       8.8231     -0.00000
     16      10.0224      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2226      1.00000
      2      -7.4154      1.00000
      3      -5.9910      1.00000
      4      -4.1394      1.00000
      5      -1.8268      1.00000
      6       0.9668      1.00000
      7       3.8900     -0.00081
      8       6.1050     -0.00000
      9       6.6154     -0.00000
     10       7.3130     -0.00000
     11       7.3436     -0.00000
     12       7.5290     -0.00000
     13       7.5513     -0.00000
     14       8.4548     -0.00000
     15       8.8231     -0.00000
     16      10.0214      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2226      1.00000
      2      -7.4154      1.00000
      3      -5.9910      1.00000
      4      -4.1394      1.00000
      5      -1.8268      1.00000
      6       0.9668      1.00000
      7       3.8900     -0.00081
      8       6.1050     -0.00000
      9       6.6154     -0.00000
     10       7.3130     -0.00000
     11       7.3436     -0.00000
     12       7.5290     -0.00000
     13       7.5513     -0.00000
     14       8.4548     -0.00000
     15       8.8231     -0.00000
     16      10.0354      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8658      1.00000
      2      -4.0524      1.00000
      3      -2.6413      1.00000
      4      -0.8117      1.00000
      5       0.1297      1.00000
      6       0.7725      1.00000
      7       1.6827      1.00000
      8       2.6237      1.00000
      9       4.1531     -0.00000
     10       4.3574     -0.00000
     11       5.0462     -0.00000
     12       5.7825     -0.00000
     13       6.5985     -0.00000
     14       7.3715     -0.00000
     15       7.4753     -0.00000
     16       8.8421      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8658      1.00000
      2      -4.0524      1.00000
      3      -2.6413      1.00000
      4      -0.8117      1.00000
      5       0.1297      1.00000
      6       0.7725      1.00000
      7       1.6827      1.00000
      8       2.6237      1.00000
      9       4.1531     -0.00000
     10       4.3574     -0.00000
     11       5.0462     -0.00000
     12       5.7825     -0.00000
     13       6.5985     -0.00000
     14       7.3715     -0.00000
     15       7.4753     -0.00000
     16       8.8403      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8658      1.00000
      2      -4.0524      1.00000
      3      -2.6413      1.00000
      4      -0.8117      1.00000
      5       0.1297      1.00000
      6       0.7725      1.00000
      7       1.6827      1.00000
      8       2.6237      1.00000
      9       4.1531     -0.00000
     10       4.3574     -0.00000
     11       5.0462     -0.00000
     12       5.7825     -0.00000
     13       6.5985     -0.00000
     14       7.3715     -0.00000
     15       7.4753     -0.00000
     16       8.8420      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8658      1.00000
      2      -4.0524      1.00000
      3      -2.6413      1.00000
      4      -0.8117      1.00000
      5       0.1297      1.00000
      6       0.7725      1.00000
      7       1.6827      1.00000
      8       2.6237      1.00000
      9       4.1531     -0.00000
     10       4.3574     -0.00000
     11       5.0462     -0.00000
     12       5.7825     -0.00000
     13       6.5985     -0.00000
     14       7.3715     -0.00000
     15       7.4753     -0.00000
     16       8.8486      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8658      1.00000
      2      -4.0524      1.00000
      3      -2.6413      1.00000
      4      -0.8117      1.00000
      5       0.1297      1.00000
      6       0.7725      1.00000
      7       1.6827      1.00000
      8       2.6237      1.00000
      9       4.1531     -0.00000
     10       4.3574     -0.00000
     11       5.0462     -0.00000
     12       5.7825     -0.00000
     13       6.5985     -0.00000
     14       7.3715     -0.00000
     15       7.4753     -0.00000
     16       8.8405      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8658      1.00000
      2      -4.0524      1.00000
      3      -2.6413      1.00000
      4      -0.8117      1.00000
      5       0.1297      1.00000
      6       0.7725      1.00000
      7       1.6827      1.00000
      8       2.6237      1.00000
      9       4.1531     -0.00000
     10       4.3574     -0.00000
     11       5.0462     -0.00000
     12       5.7825     -0.00000
     13       6.5985     -0.00000
     14       7.3715     -0.00000
     15       7.4753     -0.00000
     16       8.8450      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6611      1.00000
      2      -0.6566      1.00000
      3      -0.6371      1.00000
      4       0.0834      1.00000
      5       0.1233      1.00000
      6       0.1294      1.00000
      7       1.1810      1.00000
      8       1.1898      1.00000
      9       1.8422      1.00000
     10       2.7496      1.00005
     11       4.1617     -0.00000
     12       4.1679     -0.00000
     13       5.9117     -0.00000
     14       5.9198     -0.00000
     15       5.9403     -0.00000
     16       8.0656     -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   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469   0.000  -0.000  15.766   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.758
 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   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.469   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469   0.000  -0.000  15.766   0.000
  0.000   0.000   0.000   0.000   5.466   0.000   0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
117.554 -62.775  -0.000  -0.195   0.000   0.000  -0.004  -0.000
-62.775  33.523   0.000   0.095  -0.000  -0.000   0.004   0.000
 -0.000   0.000   2.089   0.000  -0.000  -0.324  -0.000   0.000
 -0.195   0.095   0.000   1.619  -0.000  -0.000  -0.249   0.000
  0.000  -0.000  -0.000  -0.000   2.089   0.000   0.000  -0.324
  0.000  -0.000  -0.324  -0.000   0.000   0.050   0.000  -0.000
 -0.004   0.004  -0.000  -0.249   0.000   0.000   0.038  -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     33.2523: real time     33.4836
    FORNL :  cpu time      0.3815: real time      0.3861
    FORCOR:  cpu time      1.9519: real time      1.9625
    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
 -----------------------------------------------------------------------------------------------
   0.457E-05 -.799E-06 0.178E+03   0.410E-13 0.251E-13 -.177E+03   -.527E-05 0.777E-06 -.101E+01
   -.474E-05 0.883E-06 0.877E+02   -.401E-14 0.186E-14 -.885E+02   0.589E-05 -.194E-05 0.839E+00
   0.131E-05 0.259E-05 -.258E+00   -.124E-12 -.731E-13 0.239E+00   -.602E-06 -.310E-05 0.280E-01
   -.152E-05 0.522E-06 -.877E+02   0.121E-12 0.718E-13 0.886E+02   0.145E-05 -.910E-06 -.845E+00
   -.350E-05 0.230E-05 -.178E+03   -.441E-13 -.225E-13 0.177E+03   0.295E-05 -.244E-05 0.984E+00
 -----------------------------------------------------------------------------------------------
   -.330E-05 0.642E-05 0.276E-02   -.971E-14 0.313E-14 0.000E+00   0.442E-05 -.761E-05 -.160E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000      0.000001     -0.021771
      0.00000      0.00000      2.36267         0.000001     -0.000001      0.004887
      1.42873      0.82488      4.74005         0.000000     -0.000000      0.006963
      2.85746      1.64976      7.12405        -0.000000      0.000000      0.005361
      0.00000      0.00000      9.49464        -0.000001      0.000000      0.004561
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000001      0.002605


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.15384031 eV

  energy  without entropy=      -14.15239592  energy(sigma->0) =      -14.15335885
 
 d Force = 0.5175726E-05[ 0.484E-05, 0.551E-05]  d Energy = 0.8840056E-05-0.366E-05
 d Force = 0.3461049E-01[ 0.346E-01, 0.346E-01]  d Ewald  = 0.3461049E-01-0.898E-11


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


    POTLOK:  cpu time      1.9706: real time      1.9809


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.588E-05   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.8830
 eigenvalue spectrum of G is  2.6899  1.0761


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


    WAVPRE:  cpu time      0.0060: real time      0.0718
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0342: real time      0.0343
    POTLOK:  cpu time      1.9703: real time      1.9811
    EDDIAG:  cpu time     40.7682: real time     41.0874
    CHARGE:  cpu time      0.1153: real time      0.1165
 writing wavefunctions
     LOOP+:  cpu time    336.1696: real time    339.2242


--------------------------------------- Iteration     40(   1)  ---------------------------------------


    POTLOK:  cpu time      0.7251: real time      0.7305
    SETDIJ:  cpu time      1.2461: real time      1.2512
    TRIAL :  cpu time     40.9573: real time     41.2857
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1164: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time     43.0490: real time     43.3898

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4326734E-04  (-0.1455644E-03)
 number of electron      15.0000000 magnetization       0.0000002
 augmentation part       -0.0038747 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       369.05367845
  -Hartree energ DENC   =      -667.80643406
  -exchange      EXHF   =        33.18162413
  -V(xc)+E(xc)   XCENC  =       -83.60694449
  PAW double counting   =    104329.58457086  -104228.62991072
  entropy T*S    EENTRO =        -0.00144822
  eigenvalues    EBANDS =       -34.51032879
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15379504 eV

  energy without entropy =      -14.15234682  energy(sigma->0) =      -14.15331230
  exchange ACFDT corr.  =        -0.00325473  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     40(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7249: real time      0.7303
    SETDIJ:  cpu time      1.2382: real time      1.2434
    TRIAL :  cpu time     40.9309: real time     41.2603
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1165: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time     43.0123: real time     43.3533

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6264992E-05  (-0.7941505E-04)
 number of electron      15.0000000 magnetization       0.0000002
 augmentation part       -0.0038753 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       369.05367845
  -Hartree energ DENC   =      -667.91377251
  -exchange      EXHF   =        33.18193053
  -V(xc)+E(xc)   XCENC  =       -83.60682354
  PAW double counting   =    104329.98905330  -104229.03439289
  entropy T*S    EENTRO =        -0.00145398
  eigenvalues    EBANDS =       -34.40341067
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15380130 eV

  energy without entropy =      -14.15234733  energy(sigma->0) =      -14.15331664
  exchange ACFDT corr.  =        -0.00326432  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     40(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7248: real time      0.7301
    SETDIJ:  cpu time      1.2492: real time      1.2543
    TRIAL :  cpu time     40.9173: real time     41.2456
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1165: real time      0.1177
    --------------------------------------------
      LOOP:  cpu time     43.0096: real time     43.3493

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3647001E-04  (-0.3796677E-05)
 number of electron      15.0000000 magnetization       0.0000002
 augmentation part       -0.0038755 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       369.05367845
  -Hartree energ DENC   =      -667.96158756
  -exchange      EXHF   =        33.18210904
  -V(xc)+E(xc)   XCENC  =       -83.60675594
  PAW double counting   =    104329.97578439  -104229.02112616
  entropy T*S    EENTRO =        -0.00144933
  eigenvalues    EBANDS =       -34.35587026
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15383777 eV

  energy without entropy =      -14.15238844  energy(sigma->0) =      -14.15335466
  exchange ACFDT corr.  =        -0.00326842  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     40(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7292
    SETDIJ:  cpu time      1.2338: real time      1.2388
    TRIAL :  cpu time     41.0337: real time     41.3632
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1170: real time      0.1182
    --------------------------------------------
      LOOP:  cpu time     43.1102: real time     43.4512

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3313471E-05  (-0.2891737E-04)
 number of electron      15.0000000 magnetization       0.0000002
 augmentation part       -0.0038755 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       369.05367845
  -Hartree energ DENC   =      -667.92870673
  -exchange      EXHF   =        33.18206783
  -V(xc)+E(xc)   XCENC  =       -83.60677412
  PAW double counting   =    104329.34017485  -104228.38551610
  entropy T*S    EENTRO =        -0.00144407
  eigenvalues    EBANDS =       -34.38869354
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15383446 eV

  energy without entropy =      -14.15239039  energy(sigma->0) =      -14.15335310
  exchange ACFDT corr.  =        -0.00326509  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     40(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7251: real time      0.7305
    SETDIJ:  cpu time      1.2486: real time      1.2539
    TRIAL :  cpu time     40.8447: real time     41.1708
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.5683: real time     40.8918
    CHARGE:  cpu time      0.1159: real time      0.1170
    --------------------------------------------
      LOOP:  cpu time     83.5044: real time     84.1657

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6094822E-05  (-0.5747631E-05)
 number of electron      15.0000000 magnetization       0.0000003
 augmentation part       -0.0038755 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       369.05367845
  -Hartree energ DENC   =      -667.89143370
  -exchange      EXHF   =        33.18199733
  -V(xc)+E(xc)   XCENC  =       -83.60680404
  PAW double counting   =    104328.80592730  -104227.85127758
  entropy T*S    EENTRO =        -0.00144375
  eigenvalues    EBANDS =       -34.42586136
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15384055 eV

  energy without entropy =      -14.15239681  energy(sigma->0) =      -14.15335930
  exchange ACFDT corr.  =        -0.00326130  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9411


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7754       2 -69.8657       3 -69.5772       4 -69.8510       5 -69.7574
 
 
 
 E-fermi :   3.3743     XC(G=0):  -5.1357     alpha+bet : -8.9779

 Fermi energy:         3.3743325459

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7316      1.00000
      2      -9.9287      1.00000
      3      -8.5096      1.00000
      4      -6.6907      1.00000
      5      -4.3958      1.00000
      6      -1.5495      1.00000
      7       1.5029      1.00000
      8       4.5513     -0.00000
      9       5.3482     -0.00000
     10       7.8930     -0.00000
     11       7.9282     -0.00000
     12      11.8726      0.00000
     13      12.1340      0.00000
     14      16.2068      0.00000
     15      16.2151      0.00000
     16      16.2279      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8973      1.00000
      2      -9.0922      1.00000
      3      -7.6709      1.00000
      4      -5.8409      1.00000
      5      -3.5341      1.00000
      6      -0.7029      1.00000
      7       2.3521      1.00000
      8       5.2726     -0.00000
      9       6.0426     -0.00000
     10       8.4653     -0.00000
     11       8.5837     -0.00000
     12       9.8262      0.00000
     13      10.3376      0.00000
     14      11.4639      0.00000
     15      12.4740      0.00000
     16      12.7685      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8973      1.00000
      2      -9.0922      1.00000
      3      -7.6709      1.00000
      4      -5.8409      1.00000
      5      -3.5341      1.00000
      6      -0.7029      1.00000
      7       2.3521      1.00000
      8       5.2726     -0.00000
      9       6.0426     -0.00000
     10       8.4653     -0.00000
     11       8.5837     -0.00000
     12       9.8262      0.00000
     13      10.3376      0.00000
     14      11.4639      0.00000
     15      12.4740      0.00000
     16      12.7686      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8973      1.00000
      2      -9.0922      1.00000
      3      -7.6709      1.00000
      4      -5.8409      1.00000
      5      -3.5341      1.00000
      6      -0.7029      1.00000
      7       2.3521      1.00000
      8       5.2726     -0.00000
      9       6.0426     -0.00000
     10       8.4653     -0.00000
     11       8.5837     -0.00000
     12       9.8262      0.00000
     13      10.3376      0.00000
     14      11.4639      0.00000
     15      12.4740      0.00000
     16      12.7687      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3907      1.00000
      2      -6.5764      1.00000
      3      -5.1521      1.00000
      4      -3.2956      1.00000
      5      -1.0003      1.00000
      6       1.6544      1.00000
      7       2.6573      1.00000
      8       3.5932     -0.03251
      9       4.8451     -0.00000
     10       5.0631     -0.00000
     11       6.5978     -0.00000
     12       7.5852     -0.00000
     13       8.1511     -0.00000
     14       8.6443     -0.00000
     15      10.4905      0.00000
     16      10.7732      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3907      1.00000
      2      -6.5764      1.00000
      3      -5.1521      1.00000
      4      -3.2956      1.00000
      5      -1.0003      1.00000
      6       1.6544      1.00000
      7       2.6573      1.00000
      8       3.5932     -0.03251
      9       4.8451     -0.00000
     10       5.0631     -0.00000
     11       6.5978     -0.00000
     12       7.5852     -0.00000
     13       8.1511     -0.00000
     14       8.6443     -0.00000
     15      10.4905      0.00000
     16      10.7732      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3907      1.00000
      2      -6.5764      1.00000
      3      -5.1521      1.00000
      4      -3.2956      1.00000
      5      -1.0003      1.00000
      6       1.6544      1.00000
      7       2.6573      1.00000
      8       3.5932     -0.03251
      9       4.8451     -0.00000
     10       5.0631     -0.00000
     11       6.5978     -0.00000
     12       7.5852     -0.00000
     13       8.1511     -0.00000
     14       8.6443     -0.00000
     15      10.4905      0.00000
     16      10.7737      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2026      1.00000
      2      -3.1961      1.00000
      3      -2.3880      1.00000
      4      -2.3595      1.00000
      5      -1.2040      1.00000
      6      -0.8164      1.00000
      7       0.7234      1.00000
      8       1.4443      1.00000
      9       3.2854      0.83687
     10       3.4412      0.22973
     11       5.7235     -0.00000
     12       6.0458     -0.00000
     13       8.2836     -0.00000
     14       8.8112     -0.00000
     15      10.4305      0.00000
     16      10.5616      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2026      1.00000
      2      -3.1961      1.00000
      3      -2.3880      1.00000
      4      -2.3595      1.00000
      5      -1.2040      1.00000
      6      -0.8164      1.00000
      7       0.7234      1.00000
      8       1.4443      1.00000
      9       3.2854      0.83687
     10       3.4412      0.22973
     11       5.7235     -0.00000
     12       6.0458     -0.00000
     13       8.2836     -0.00000
     14       8.8112     -0.00000
     15      10.4305      0.00000
     16      10.5616      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2026      1.00000
      2      -3.1961      1.00000
      3      -2.3880      1.00000
      4      -2.3595      1.00000
      5      -1.2040      1.00000
      6      -0.8164      1.00000
      7       0.7234      1.00000
      8       1.4443      1.00000
      9       3.2854      0.83687
     10       3.4412      0.22973
     11       5.7235     -0.00000
     12       6.0458     -0.00000
     13       8.2836     -0.00000
     14       8.8112     -0.00000
     15      10.4305      0.00000
     16      10.5616      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2266      1.00000
      2      -7.4167      1.00000
      3      -5.9924      1.00000
      4      -4.1408      1.00000
      5      -1.8278      1.00000
      6       0.9656      1.00000
      7       3.8895     -0.00081
      8       6.1031     -0.00000
      9       6.6127     -0.00000
     10       7.3115     -0.00000
     11       7.3413     -0.00000
     12       7.5282     -0.00000
     13       7.5529     -0.00000
     14       8.4535     -0.00000
     15       8.8216     -0.00000
     16      10.0437      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2266      1.00000
      2      -7.4167      1.00000
      3      -5.9924      1.00000
      4      -4.1408      1.00000
      5      -1.8278      1.00000
      6       0.9656      1.00000
      7       3.8895     -0.00081
      8       6.1031     -0.00000
      9       6.6127     -0.00000
     10       7.3115     -0.00000
     11       7.3413     -0.00000
     12       7.5282     -0.00000
     13       7.5529     -0.00000
     14       8.4535     -0.00000
     15       8.8216     -0.00000
     16      10.0376      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2266      1.00000
      2      -7.4167      1.00000
      3      -5.9924      1.00000
      4      -4.1408      1.00000
      5      -1.8278      1.00000
      6       0.9656      1.00000
      7       3.8895     -0.00081
      8       6.1031     -0.00000
      9       6.6127     -0.00000
     10       7.3115     -0.00000
     11       7.3413     -0.00000
     12       7.5282     -0.00000
     13       7.5529     -0.00000
     14       8.4535     -0.00000
     15       8.8216     -0.00000
     16      10.0343      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8698      1.00000
      2      -4.0537      1.00000
      3      -2.6428      1.00000
      4      -0.8131      1.00000
      5       0.1255      1.00000
      6       0.7712      1.00000
      7       1.6818      1.00000
      8       2.6224      1.00000
      9       4.1521     -0.00000
     10       4.3554     -0.00000
     11       5.0427     -0.00000
     12       5.7814     -0.00000
     13       6.5982     -0.00000
     14       7.3711     -0.00000
     15       7.4736     -0.00000
     16       8.8414      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8698      1.00000
      2      -4.0537      1.00000
      3      -2.6428      1.00000
      4      -0.8131      1.00000
      5       0.1255      1.00000
      6       0.7712      1.00000
      7       1.6818      1.00000
      8       2.6224      1.00000
      9       4.1521     -0.00000
     10       4.3554     -0.00000
     11       5.0427     -0.00000
     12       5.7814     -0.00000
     13       6.5982     -0.00000
     14       7.3711     -0.00000
     15       7.4736     -0.00000
     16       8.8414      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8698      1.00000
      2      -4.0537      1.00000
      3      -2.6428      1.00000
      4      -0.8131      1.00000
      5       0.1255      1.00000
      6       0.7712      1.00000
      7       1.6818      1.00000
      8       2.6224      1.00000
      9       4.1521     -0.00000
     10       4.3554     -0.00000
     11       5.0427     -0.00000
     12       5.7814     -0.00000
     13       6.5982     -0.00000
     14       7.3711     -0.00000
     15       7.4736     -0.00000
     16       8.8786      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8698      1.00000
      2      -4.0537      1.00000
      3      -2.6428      1.00000
      4      -0.8131      1.00000
      5       0.1255      1.00000
      6       0.7712      1.00000
      7       1.6818      1.00000
      8       2.6224      1.00000
      9       4.1521     -0.00000
     10       4.3554     -0.00000
     11       5.0427     -0.00000
     12       5.7814     -0.00000
     13       6.5982     -0.00000
     14       7.3711     -0.00000
     15       7.4736     -0.00000
     16       8.8388      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8698      1.00000
      2      -4.0537      1.00000
      3      -2.6428      1.00000
      4      -0.8131      1.00000
      5       0.1255      1.00000
      6       0.7712      1.00000
      7       1.6818      1.00000
      8       2.6224      1.00000
      9       4.1521     -0.00000
     10       4.3554     -0.00000
     11       5.0427     -0.00000
     12       5.7814     -0.00000
     13       6.5982     -0.00000
     14       7.3711     -0.00000
     15       7.4736     -0.00000
     16       8.8884      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8698      1.00000
      2      -4.0537      1.00000
      3      -2.6428      1.00000
      4      -0.8131      1.00000
      5       0.1255      1.00000
      6       0.7712      1.00000
      7       1.6818      1.00000
      8       2.6224      1.00000
      9       4.1521     -0.00000
     10       4.3554     -0.00000
     11       5.0427     -0.00000
     12       5.7814     -0.00000
     13       6.5982     -0.00000
     14       7.3711     -0.00000
     15       7.4736     -0.00000
     16       8.9183      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6656      1.00000
      2      -0.6602      1.00000
      3      -0.6411      1.00000
      4       0.0813      1.00000
      5       0.1217      1.00000
      6       0.1289      1.00000
      7       1.1785      1.00000
      8       1.1884      1.00000
      9       1.8416      1.00000
     10       2.7487      1.00005
     11       4.1587     -0.00000
     12       4.1682     -0.00000
     13       5.9120     -0.00000
     14       5.9183     -0.00000
     15       5.9385     -0.00000
     16       8.0659     -0.00000
 Fermi energy:         3.3743325459

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7316      1.00000
      2      -9.9287      1.00000
      3      -8.5096      1.00000
      4      -6.6907      1.00000
      5      -4.3958      1.00000
      6      -1.5495      1.00000
      7       1.5029      1.00000
      8       4.5513     -0.00000
      9       5.3482     -0.00000
     10       7.8930     -0.00000
     11       7.9282     -0.00000
     12      11.8726      0.00000
     13      12.1340      0.00000
     14      16.2068      0.00000
     15      16.2127      0.00000
     16      16.2280      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8973      1.00000
      2      -9.0922      1.00000
      3      -7.6709      1.00000
      4      -5.8409      1.00000
      5      -3.5341      1.00000
      6      -0.7029      1.00000
      7       2.3521      1.00000
      8       5.2726     -0.00000
      9       6.0426     -0.00000
     10       8.4653     -0.00000
     11       8.5837     -0.00000
     12       9.8262      0.00000
     13      10.3376      0.00000
     14      11.4639      0.00000
     15      12.4740      0.00000
     16      12.7688      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8973      1.00000
      2      -9.0922      1.00000
      3      -7.6709      1.00000
      4      -5.8409      1.00000
      5      -3.5341      1.00000
      6      -0.7029      1.00000
      7       2.3521      1.00000
      8       5.2726     -0.00000
      9       6.0426     -0.00000
     10       8.4653     -0.00000
     11       8.5837     -0.00000
     12       9.8262      0.00000
     13      10.3376      0.00000
     14      11.4639      0.00000
     15      12.4740      0.00000
     16      12.7687      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8973      1.00000
      2      -9.0922      1.00000
      3      -7.6709      1.00000
      4      -5.8409      1.00000
      5      -3.5341      1.00000
      6      -0.7029      1.00000
      7       2.3521      1.00000
      8       5.2726     -0.00000
      9       6.0426     -0.00000
     10       8.4653     -0.00000
     11       8.5837     -0.00000
     12       9.8262      0.00000
     13      10.3376      0.00000
     14      11.4639      0.00000
     15      12.4740      0.00000
     16      12.7687      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3907      1.00000
      2      -6.5764      1.00000
      3      -5.1521      1.00000
      4      -3.2956      1.00000
      5      -1.0003      1.00000
      6       1.6544      1.00000
      7       2.6573      1.00000
      8       3.5932     -0.03251
      9       4.8451     -0.00000
     10       5.0631     -0.00000
     11       6.5978     -0.00000
     12       7.5852     -0.00000
     13       8.1511     -0.00000
     14       8.6443     -0.00000
     15      10.4905      0.00000
     16      10.7734      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3907      1.00000
      2      -6.5764      1.00000
      3      -5.1521      1.00000
      4      -3.2956      1.00000
      5      -1.0003      1.00000
      6       1.6544      1.00000
      7       2.6573      1.00000
      8       3.5932     -0.03251
      9       4.8451     -0.00000
     10       5.0631     -0.00000
     11       6.5978     -0.00000
     12       7.5852     -0.00000
     13       8.1511     -0.00000
     14       8.6443     -0.00000
     15      10.4905      0.00000
     16      10.7732      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3907      1.00000
      2      -6.5764      1.00000
      3      -5.1521      1.00000
      4      -3.2956      1.00000
      5      -1.0003      1.00000
      6       1.6544      1.00000
      7       2.6573      1.00000
      8       3.5932     -0.03251
      9       4.8451     -0.00000
     10       5.0631     -0.00000
     11       6.5978     -0.00000
     12       7.5852     -0.00000
     13       8.1511     -0.00000
     14       8.6443     -0.00000
     15      10.4905      0.00000
     16      10.7732      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2026      1.00000
      2      -3.1961      1.00000
      3      -2.3880      1.00000
      4      -2.3595      1.00000
      5      -1.2040      1.00000
      6      -0.8164      1.00000
      7       0.7234      1.00000
      8       1.4443      1.00000
      9       3.2854      0.83686
     10       3.4412      0.22973
     11       5.7235     -0.00000
     12       6.0458     -0.00000
     13       8.2836     -0.00000
     14       8.8112     -0.00000
     15      10.4305      0.00000
     16      10.5616      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2026      1.00000
      2      -3.1961      1.00000
      3      -2.3880      1.00000
      4      -2.3595      1.00000
      5      -1.2040      1.00000
      6      -0.8164      1.00000
      7       0.7234      1.00000
      8       1.4443      1.00000
      9       3.2854      0.83686
     10       3.4412      0.22973
     11       5.7235     -0.00000
     12       6.0458     -0.00000
     13       8.2836     -0.00000
     14       8.8112     -0.00000
     15      10.4305      0.00000
     16      10.5616      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2026      1.00000
      2      -3.1961      1.00000
      3      -2.3880      1.00000
      4      -2.3595      1.00000
      5      -1.2040      1.00000
      6      -0.8164      1.00000
      7       0.7234      1.00000
      8       1.4443      1.00000
      9       3.2854      0.83686
     10       3.4412      0.22973
     11       5.7235     -0.00000
     12       6.0458     -0.00000
     13       8.2836     -0.00000
     14       8.8112     -0.00000
     15      10.4305      0.00000
     16      10.5616      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2266      1.00000
      2      -7.4167      1.00000
      3      -5.9924      1.00000
      4      -4.1408      1.00000
      5      -1.8278      1.00000
      6       0.9656      1.00000
      7       3.8895     -0.00081
      8       6.1031     -0.00000
      9       6.6127     -0.00000
     10       7.3115     -0.00000
     11       7.3413     -0.00000
     12       7.5282     -0.00000
     13       7.5529     -0.00000
     14       8.4535     -0.00000
     15       8.8216     -0.00000
     16      10.0227      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2266      1.00000
      2      -7.4167      1.00000
      3      -5.9924      1.00000
      4      -4.1408      1.00000
      5      -1.8278      1.00000
      6       0.9656      1.00000
      7       3.8895     -0.00081
      8       6.1031     -0.00000
      9       6.6127     -0.00000
     10       7.3115     -0.00000
     11       7.3413     -0.00000
     12       7.5282     -0.00000
     13       7.5529     -0.00000
     14       8.4535     -0.00000
     15       8.8216     -0.00000
     16      10.0217      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2266      1.00000
      2      -7.4167      1.00000
      3      -5.9924      1.00000
      4      -4.1408      1.00000
      5      -1.8278      1.00000
      6       0.9656      1.00000
      7       3.8895     -0.00081
      8       6.1031     -0.00000
      9       6.6127     -0.00000
     10       7.3115     -0.00000
     11       7.3413     -0.00000
     12       7.5282     -0.00000
     13       7.5529     -0.00000
     14       8.4535     -0.00000
     15       8.8216     -0.00000
     16      10.0363      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8699      1.00000
      2      -4.0537      1.00000
      3      -2.6428      1.00000
      4      -0.8131      1.00000
      5       0.1255      1.00000
      6       0.7712      1.00000
      7       1.6818      1.00000
      8       2.6224      1.00000
      9       4.1521     -0.00000
     10       4.3554     -0.00000
     11       5.0427     -0.00000
     12       5.7814     -0.00000
     13       6.5982     -0.00000
     14       7.3711     -0.00000
     15       7.4736     -0.00000
     16       8.8405      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8698      1.00000
      2      -4.0537      1.00000
      3      -2.6428      1.00000
      4      -0.8131      1.00000
      5       0.1255      1.00000
      6       0.7712      1.00000
      7       1.6818      1.00000
      8       2.6224      1.00000
      9       4.1521     -0.00000
     10       4.3554     -0.00000
     11       5.0427     -0.00000
     12       5.7814     -0.00000
     13       6.5982     -0.00000
     14       7.3711     -0.00000
     15       7.4736     -0.00000
     16       8.8387      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8699      1.00000
      2      -4.0537      1.00000
      3      -2.6428      1.00000
      4      -0.8131      1.00000
      5       0.1255      1.00000
      6       0.7712      1.00000
      7       1.6818      1.00000
      8       2.6224      1.00000
      9       4.1521     -0.00000
     10       4.3554     -0.00000
     11       5.0427     -0.00000
     12       5.7814     -0.00000
     13       6.5982     -0.00000
     14       7.3711     -0.00000
     15       7.4736     -0.00000
     16       8.8404      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8699      1.00000
      2      -4.0537      1.00000
      3      -2.6428      1.00000
      4      -0.8131      1.00000
      5       0.1255      1.00000
      6       0.7712      1.00000
      7       1.6818      1.00000
      8       2.6224      1.00000
      9       4.1521     -0.00000
     10       4.3554     -0.00000
     11       5.0427     -0.00000
     12       5.7814     -0.00000
     13       6.5982     -0.00000
     14       7.3711     -0.00000
     15       7.4736     -0.00000
     16       8.8470      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8699      1.00000
      2      -4.0537      1.00000
      3      -2.6428      1.00000
      4      -0.8131      1.00000
      5       0.1255      1.00000
      6       0.7712      1.00000
      7       1.6818      1.00000
      8       2.6224      1.00000
      9       4.1521     -0.00000
     10       4.3554     -0.00000
     11       5.0427     -0.00000
     12       5.7814     -0.00000
     13       6.5982     -0.00000
     14       7.3711     -0.00000
     15       7.4736     -0.00000
     16       8.8390      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8699      1.00000
      2      -4.0537      1.00000
      3      -2.6428      1.00000
      4      -0.8131      1.00000
      5       0.1255      1.00000
      6       0.7712      1.00000
      7       1.6818      1.00000
      8       2.6224      1.00000
      9       4.1521     -0.00000
     10       4.3554     -0.00000
     11       5.0427     -0.00000
     12       5.7814     -0.00000
     13       6.5982     -0.00000
     14       7.3711     -0.00000
     15       7.4736     -0.00000
     16       8.8434      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6656      1.00000
      2      -0.6602      1.00000
      3      -0.6411      1.00000
      4       0.0813      1.00000
      5       0.1217      1.00000
      6       0.1289      1.00000
      7       1.1785      1.00000
      8       1.1884      1.00000
      9       1.8416      1.00000
     10       2.7487      1.00005
     11       4.1587     -0.00000
     12       4.1682     -0.00000
     13       5.9120     -0.00000
     14       5.9183     -0.00000
     15       5.9385     -0.00000
     16       8.0651     -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   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 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   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
117.545 -62.770  -0.000  -0.196  -0.000   0.000  -0.004   0.000
-62.770  33.520   0.000   0.096   0.000  -0.000   0.004  -0.000
 -0.000   0.000   2.089   0.000  -0.000  -0.324  -0.000  -0.000
 -0.196   0.096   0.000   1.619   0.000  -0.000  -0.249  -0.000
 -0.000   0.000  -0.000   0.000   2.089   0.000  -0.000  -0.324
  0.000  -0.000  -0.324  -0.000   0.000   0.050   0.000  -0.000
 -0.004   0.004  -0.000  -0.249  -0.000   0.000   0.038   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     33.2068: real time     33.4394
    FORNL :  cpu time      0.3829: real time      0.3875
    FORCOR:  cpu time      1.9698: real time      1.9806
    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
 -----------------------------------------------------------------------------------------------
   -.164E-04 0.382E-06 0.178E+03   0.390E-13 0.243E-13 -.177E+03   0.197E-04 -.839E-06 -.100E+01
   -.127E-04 0.217E-05 0.877E+02   -.553E-15 0.211E-14 -.885E+02   0.118E-04 -.451E-05 0.835E+00
   0.183E-05 0.467E-05 -.223E+00   -.127E-12 -.725E-13 0.210E+00   -.111E-06 -.446E-05 0.190E-01
   -.582E-05 -.105E-05 -.877E+02   0.121E-12 0.743E-13 0.886E+02   0.336E-05 0.298E-06 -.845E+00
   -.100E-04 0.372E-05 -.178E+03   -.414E-13 -.251E-13 0.177E+03   0.109E-04 -.308E-05 0.988E+00
 -----------------------------------------------------------------------------------------------
   -.450E-04 0.107E-04 0.761E-02   -.971E-14 0.313E-14 0.284E-13   0.457E-04 -.126E-04 -.696E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000003      0.000000     -0.024522
      0.00000      0.00000      2.36316        -0.000001     -0.000002     -0.002341
      1.42873      0.82488      4.74074         0.000001      0.000001      0.004762
      2.85746      1.64976      7.12413        -0.000003     -0.000000      0.011769
      0.00000      0.00000      9.49431        -0.000000      0.000001      0.010332
 -----------------------------------------------------------------------------------
    total drift:                                0.000002     -0.000002      0.000142


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.15384055 eV

  energy  without entropy=      -14.15239681  energy(sigma->0) =      -14.15335930
 
 d Force = 0.3014619E-05[-0.211E-06, 0.624E-05]  d Energy = 0.2430606E-06 0.277E-05
 d Force =-0.9372413E-01[-0.937E-01,-0.937E-01]  d Ewald  =-0.9372413E-01 0.738E-10


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


    POTLOK:  cpu time      1.9670: real time      1.9777


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.132E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.4852
 eigenvalue spectrum of G is  1.7438  5.2266


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


    WAVPRE:  cpu time      0.0060: real time      0.0638
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0342: real time      0.0343
    POTLOK:  cpu time      1.9705: real time      1.9816
    EDDIAG:  cpu time     40.7604: real time     41.0837
    CHARGE:  cpu time      0.1158: real time      0.1169
 writing wavefunctions
     LOOP+:  cpu time    336.3505: real time    339.1666


--------------------------------------- Iteration     41(   1)  ---------------------------------------


    POTLOK:  cpu time      0.7248: real time      0.7301
    SETDIJ:  cpu time      1.2433: real time      1.2485
    TRIAL :  cpu time     40.8742: real time     41.2000
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1170: real time      0.1181
    --------------------------------------------
      LOOP:  cpu time     42.9635: real time     43.3017

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1101922E-02  (-0.5603389E-03)
 number of electron      15.0000000 magnetization       0.0000004
 augmentation part       -0.0039006 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.97304370
  -Hartree energ DENC   =      -668.06578906
  -exchange      EXHF   =        33.18244938
  -V(xc)+E(xc)   XCENC  =       -83.60658348
  PAW double counting   =    104299.75806515  -104198.80339516
  entropy T*S    EENTRO =        -0.00143459
  eigenvalues    EBANDS =       -34.17044076
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15273254 eV

  energy without entropy =      -14.15129795  energy(sigma->0) =      -14.15225434
  exchange ACFDT corr.  =        -0.00327796  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     41(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7249: real time      0.7303
    SETDIJ:  cpu time      1.2417: real time      1.2469
    TRIAL :  cpu time     40.8441: real time     41.1731
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1162: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time     42.9287: real time     43.2694

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3443520E-03  (-0.4575722E-03)
 number of electron      15.0000000 magnetization       0.0000004
 augmentation part       -0.0038989 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.97304370
  -Hartree energ DENC   =      -667.81840102
  -exchange      EXHF   =        33.18174841
  -V(xc)+E(xc)   XCENC  =       -83.60686122
  PAW double counting   =    104295.21344915  -104194.25875787
  entropy T*S    EENTRO =        -0.00142128
  eigenvalues    EBANDS =       -34.41724770
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15307689 eV

  energy without entropy =      -14.15165561  energy(sigma->0) =      -14.15260313
  exchange ACFDT corr.  =        -0.00325518  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     41(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7287
    SETDIJ:  cpu time      1.2452: real time      1.2506
    TRIAL :  cpu time     41.0055: real time     41.3352
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1163: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time     43.0922: real time     43.4339

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3493412E-03  (-0.2820990E-03)
 number of electron      15.0000000 magnetization       0.0000005
 augmentation part       -0.0038977 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.97304370
  -Hartree energ DENC   =      -667.70985957
  -exchange      EXHF   =        33.18137440
  -V(xc)+E(xc)   XCENC  =       -83.60700946
  PAW double counting   =    104291.84969254  -104190.89499685
  entropy T*S    EENTRO =        -0.00143184
  eigenvalues    EBANDS =       -34.52563396
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15342623 eV

  energy without entropy =      -14.15199439  energy(sigma->0) =      -14.15294895
  exchange ACFDT corr.  =        -0.00324574  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     41(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7287
    SETDIJ:  cpu time      1.2457: real time      1.2512
    TRIAL :  cpu time     40.9172: real time     41.2433
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1168: real time      0.1179
    --------------------------------------------
      LOOP:  cpu time     43.0048: real time     43.3429

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2191728E-03  (-0.1773960E-03)
 number of electron      15.0000000 magnetization       0.0000006
 augmentation part       -0.0038967 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.97304370
  -Hartree energ DENC   =      -667.78714520
  -exchange      EXHF   =        33.18148186
  -V(xc)+E(xc)   XCENC  =       -83.60696886
  PAW double counting   =    104291.11055309  -104190.15589784
  entropy T*S    EENTRO =        -0.00144336
  eigenvalues    EBANDS =       -34.44866458
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15364540 eV

  energy without entropy =      -14.15220204  energy(sigma->0) =      -14.15316428
  exchange ACFDT corr.  =        -0.00325330  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7245: real time      0.7300
    SETDIJ:  cpu time      1.2439: real time      1.2493
    TRIAL :  cpu time     40.9899: real time     41.3163
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1165: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time     43.0766: real time     43.4151

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1162050E-03  (-0.7239490E-04)
 number of electron      15.0000000 magnetization       0.0000007
 augmentation part       -0.0038957 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.97304370
  -Hartree energ DENC   =      -667.87312985
  -exchange      EXHF   =        33.18166991
  -V(xc)+E(xc)   XCENC  =       -83.60689707
  PAW double counting   =    104291.92232280  -104190.96765433
  entropy T*S    EENTRO =        -0.00144363
  eigenvalues    EBANDS =       -34.36305765
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15376161 eV

  energy without entropy =      -14.15231798  energy(sigma->0) =      -14.15328040
  exchange ACFDT corr.  =        -0.00326152  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7238: real time      0.7296
    SETDIJ:  cpu time      1.2441: real time      1.2492
    TRIAL :  cpu time     40.8710: real time     41.1979
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1161: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time     42.9568: real time     43.2956

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5492546E-04  (-0.3700429E-04)
 number of electron      15.0000000 magnetization       0.0000009
 augmentation part       -0.0038944 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.97304370
  -Hartree energ DENC   =      -667.86928390
  -exchange      EXHF   =        33.18168513
  -V(xc)+E(xc)   XCENC  =       -83.60689306
  PAW double counting   =    104293.31054161  -104192.35585687
  entropy T*S    EENTRO =        -0.00143853
  eigenvalues    EBANDS =       -34.36699377
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15381653 eV

  energy without entropy =      -14.15237800  energy(sigma->0) =      -14.15333702
  exchange ACFDT corr.  =        -0.00326170  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7293
    SETDIJ:  cpu time      1.2470: real time      1.2522
    TRIAL :  cpu time     40.7691: real time     41.0976
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1171: real time      0.1182
    --------------------------------------------
      LOOP:  cpu time     42.8585: real time     43.1991

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2575415E-04  (-0.2299345E-04)
 number of electron      15.0000000 magnetization       0.0000011
 augmentation part       -0.0038928 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.97304370
  -Hartree energ DENC   =      -667.82402854
  -exchange      EXHF   =        33.18160556
  -V(xc)+E(xc)   XCENC  =       -83.60692564
  PAW double counting   =    104295.48108629  -104194.52640263
  entropy T*S    EENTRO =        -0.00143694
  eigenvalues    EBANDS =       -34.41216675
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15384229 eV

  energy without entropy =      -14.15240534  energy(sigma->0) =      -14.15336331
  exchange ACFDT corr.  =        -0.00325805  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7246: real time      0.7299
    SETDIJ:  cpu time      1.2458: real time      1.2510
    TRIAL :  cpu time     40.8975: real time     41.2253
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1159: real time      0.1170
    --------------------------------------------
      LOOP:  cpu time     42.9855: real time     43.3249

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1666987E-04  (-0.1338778E-04)
 number of electron      15.0000000 magnetization       0.0000013
 augmentation part       -0.0038914 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.97304370
  -Hartree energ DENC   =      -667.80808858
  -exchange      EXHF   =        33.18158655
  -V(xc)+E(xc)   XCENC  =       -83.60693261
  PAW double counting   =    104298.54189092  -104197.58724449
  entropy T*S    EENTRO =        -0.00143961
  eigenvalues    EBANDS =       -34.42806176
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15385896 eV

  energy without entropy =      -14.15241934  energy(sigma->0) =      -14.15337909
  exchange ACFDT corr.  =        -0.00325691  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7294
    SETDIJ:  cpu time      1.2470: real time      1.2525
    TRIAL :  cpu time     40.8868: real time     41.2129
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1157: real time      0.1168
    --------------------------------------------
      LOOP:  cpu time     42.9752: real time     43.3135

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1105684E-04  (-0.8801291E-05)
 number of electron      15.0000000 magnetization       0.0000014
 augmentation part       -0.0038897 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.97304370
  -Hartree energ DENC   =      -667.82574767
  -exchange      EXHF   =        33.18163434
  -V(xc)+E(xc)   XCENC  =       -83.60691299
  PAW double counting   =    104301.49580577  -104200.54112614
  entropy T*S    EENTRO =        -0.00144203
  eigenvalues    EBANDS =       -34.41051166
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15387001 eV

  energy without entropy =      -14.15242798  energy(sigma->0) =      -14.15338934
  exchange ACFDT corr.  =        -0.00325882  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7245: real time      0.7300
    SETDIJ:  cpu time      1.2496: real time      1.2549
    TRIAL :  cpu time     40.8774: real time     41.2025
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.7442: real time     41.0662
    CHARGE:  cpu time      0.1165: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time     83.7140: real time     84.3730

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6446862E-05  (-0.4773378E-05)
 number of electron      15.0000000 magnetization       0.0000014
 augmentation part       -0.0038878 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.97304370
  -Hartree energ DENC   =      -667.84185668
  -exchange      EXHF   =        33.18165872
  -V(xc)+E(xc)   XCENC  =       -83.60689797
  PAW double counting   =    104304.73530941  -104203.78059729
  entropy T*S    EENTRO =        -0.00144198
  eigenvalues    EBANDS =       -34.39448924
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15387646 eV

  energy without entropy =      -14.15243448  energy(sigma->0) =      -14.15339580
  exchange ACFDT corr.  =        -0.00326057  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.0509


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7648       2 -69.8532       3 -69.5710       4 -69.8566       5 -69.7712
 
 
 
 E-fermi :   3.3743     XC(G=0):  -5.1357     alpha+bet : -8.9779

 Fermi energy:         3.3742604112

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7270      1.00000
      2      -9.9273      1.00000
      3      -8.5080      1.00000
      4      -6.6894      1.00000
      5      -4.3946      1.00000
      6      -1.5483      1.00000
      7       1.5035      1.00000
      8       4.5510     -0.00000
      9       5.3455     -0.00000
     10       7.8917     -0.00000
     11       7.9272     -0.00000
     12      11.8717      0.00000
     13      12.1335      0.00000
     14      16.2114      0.00000
     15      16.2204      0.00000
     16      16.2328      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8928      1.00000
      2      -9.0907      1.00000
      3      -7.6693      1.00000
      4      -5.8395      1.00000
      5      -3.5330      1.00000
      6      -0.7016      1.00000
      7       2.3527      1.00000
      8       5.2723     -0.00000
      9       6.0400     -0.00000
     10       8.4646     -0.00000
     11       8.5826     -0.00000
     12       9.8304      0.00000
     13      10.3389      0.00000
     14      11.4654      0.00000
     15      12.4735      0.00000
     16      12.7689      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8928      1.00000
      2      -9.0907      1.00000
      3      -7.6693      1.00000
      4      -5.8395      1.00000
      5      -3.5330      1.00000
      6      -0.7016      1.00000
      7       2.3527      1.00000
      8       5.2723     -0.00000
      9       6.0400     -0.00000
     10       8.4646     -0.00000
     11       8.5826     -0.00000
     12       9.8304      0.00000
     13      10.3389      0.00000
     14      11.4654      0.00000
     15      12.4735      0.00000
     16      12.7690      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8928      1.00000
      2      -9.0907      1.00000
      3      -7.6693      1.00000
      4      -5.8395      1.00000
      5      -3.5330      1.00000
      6      -0.7016      1.00000
      7       2.3527      1.00000
      8       5.2723     -0.00000
      9       6.0400     -0.00000
     10       8.4646     -0.00000
     11       8.5826     -0.00000
     12       9.8304      0.00000
     13      10.3389      0.00000
     14      11.4654      0.00000
     15      12.4735      0.00000
     16      12.7691      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3861      1.00000
      2      -6.5750      1.00000
      3      -5.1505      1.00000
      4      -3.2942      1.00000
      5      -0.9991      1.00000
      6       1.6561      1.00000
      7       2.6610      1.00000
      8       3.5945     -0.03257
      9       4.8458     -0.00000
     10       5.0649     -0.00000
     11       6.5992     -0.00000
     12       7.5850     -0.00000
     13       8.1486     -0.00000
     14       8.6454     -0.00000
     15      10.4897      0.00000
     16      10.7723      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3861      1.00000
      2      -6.5750      1.00000
      3      -5.1505      1.00000
      4      -3.2942      1.00000
      5      -0.9991      1.00000
      6       1.6561      1.00000
      7       2.6610      1.00000
      8       3.5945     -0.03257
      9       4.8458     -0.00000
     10       5.0649     -0.00000
     11       6.5992     -0.00000
     12       7.5850     -0.00000
     13       8.1486     -0.00000
     14       8.6454     -0.00000
     15      10.4897      0.00000
     16      10.7723      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3861      1.00000
      2      -6.5750      1.00000
      3      -5.1505      1.00000
      4      -3.2942      1.00000
      5      -0.9991      1.00000
      6       1.6561      1.00000
      7       2.6610      1.00000
      8       3.5945     -0.03257
      9       4.8458     -0.00000
     10       5.0649     -0.00000
     11       6.5992     -0.00000
     12       7.5850     -0.00000
     13       8.1486     -0.00000
     14       8.6454     -0.00000
     15      10.4897      0.00000
     16      10.7728      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.1978      1.00000
      2      -3.1916      1.00000
      3      -2.3868      1.00000
      4      -2.3577      1.00000
      5      -1.2019      1.00000
      6      -0.8151      1.00000
      7       0.7245      1.00000
      8       1.4456      1.00000
      9       3.2861      0.83683
     10       3.4429      0.22990
     11       5.7245     -0.00000
     12       6.0472     -0.00000
     13       8.2841     -0.00000
     14       8.8118     -0.00000
     15      10.4351      0.00000
     16      10.5625      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1978      1.00000
      2      -3.1916      1.00000
      3      -2.3868      1.00000
      4      -2.3577      1.00000
      5      -1.2019      1.00000
      6      -0.8151      1.00000
      7       0.7245      1.00000
      8       1.4456      1.00000
      9       3.2861      0.83680
     10       3.4429      0.22992
     11       5.7245     -0.00000
     12       6.0472     -0.00000
     13       8.2841     -0.00000
     14       8.8118     -0.00000
     15      10.4351      0.00000
     16      10.5625      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1978      1.00000
      2      -3.1916      1.00000
      3      -2.3868      1.00000
      4      -2.3577      1.00000
      5      -1.2019      1.00000
      6      -0.8151      1.00000
      7       0.7245      1.00000
      8       1.4456      1.00000
      9       3.2861      0.83681
     10       3.4429      0.22992
     11       5.7245     -0.00000
     12       6.0472     -0.00000
     13       8.2841     -0.00000
     14       8.8118     -0.00000
     15      10.4351      0.00000
     16      10.5625      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2221      1.00000
      2      -7.4152      1.00000
      3      -5.9908      1.00000
      4      -4.1394      1.00000
      5      -1.8267      1.00000
      6       0.9669      1.00000
      7       3.8902     -0.00081
      8       6.1052     -0.00000
      9       6.6158     -0.00000
     10       7.3132     -0.00000
     11       7.3438     -0.00000
     12       7.5292     -0.00000
     13       7.5509     -0.00000
     14       8.4550     -0.00000
     15       8.8233     -0.00000
     16      10.0425      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2221      1.00000
      2      -7.4152      1.00000
      3      -5.9908      1.00000
      4      -4.1394      1.00000
      5      -1.8267      1.00000
      6       0.9669      1.00000
      7       3.8902     -0.00081
      8       6.1052     -0.00000
      9       6.6158     -0.00000
     10       7.3132     -0.00000
     11       7.3438     -0.00000
     12       7.5292     -0.00000
     13       7.5509     -0.00000
     14       8.4550     -0.00000
     15       8.8233     -0.00000
     16      10.0364      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2221      1.00000
      2      -7.4152      1.00000
      3      -5.9908      1.00000
      4      -4.1394      1.00000
      5      -1.8267      1.00000
      6       0.9669      1.00000
      7       3.8902     -0.00081
      8       6.1052     -0.00000
      9       6.6158     -0.00000
     10       7.3132     -0.00000
     11       7.3438     -0.00000
     12       7.5292     -0.00000
     13       7.5509     -0.00000
     14       8.4550     -0.00000
     15       8.8233     -0.00000
     16      10.0332      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8653      1.00000
      2      -4.0522      1.00000
      3      -2.6411      1.00000
      4      -0.8116      1.00000
      5       0.1302      1.00000
      6       0.7726      1.00000
      7       1.6828      1.00000
      8       2.6239      1.00000
      9       4.1531     -0.00000
     10       4.3576     -0.00000
     11       5.0465     -0.00000
     12       5.7827     -0.00000
     13       6.5986     -0.00000
     14       7.3717     -0.00000
     15       7.4756     -0.00000
     16       8.8430      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8653      1.00000
      2      -4.0522      1.00000
      3      -2.6411      1.00000
      4      -0.8116      1.00000
      5       0.1302      1.00000
      6       0.7726      1.00000
      7       1.6828      1.00000
      8       2.6239      1.00000
      9       4.1531     -0.00000
     10       4.3576     -0.00000
     11       5.0465     -0.00000
     12       5.7827     -0.00000
     13       6.5986     -0.00000
     14       7.3717     -0.00000
     15       7.4756     -0.00000
     16       8.8430      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8653      1.00000
      2      -4.0522      1.00000
      3      -2.6411      1.00000
      4      -0.8116      1.00000
      5       0.1302      1.00000
      6       0.7726      1.00000
      7       1.6828      1.00000
      8       2.6239      1.00000
      9       4.1531     -0.00000
     10       4.3576     -0.00000
     11       5.0465     -0.00000
     12       5.7827     -0.00000
     13       6.5986     -0.00000
     14       7.3717     -0.00000
     15       7.4756     -0.00000
     16       8.8776      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8653      1.00000
      2      -4.0522      1.00000
      3      -2.6411      1.00000
      4      -0.8116      1.00000
      5       0.1302      1.00000
      6       0.7726      1.00000
      7       1.6828      1.00000
      8       2.6239      1.00000
      9       4.1531     -0.00000
     10       4.3576     -0.00000
     11       5.0465     -0.00000
     12       5.7827     -0.00000
     13       6.5986     -0.00000
     14       7.3717     -0.00000
     15       7.4756     -0.00000
     16       8.8404      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8653      1.00000
      2      -4.0522      1.00000
      3      -2.6411      1.00000
      4      -0.8116      1.00000
      5       0.1302      1.00000
      6       0.7726      1.00000
      7       1.6828      1.00000
      8       2.6239      1.00000
      9       4.1531     -0.00000
     10       4.3576     -0.00000
     11       5.0465     -0.00000
     12       5.7827     -0.00000
     13       6.5986     -0.00000
     14       7.3717     -0.00000
     15       7.4756     -0.00000
     16       8.8870      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8653      1.00000
      2      -4.0522      1.00000
      3      -2.6411      1.00000
      4      -0.8116      1.00000
      5       0.1302      1.00000
      6       0.7726      1.00000
      7       1.6828      1.00000
      8       2.6239      1.00000
      9       4.1531     -0.00000
     10       4.3576     -0.00000
     11       5.0465     -0.00000
     12       5.7827     -0.00000
     13       6.5986     -0.00000
     14       7.3717     -0.00000
     15       7.4756     -0.00000
     16       8.9172      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6584      1.00000
      2      -0.6581      1.00000
      3      -0.6366      1.00000
      4       0.0834      1.00000
      5       0.1258      1.00000
      6       0.1272      1.00000
      7       1.1844      1.00000
      8       1.1869      1.00000
      9       1.8423      1.00000
     10       2.7496      1.00005
     11       4.1637     -0.00000
     12       4.1660     -0.00000
     13       5.9151     -0.00000
     14       5.9165     -0.00000
     15       5.9407     -0.00000
     16       8.0673     -0.00000
 Fermi energy:         3.3742604112

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7270      1.00000
      2      -9.9273      1.00000
      3      -8.5080      1.00000
      4      -6.6894      1.00000
      5      -4.3946      1.00000
      6      -1.5483      1.00000
      7       1.5035      1.00000
      8       4.5510     -0.00000
      9       5.3455     -0.00000
     10       7.8917     -0.00000
     11       7.9272     -0.00000
     12      11.8717      0.00000
     13      12.1335      0.00000
     14      16.2114      0.00000
     15      16.2177      0.00000
     16      16.2329      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8928      1.00000
      2      -9.0907      1.00000
      3      -7.6693      1.00000
      4      -5.8395      1.00000
      5      -3.5330      1.00000
      6      -0.7016      1.00000
      7       2.3527      1.00000
      8       5.2723     -0.00000
      9       6.0400     -0.00000
     10       8.4646     -0.00000
     11       8.5826     -0.00000
     12       9.8304      0.00000
     13      10.3389      0.00000
     14      11.4654      0.00000
     15      12.4735      0.00000
     16      12.7691      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8928      1.00000
      2      -9.0907      1.00000
      3      -7.6693      1.00000
      4      -5.8395      1.00000
      5      -3.5330      1.00000
      6      -0.7016      1.00000
      7       2.3527      1.00000
      8       5.2723     -0.00000
      9       6.0400     -0.00000
     10       8.4646     -0.00000
     11       8.5826     -0.00000
     12       9.8304      0.00000
     13      10.3389      0.00000
     14      11.4654      0.00000
     15      12.4735      0.00000
     16      12.7690      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8928      1.00000
      2      -9.0907      1.00000
      3      -7.6693      1.00000
      4      -5.8395      1.00000
      5      -3.5330      1.00000
      6      -0.7016      1.00000
      7       2.3527      1.00000
      8       5.2723     -0.00000
      9       6.0400     -0.00000
     10       8.4646     -0.00000
     11       8.5826     -0.00000
     12       9.8304      0.00000
     13      10.3389      0.00000
     14      11.4654      0.00000
     15      12.4735      0.00000
     16      12.7690      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3861      1.00000
      2      -6.5750      1.00000
      3      -5.1505      1.00000
      4      -3.2942      1.00000
      5      -0.9991      1.00000
      6       1.6561      1.00000
      7       2.6610      1.00000
      8       3.5945     -0.03257
      9       4.8458     -0.00000
     10       5.0649     -0.00000
     11       6.5992     -0.00000
     12       7.5850     -0.00000
     13       8.1486     -0.00000
     14       8.6454     -0.00000
     15      10.4897      0.00000
     16      10.7725      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3861      1.00000
      2      -6.5750      1.00000
      3      -5.1505      1.00000
      4      -3.2942      1.00000
      5      -0.9991      1.00000
      6       1.6561      1.00000
      7       2.6610      1.00000
      8       3.5945     -0.03257
      9       4.8458     -0.00000
     10       5.0649     -0.00000
     11       6.5992     -0.00000
     12       7.5850     -0.00000
     13       8.1486     -0.00000
     14       8.6454     -0.00000
     15      10.4897      0.00000
     16      10.7723      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3861      1.00000
      2      -6.5750      1.00000
      3      -5.1505      1.00000
      4      -3.2942      1.00000
      5      -0.9991      1.00000
      6       1.6561      1.00000
      7       2.6610      1.00000
      8       3.5945     -0.03257
      9       4.8458     -0.00000
     10       5.0649     -0.00000
     11       6.5992     -0.00000
     12       7.5850     -0.00000
     13       8.1486     -0.00000
     14       8.6454     -0.00000
     15      10.4897      0.00000
     16      10.7724      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.1978      1.00000
      2      -3.1916      1.00000
      3      -2.3868      1.00000
      4      -2.3577      1.00000
      5      -1.2019      1.00000
      6      -0.8151      1.00000
      7       0.7245      1.00000
      8       1.4456      1.00000
      9       3.2861      0.83681
     10       3.4429      0.22991
     11       5.7245     -0.00000
     12       6.0472     -0.00000
     13       8.2841     -0.00000
     14       8.8118     -0.00000
     15      10.4351      0.00000
     16      10.5625      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1978      1.00000
      2      -3.1916      1.00000
      3      -2.3868      1.00000
      4      -2.3577      1.00000
      5      -1.2019      1.00000
      6      -0.8151      1.00000
      7       0.7245      1.00000
      8       1.4456      1.00000
      9       3.2861      0.83682
     10       3.4429      0.22989
     11       5.7245     -0.00000
     12       6.0472     -0.00000
     13       8.2841     -0.00000
     14       8.8118     -0.00000
     15      10.4351      0.00000
     16      10.5625      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1978      1.00000
      2      -3.1916      1.00000
      3      -2.3868      1.00000
      4      -2.3577      1.00000
      5      -1.2019      1.00000
      6      -0.8151      1.00000
      7       0.7245      1.00000
      8       1.4456      1.00000
      9       3.2861      0.83682
     10       3.4429      0.22989
     11       5.7245     -0.00000
     12       6.0472     -0.00000
     13       8.2841     -0.00000
     14       8.8118     -0.00000
     15      10.4351      0.00000
     16      10.5625      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2221      1.00000
      2      -7.4152      1.00000
      3      -5.9908      1.00000
      4      -4.1394      1.00000
      5      -1.8267      1.00000
      6       0.9669      1.00000
      7       3.8902     -0.00081
      8       6.1052     -0.00000
      9       6.6158     -0.00000
     10       7.3132     -0.00000
     11       7.3438     -0.00000
     12       7.5292     -0.00000
     13       7.5509     -0.00000
     14       8.4550     -0.00000
     15       8.8233     -0.00000
     16      10.0222      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2221      1.00000
      2      -7.4152      1.00000
      3      -5.9908      1.00000
      4      -4.1394      1.00000
      5      -1.8267      1.00000
      6       0.9669      1.00000
      7       3.8902     -0.00081
      8       6.1052     -0.00000
      9       6.6158     -0.00000
     10       7.3132     -0.00000
     11       7.3438     -0.00000
     12       7.5292     -0.00000
     13       7.5509     -0.00000
     14       8.4550     -0.00000
     15       8.8233     -0.00000
     16      10.0212      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2221      1.00000
      2      -7.4152      1.00000
      3      -5.9908      1.00000
      4      -4.1394      1.00000
      5      -1.8267      1.00000
      6       0.9669      1.00000
      7       3.8902     -0.00081
      8       6.1052     -0.00000
      9       6.6158     -0.00000
     10       7.3132     -0.00000
     11       7.3438     -0.00000
     12       7.5292     -0.00000
     13       7.5509     -0.00000
     14       8.4550     -0.00000
     15       8.8233     -0.00000
     16      10.0353      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8653      1.00000
      2      -4.0522      1.00000
      3      -2.6411      1.00000
      4      -0.8116      1.00000
      5       0.1302      1.00000
      6       0.7726      1.00000
      7       1.6828      1.00000
      8       2.6239      1.00000
      9       4.1531     -0.00000
     10       4.3576     -0.00000
     11       5.0465     -0.00000
     12       5.7827     -0.00000
     13       6.5986     -0.00000
     14       7.3717     -0.00000
     15       7.4756     -0.00000
     16       8.8419      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8653      1.00000
      2      -4.0522      1.00000
      3      -2.6411      1.00000
      4      -0.8116      1.00000
      5       0.1302      1.00000
      6       0.7726      1.00000
      7       1.6828      1.00000
      8       2.6239      1.00000
      9       4.1531     -0.00000
     10       4.3576     -0.00000
     11       5.0465     -0.00000
     12       5.7827     -0.00000
     13       6.5986     -0.00000
     14       7.3717     -0.00000
     15       7.4756     -0.00000
     16       8.8403      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8653      1.00000
      2      -4.0522      1.00000
      3      -2.6411      1.00000
      4      -0.8116      1.00000
      5       0.1302      1.00000
      6       0.7726      1.00000
      7       1.6828      1.00000
      8       2.6239      1.00000
      9       4.1531     -0.00000
     10       4.3576     -0.00000
     11       5.0465     -0.00000
     12       5.7827     -0.00000
     13       6.5986     -0.00000
     14       7.3717     -0.00000
     15       7.4756     -0.00000
     16       8.8420      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8653      1.00000
      2      -4.0522      1.00000
      3      -2.6411      1.00000
      4      -0.8116      1.00000
      5       0.1302      1.00000
      6       0.7726      1.00000
      7       1.6828      1.00000
      8       2.6239      1.00000
      9       4.1531     -0.00000
     10       4.3576     -0.00000
     11       5.0465     -0.00000
     12       5.7827     -0.00000
     13       6.5986     -0.00000
     14       7.3717     -0.00000
     15       7.4756     -0.00000
     16       8.8476      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8653      1.00000
      2      -4.0522      1.00000
      3      -2.6411      1.00000
      4      -0.8116      1.00000
      5       0.1302      1.00000
      6       0.7726      1.00000
      7       1.6828      1.00000
      8       2.6239      1.00000
      9       4.1531     -0.00000
     10       4.3576     -0.00000
     11       5.0465     -0.00000
     12       5.7827     -0.00000
     13       6.5986     -0.00000
     14       7.3717     -0.00000
     15       7.4756     -0.00000
     16       8.8407      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8653      1.00000
      2      -4.0522      1.00000
      3      -2.6411      1.00000
      4      -0.8116      1.00000
      5       0.1302      1.00000
      6       0.7726      1.00000
      7       1.6828      1.00000
      8       2.6239      1.00000
      9       4.1531     -0.00000
     10       4.3576     -0.00000
     11       5.0465     -0.00000
     12       5.7827     -0.00000
     13       6.5986     -0.00000
     14       7.3717     -0.00000
     15       7.4756     -0.00000
     16       8.8447      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6584      1.00000
      2      -0.6581      1.00000
      3      -0.6366      1.00000
      4       0.0834      1.00000
      5       0.1258      1.00000
      6       0.1272      1.00000
      7       1.1844      1.00000
      8       1.1869      1.00000
      9       1.8423      1.00000
     10       2.7496      1.00005
     11       4.1637     -0.00000
     12       4.1660     -0.00000
     13       5.9151     -0.00000
     14       5.9165     -0.00000
     15       5.9407     -0.00000
     16       8.0672     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.062  13.762  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.762  23.485  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.766  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 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  23.485   0.000  -0.003  -0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
117.514 -62.753  -0.000  -0.199  -0.000   0.000  -0.004   0.000
-62.753  33.511   0.000   0.097   0.000  -0.000   0.003  -0.000
 -0.000   0.000   2.089  -0.000  -0.000  -0.324   0.000  -0.000
 -0.199   0.097  -0.000   1.615   0.000   0.000  -0.248   0.000
 -0.000   0.000  -0.000   0.000   2.089   0.000  -0.000  -0.324
  0.000  -0.000  -0.324   0.000   0.000   0.050   0.000  -0.000
 -0.004   0.003   0.000  -0.248  -0.000   0.000   0.038   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     33.5905: real time     33.8261
    FORNL :  cpu time      0.3835: real time      0.3882
    FORCOR:  cpu time      1.9667: real time      1.9777
    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
 -----------------------------------------------------------------------------------------------
   -.273E-05 0.593E-05 0.178E+03   0.385E-13 0.250E-13 -.177E+03   0.210E-05 -.717E-05 -.992E+00
   0.857E-05 -.657E-05 0.877E+02   -.143E-14 0.286E-14 -.885E+02   -.141E-04 0.773E-05 0.841E+00
   0.959E-05 0.130E-05 0.145E-01   -.125E-12 -.730E-13 -.156E-01   -.972E-05 -.146E-05 -.154E-02
   0.166E-05 -.358E-05 -.877E+02   0.121E-12 0.720E-13 0.885E+02   -.475E-05 0.507E-05 -.842E+00
   -.646E-05 0.337E-05 -.178E+03   -.427E-13 -.237E-13 0.177E+03   0.174E-05 -.333E-05 0.997E+00
 -----------------------------------------------------------------------------------------------
   0.122E-04 -.938E-07 -.426E-02   -.971E-14 0.313E-14 0.568E-13   -.247E-04 0.845E-06 0.201E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000003     -0.000001     -0.011242
      0.00000      0.00000      2.36670        -0.000003      0.000000     -0.000273
      1.42873      0.82488      4.74767         0.000003     -0.000001     -0.002319
      2.85746      1.64976      7.12794        -0.000000      0.000001      0.000596
      0.00000      0.00000      9.49463        -0.000002     -0.000000      0.013238
 -----------------------------------------------------------------------------------
    total drift:                               -0.000013      0.000000     -0.002637


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.15387646 eV

  energy  without entropy=      -14.15243448  energy(sigma->0) =      -14.15339580
 
 d Force = 0.3112310E-04[-0.106E-04, 0.728E-04]  d Energy = 0.3590723E-04-0.478E-05
 d Force = 0.8063474E-01[ 0.797E-01, 0.816E-01]  d Ewald  = 0.8063475E-01-0.464E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.9709: real time      1.9817


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.873E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   9.2067
 eigenvalue spectrum of G is  9.2067


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      1.2645: real time      1.3322
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0336: real time      0.0337
    POTLOK:  cpu time      1.9697: real time      1.9808
    EDDIAG:  cpu time     40.7382: real time     41.0552
    CHARGE:  cpu time      0.1156: real time      0.1168
 writing wavefunctions
     LOOP+:  cpu time    552.8396: real time    558.2065


--------------------------------------- Iteration     42(   1)  ---------------------------------------


    POTLOK:  cpu time      0.7330: real time      0.7384
    SETDIJ:  cpu time      1.2483: real time      1.2536
    TRIAL :  cpu time     40.9998: real time     41.3289
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1167: real time      0.1178
    --------------------------------------------
      LOOP:  cpu time     43.1018: real time     43.4437

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7039876E-04  (-0.8513455E-04)
 number of electron      15.0000000 magnetization       0.0000010
 augmentation part       -0.0038921 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.86855477
  -Hartree energ DENC   =      -667.67058782
  -exchange      EXHF   =        33.18102610
  -V(xc)+E(xc)   XCENC  =       -83.60713913
  PAW double counting   =    104304.59967646  -104203.64496979
  entropy T*S    EENTRO =        -0.00142660
  eigenvalues    EBANDS =       -34.46032642
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15379962 eV

  energy without entropy =      -14.15237301  energy(sigma->0) =      -14.15332408
  exchange ACFDT corr.  =        -0.00324510  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7244: real time      0.7303
    SETDIJ:  cpu time      1.2468: real time      1.2518
    TRIAL :  cpu time     40.8463: real time     41.1731
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1163: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time     42.9356: real time     43.2745

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2749040E-04  (-0.5797379E-04)
 number of electron      15.0000000 magnetization       0.0000010
 augmentation part       -0.0038915 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.86855477
  -Hartree energ DENC   =      -667.74306091
  -exchange      EXHF   =        33.18113801
  -V(xc)+E(xc)   XCENC  =       -83.60709111
  PAW double counting   =    104306.04599620  -104205.09130660
  entropy T*S    EENTRO =        -0.00142958
  eigenvalues    EBANDS =       -34.38801511
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15382711 eV

  energy without entropy =      -14.15239752  energy(sigma->0) =      -14.15335058
  exchange ACFDT corr.  =        -0.00325137  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7288
    SETDIJ:  cpu time      1.2482: real time      1.2533
    TRIAL :  cpu time     40.7752: real time     41.1011
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1156: real time      0.1167
    --------------------------------------------
      LOOP:  cpu time     42.8638: real time     43.2016

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3582641E-04  (-0.1831374E-04)
 number of electron      15.0000000 magnetization       0.0000010
 augmentation part       -0.0038909 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.86855477
  -Hartree energ DENC   =      -667.77024563
  -exchange      EXHF   =        33.18114202
  -V(xc)+E(xc)   XCENC  =       -83.60708494
  PAW double counting   =    104307.40910152  -104206.45438536
  entropy T*S    EENTRO =        -0.00142568
  eigenvalues    EBANDS =       -34.36089998
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15386293 eV

  energy without entropy =      -14.15243725  energy(sigma->0) =      -14.15338771
  exchange ACFDT corr.  =        -0.00325367  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7244: real time      0.7303
    SETDIJ:  cpu time      1.2471: real time      1.2522
    TRIAL :  cpu time     40.5375: real time     40.8621
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1165: real time      0.1177
    --------------------------------------------
      LOOP:  cpu time     42.6273: real time     42.9640

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1176154E-04  (-0.1842047E-04)
 number of electron      15.0000000 magnetization       0.0000009
 augmentation part       -0.0038902 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.86855477
  -Hartree energ DENC   =      -667.74065198
  -exchange      EXHF   =        33.18104130
  -V(xc)+E(xc)   XCENC  =       -83.60712208
  PAW double counting   =    104308.73817954  -104207.78345551
  entropy T*S    EENTRO =        -0.00142233
  eigenvalues    EBANDS =       -34.39037931
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15387469 eV

  energy without entropy =      -14.15245237  energy(sigma->0) =      -14.15340059
  exchange ACFDT corr.  =        -0.00325097  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7247: real time      0.7304
    SETDIJ:  cpu time      1.2481: real time      1.2532
    TRIAL :  cpu time     40.6297: real time     40.9562
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.6460: real time     40.9691
    CHARGE:  cpu time      0.1154: real time      0.1166
    --------------------------------------------
      LOOP:  cpu time     83.3659: real time     84.0274

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7543436E-05  (-0.5327726E-05)
 number of electron      15.0000000 magnetization       0.0000008
 augmentation part       -0.0038893 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.86855477
  -Hartree energ DENC   =      -667.71242449
  -exchange      EXHF   =        33.18099185
  -V(xc)+E(xc)   XCENC  =       -83.60715037
  PAW double counting   =    104310.44936329  -104209.49463604
  entropy T*S    EENTRO =        -0.00142332
  eigenvalues    EBANDS =       -34.41852215
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15388224 eV

  energy without entropy =      -14.15245892  energy(sigma->0) =      -14.15340780
  exchange ACFDT corr.  =        -0.00324857  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.1026


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7743       2 -69.8632       3 -69.5760       4 -69.8531       5 -69.7594
 
 
 
 E-fermi :   3.3743     XC(G=0):  -5.1358     alpha+bet : -8.9779

 Fermi energy:         3.3742719195

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7300      1.00000
      2      -9.9284      1.00000
      3      -8.5091      1.00000
      4      -6.6906      1.00000
      5      -4.3961      1.00000
      6      -1.5495      1.00000
      7       1.5023      1.00000
      8       4.5506     -0.00000
      9       5.3475     -0.00000
     10       7.8928     -0.00000
     11       7.9275     -0.00000
     12      11.8723      0.00000
     13      12.1336      0.00000
     14      16.2084      0.00000
     15      16.2169      0.00000
     16      16.2293      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8957      1.00000
      2      -9.0918      1.00000
      3      -7.6704      1.00000
      4      -5.8407      1.00000
      5      -3.5345      1.00000
      6      -0.7028      1.00000
      7       2.3515      1.00000
      8       5.2719     -0.00000
      9       6.0420     -0.00000
     10       8.4650     -0.00000
     11       8.5834     -0.00000
     12       9.8275      0.00000
     13      10.3379      0.00000
     14      11.4643      0.00000
     15      12.4737      0.00000
     16      12.7684      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8957      1.00000
      2      -9.0918      1.00000
      3      -7.6704      1.00000
      4      -5.8407      1.00000
      5      -3.5345      1.00000
      6      -0.7028      1.00000
      7       2.3515      1.00000
      8       5.2719     -0.00000
      9       6.0420     -0.00000
     10       8.4650     -0.00000
     11       8.5834     -0.00000
     12       9.8275      0.00000
     13      10.3379      0.00000
     14      11.4643      0.00000
     15      12.4737      0.00000
     16      12.7685      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8957      1.00000
      2      -9.0918      1.00000
      3      -7.6704      1.00000
      4      -5.8407      1.00000
      5      -3.5345      1.00000
      6      -0.7028      1.00000
      7       2.3515      1.00000
      8       5.2719     -0.00000
      9       6.0420     -0.00000
     10       8.4650     -0.00000
     11       8.5834     -0.00000
     12       9.8275      0.00000
     13      10.3379      0.00000
     14      11.4643      0.00000
     15      12.4737      0.00000
     16      12.7686      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3891      1.00000
      2      -6.5761      1.00000
      3      -5.1516      1.00000
      4      -3.2955      1.00000
      5      -1.0007      1.00000
      6       1.6546      1.00000
      7       2.6585      1.00000
      8       3.5935     -0.03274
      9       4.8452     -0.00000
     10       5.0630     -0.00000
     11       6.5979     -0.00000
     12       7.5845     -0.00000
     13       8.1505     -0.00000
     14       8.6439     -0.00000
     15      10.4902      0.00000
     16      10.7727      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3891      1.00000
      2      -6.5761      1.00000
      3      -5.1516      1.00000
      4      -3.2955      1.00000
      5      -1.0007      1.00000
      6       1.6546      1.00000
      7       2.6585      1.00000
      8       3.5935     -0.03274
      9       4.8452     -0.00000
     10       5.0630     -0.00000
     11       6.5979     -0.00000
     12       7.5845     -0.00000
     13       8.1505     -0.00000
     14       8.6439     -0.00000
     15      10.4902      0.00000
     16      10.7727      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3891      1.00000
      2      -6.5761      1.00000
      3      -5.1516      1.00000
      4      -3.2955      1.00000
      5      -1.0007      1.00000
      6       1.6546      1.00000
      7       2.6585      1.00000
      8       3.5935     -0.03274
      9       4.8452     -0.00000
     10       5.0630     -0.00000
     11       6.5979     -0.00000
     12       7.5845     -0.00000
     13       8.1505     -0.00000
     14       8.6439     -0.00000
     15      10.4902      0.00000
     16      10.7732      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2008      1.00000
      2      -3.1946      1.00000
      3      -2.3877      1.00000
      4      -2.3591      1.00000
      5      -1.2033      1.00000
      6      -0.8160      1.00000
      7       0.7235      1.00000
      8       1.4443      1.00000
      9       3.2850      0.83718
     10       3.4409      0.22989
     11       5.7235     -0.00000
     12       6.0458     -0.00000
     13       8.2829     -0.00000
     14       8.8108     -0.00000
     15      10.4320      0.00000
     16      10.5616      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2008      1.00000
      2      -3.1946      1.00000
      3      -2.3877      1.00000
      4      -2.3591      1.00000
      5      -1.2033      1.00000
      6      -0.8160      1.00000
      7       0.7235      1.00000
      8       1.4443      1.00000
      9       3.2850      0.83717
     10       3.4409      0.22991
     11       5.7235     -0.00000
     12       6.0458     -0.00000
     13       8.2829     -0.00000
     14       8.8108     -0.00000
     15      10.4320      0.00000
     16      10.5616      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2008      1.00000
      2      -3.1946      1.00000
      3      -2.3877      1.00000
      4      -2.3591      1.00000
      5      -1.2033      1.00000
      6      -0.8160      1.00000
      7       0.7235      1.00000
      8       1.4443      1.00000
      9       3.2850      0.83717
     10       3.4409      0.22991
     11       5.7235     -0.00000
     12       6.0458     -0.00000
     13       8.2829     -0.00000
     14       8.8108     -0.00000
     15      10.4320      0.00000
     16      10.5616      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2251      1.00000
      2      -7.4164      1.00000
      3      -5.9919      1.00000
      4      -4.1406      1.00000
      5      -1.8282      1.00000
      6       0.9657      1.00000
      7       3.8890     -0.00081
      8       6.1036     -0.00000
      9       6.6138     -0.00000
     10       7.3121     -0.00000
     11       7.3416     -0.00000
     12       7.5284     -0.00000
     13       7.5523     -0.00000
     14       8.4540     -0.00000
     15       8.8220     -0.00000
     16      10.0432      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2251      1.00000
      2      -7.4164      1.00000
      3      -5.9919      1.00000
      4      -4.1406      1.00000
      5      -1.8282      1.00000
      6       0.9657      1.00000
      7       3.8890     -0.00081
      8       6.1036     -0.00000
      9       6.6138     -0.00000
     10       7.3121     -0.00000
     11       7.3416     -0.00000
     12       7.5284     -0.00000
     13       7.5523     -0.00000
     14       8.4540     -0.00000
     15       8.8220     -0.00000
     16      10.0366      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2251      1.00000
      2      -7.4164      1.00000
      3      -5.9919      1.00000
      4      -4.1406      1.00000
      5      -1.8282      1.00000
      6       0.9657      1.00000
      7       3.8890     -0.00081
      8       6.1036     -0.00000
      9       6.6138     -0.00000
     10       7.3121     -0.00000
     11       7.3416     -0.00000
     12       7.5284     -0.00000
     13       7.5523     -0.00000
     14       8.4540     -0.00000
     15       8.8220     -0.00000
     16      10.0334      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8683      1.00000
      2      -4.0533      1.00000
      3      -2.6422      1.00000
      4      -0.8129      1.00000
      5       0.1271      1.00000
      6       0.7714      1.00000
      7       1.6817      1.00000
      8       2.6228      1.00000
      9       4.1522     -0.00000
     10       4.3556     -0.00000
     11       5.0439     -0.00000
     12       5.7816     -0.00000
     13       6.5980     -0.00000
     14       7.3706     -0.00000
     15       7.4738     -0.00000
     16       8.8411      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8683      1.00000
      2      -4.0533      1.00000
      3      -2.6422      1.00000
      4      -0.8129      1.00000
      5       0.1271      1.00000
      6       0.7714      1.00000
      7       1.6817      1.00000
      8       2.6228      1.00000
      9       4.1522     -0.00000
     10       4.3556     -0.00000
     11       5.0439     -0.00000
     12       5.7816     -0.00000
     13       6.5980     -0.00000
     14       7.3706     -0.00000
     15       7.4738     -0.00000
     16       8.8411      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8683      1.00000
      2      -4.0533      1.00000
      3      -2.6422      1.00000
      4      -0.8129      1.00000
      5       0.1271      1.00000
      6       0.7714      1.00000
      7       1.6817      1.00000
      8       2.6228      1.00000
      9       4.1522     -0.00000
     10       4.3556     -0.00000
     11       5.0439     -0.00000
     12       5.7816     -0.00000
     13       6.5980     -0.00000
     14       7.3706     -0.00000
     15       7.4738     -0.00000
     16       8.8747      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8683      1.00000
      2      -4.0533      1.00000
      3      -2.6422      1.00000
      4      -0.8129      1.00000
      5       0.1271      1.00000
      6       0.7714      1.00000
      7       1.6817      1.00000
      8       2.6228      1.00000
      9       4.1522     -0.00000
     10       4.3556     -0.00000
     11       5.0439     -0.00000
     12       5.7816     -0.00000
     13       6.5980     -0.00000
     14       7.3706     -0.00000
     15       7.4738     -0.00000
     16       8.8387      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8683      1.00000
      2      -4.0533      1.00000
      3      -2.6422      1.00000
      4      -0.8129      1.00000
      5       0.1271      1.00000
      6       0.7714      1.00000
      7       1.6817      1.00000
      8       2.6228      1.00000
      9       4.1522     -0.00000
     10       4.3556     -0.00000
     11       5.0439     -0.00000
     12       5.7816     -0.00000
     13       6.5980     -0.00000
     14       7.3706     -0.00000
     15       7.4738     -0.00000
     16       8.8849      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8683      1.00000
      2      -4.0533      1.00000
      3      -2.6422      1.00000
      4      -0.8129      1.00000
      5       0.1271      1.00000
      6       0.7714      1.00000
      7       1.6817      1.00000
      8       2.6228      1.00000
      9       4.1522     -0.00000
     10       4.3556     -0.00000
     11       5.0439     -0.00000
     12       5.7816     -0.00000
     13       6.5980     -0.00000
     14       7.3706     -0.00000
     15       7.4738     -0.00000
     16       8.9158      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6626      1.00000
      2      -0.6600      1.00000
      3      -0.6396      1.00000
      4       0.0818      1.00000
      5       0.1238      1.00000
      6       0.1275      1.00000
      7       1.1820      1.00000
      8       1.1862      1.00000
      9       1.8419      1.00000
     10       2.7488      1.00005
     11       4.1605     -0.00000
     12       4.1665     -0.00000
     13       5.9140     -0.00000
     14       5.9155     -0.00000
     15       5.9383     -0.00000
     16       8.0663     -0.00000
 Fermi energy:         3.3742719195

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7300      1.00000
      2      -9.9284      1.00000
      3      -8.5091      1.00000
      4      -6.6906      1.00000
      5      -4.3961      1.00000
      6      -1.5495      1.00000
      7       1.5023      1.00000
      8       4.5506     -0.00000
      9       5.3475     -0.00000
     10       7.8928     -0.00000
     11       7.9275     -0.00000
     12      11.8723      0.00000
     13      12.1336      0.00000
     14      16.2084      0.00000
     15      16.2143      0.00000
     16      16.2294      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8957      1.00000
      2      -9.0918      1.00000
      3      -7.6704      1.00000
      4      -5.8407      1.00000
      5      -3.5345      1.00000
      6      -0.7028      1.00000
      7       2.3515      1.00000
      8       5.2719     -0.00000
      9       6.0420     -0.00000
     10       8.4650     -0.00000
     11       8.5834     -0.00000
     12       9.8275      0.00000
     13      10.3379      0.00000
     14      11.4643      0.00000
     15      12.4737      0.00000
     16      12.7687      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8957      1.00000
      2      -9.0918      1.00000
      3      -7.6704      1.00000
      4      -5.8407      1.00000
      5      -3.5345      1.00000
      6      -0.7028      1.00000
      7       2.3515      1.00000
      8       5.2719     -0.00000
      9       6.0420     -0.00000
     10       8.4650     -0.00000
     11       8.5834     -0.00000
     12       9.8275      0.00000
     13      10.3379      0.00000
     14      11.4643      0.00000
     15      12.4737      0.00000
     16      12.7685      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8957      1.00000
      2      -9.0918      1.00000
      3      -7.6704      1.00000
      4      -5.8407      1.00000
      5      -3.5345      1.00000
      6      -0.7028      1.00000
      7       2.3515      1.00000
      8       5.2719     -0.00000
      9       6.0420     -0.00000
     10       8.4650     -0.00000
     11       8.5834     -0.00000
     12       9.8275      0.00000
     13      10.3379      0.00000
     14      11.4643      0.00000
     15      12.4737      0.00000
     16      12.7685      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3891      1.00000
      2      -6.5761      1.00000
      3      -5.1516      1.00000
      4      -3.2955      1.00000
      5      -1.0007      1.00000
      6       1.6546      1.00000
      7       2.6585      1.00000
      8       3.5935     -0.03274
      9       4.8452     -0.00000
     10       5.0630     -0.00000
     11       6.5979     -0.00000
     12       7.5845     -0.00000
     13       8.1505     -0.00000
     14       8.6439     -0.00000
     15      10.4902      0.00000
     16      10.7729      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3891      1.00000
      2      -6.5761      1.00000
      3      -5.1516      1.00000
      4      -3.2955      1.00000
      5      -1.0007      1.00000
      6       1.6546      1.00000
      7       2.6585      1.00000
      8       3.5935     -0.03274
      9       4.8452     -0.00000
     10       5.0630     -0.00000
     11       6.5979     -0.00000
     12       7.5845     -0.00000
     13       8.1505     -0.00000
     14       8.6439     -0.00000
     15      10.4902      0.00000
     16      10.7727      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3891      1.00000
      2      -6.5761      1.00000
      3      -5.1516      1.00000
      4      -3.2955      1.00000
      5      -1.0007      1.00000
      6       1.6546      1.00000
      7       2.6585      1.00000
      8       3.5935     -0.03274
      9       4.8452     -0.00000
     10       5.0630     -0.00000
     11       6.5979     -0.00000
     12       7.5845     -0.00000
     13       8.1505     -0.00000
     14       8.6439     -0.00000
     15      10.4902      0.00000
     16      10.7728      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2008      1.00000
      2      -3.1946      1.00000
      3      -2.3877      1.00000
      4      -2.3591      1.00000
      5      -1.2033      1.00000
      6      -0.8160      1.00000
      7       0.7235      1.00000
      8       1.4443      1.00000
      9       3.2850      0.83717
     10       3.4409      0.22990
     11       5.7235     -0.00000
     12       6.0458     -0.00000
     13       8.2829     -0.00000
     14       8.8108     -0.00000
     15      10.4320      0.00000
     16      10.5616      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2008      1.00000
      2      -3.1946      1.00000
      3      -2.3877      1.00000
      4      -2.3591      1.00000
      5      -1.2033      1.00000
      6      -0.8160      1.00000
      7       0.7235      1.00000
      8       1.4443      1.00000
      9       3.2850      0.83718
     10       3.4409      0.22989
     11       5.7235     -0.00000
     12       6.0458     -0.00000
     13       8.2829     -0.00000
     14       8.8108     -0.00000
     15      10.4320      0.00000
     16      10.5616      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2008      1.00000
      2      -3.1946      1.00000
      3      -2.3877      1.00000
      4      -2.3591      1.00000
      5      -1.2033      1.00000
      6      -0.8160      1.00000
      7       0.7235      1.00000
      8       1.4443      1.00000
      9       3.2850      0.83718
     10       3.4409      0.22989
     11       5.7235     -0.00000
     12       6.0458     -0.00000
     13       8.2829     -0.00000
     14       8.8108     -0.00000
     15      10.4320      0.00000
     16      10.5616      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2251      1.00000
      2      -7.4164      1.00000
      3      -5.9919      1.00000
      4      -4.1406      1.00000
      5      -1.8282      1.00000
      6       0.9657      1.00000
      7       3.8890     -0.00081
      8       6.1036     -0.00000
      9       6.6138     -0.00000
     10       7.3121     -0.00000
     11       7.3416     -0.00000
     12       7.5284     -0.00000
     13       7.5524     -0.00000
     14       8.4540     -0.00000
     15       8.8220     -0.00000
     16      10.0223      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2251      1.00000
      2      -7.4164      1.00000
      3      -5.9919      1.00000
      4      -4.1406      1.00000
      5      -1.8282      1.00000
      6       0.9657      1.00000
      7       3.8890     -0.00081
      8       6.1036     -0.00000
      9       6.6138     -0.00000
     10       7.3121     -0.00000
     11       7.3416     -0.00000
     12       7.5284     -0.00000
     13       7.5524     -0.00000
     14       8.4540     -0.00000
     15       8.8220     -0.00000
     16      10.0211      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2251      1.00000
      2      -7.4164      1.00000
      3      -5.9919      1.00000
      4      -4.1406      1.00000
      5      -1.8282      1.00000
      6       0.9657      1.00000
      7       3.8890     -0.00081
      8       6.1036     -0.00000
      9       6.6138     -0.00000
     10       7.3121     -0.00000
     11       7.3416     -0.00000
     12       7.5284     -0.00000
     13       7.5524     -0.00000
     14       8.4540     -0.00000
     15       8.8220     -0.00000
     16      10.0360      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8683      1.00000
      2      -4.0533      1.00000
      3      -2.6422      1.00000
      4      -0.8129      1.00000
      5       0.1271      1.00000
      6       0.7714      1.00000
      7       1.6817      1.00000
      8       2.6228      1.00000
      9       4.1522     -0.00000
     10       4.3556     -0.00000
     11       5.0439     -0.00000
     12       5.7816     -0.00000
     13       6.5980     -0.00000
     14       7.3706     -0.00000
     15       7.4738     -0.00000
     16       8.8402      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8683      1.00000
      2      -4.0533      1.00000
      3      -2.6422      1.00000
      4      -0.8129      1.00000
      5       0.1271      1.00000
      6       0.7714      1.00000
      7       1.6817      1.00000
      8       2.6228      1.00000
      9       4.1522     -0.00000
     10       4.3556     -0.00000
     11       5.0439     -0.00000
     12       5.7816     -0.00000
     13       6.5980     -0.00000
     14       7.3706     -0.00000
     15       7.4738     -0.00000
     16       8.8386      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8683      1.00000
      2      -4.0533      1.00000
      3      -2.6422      1.00000
      4      -0.8129      1.00000
      5       0.1271      1.00000
      6       0.7714      1.00000
      7       1.6817      1.00000
      8       2.6228      1.00000
      9       4.1522     -0.00000
     10       4.3556     -0.00000
     11       5.0439     -0.00000
     12       5.7816     -0.00000
     13       6.5980     -0.00000
     14       7.3706     -0.00000
     15       7.4738     -0.00000
     16       8.8402      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8683      1.00000
      2      -4.0533      1.00000
      3      -2.6422      1.00000
      4      -0.8129      1.00000
      5       0.1271      1.00000
      6       0.7714      1.00000
      7       1.6817      1.00000
      8       2.6228      1.00000
      9       4.1522     -0.00000
     10       4.3556     -0.00000
     11       5.0439     -0.00000
     12       5.7816     -0.00000
     13       6.5980     -0.00000
     14       7.3706     -0.00000
     15       7.4738     -0.00000
     16       8.8459      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8683      1.00000
      2      -4.0533      1.00000
      3      -2.6422      1.00000
      4      -0.8129      1.00000
      5       0.1271      1.00000
      6       0.7714      1.00000
      7       1.6817      1.00000
      8       2.6228      1.00000
      9       4.1522     -0.00000
     10       4.3556     -0.00000
     11       5.0439     -0.00000
     12       5.7816     -0.00000
     13       6.5980     -0.00000
     14       7.3706     -0.00000
     15       7.4738     -0.00000
     16       8.8389      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8683      1.00000
      2      -4.0533      1.00000
      3      -2.6422      1.00000
      4      -0.8129      1.00000
      5       0.1271      1.00000
      6       0.7714      1.00000
      7       1.6817      1.00000
      8       2.6228      1.00000
      9       4.1522     -0.00000
     10       4.3556     -0.00000
     11       5.0439     -0.00000
     12       5.7816     -0.00000
     13       6.5980     -0.00000
     14       7.3706     -0.00000
     15       7.4738     -0.00000
     16       8.8429      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6626      1.00000
      2      -0.6600      1.00000
      3      -0.6396      1.00000
      4       0.0818      1.00000
      5       0.1238      1.00000
      6       0.1275      1.00000
      7       1.1820      1.00000
      8       1.1862      1.00000
      9       1.8419      1.00000
     10       2.7488      1.00005
     11       4.1605     -0.00000
     12       4.1665     -0.00000
     13       5.9140     -0.00000
     14       5.9155     -0.00000
     15       5.9383     -0.00000
     16       8.0661     -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   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469   0.000  -0.000  15.766   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.758
 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   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469   0.000  -0.000  15.766   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
117.535 -62.765  -0.000  -0.195   0.000   0.000  -0.004  -0.000
-62.765  33.517   0.000   0.095  -0.000  -0.000   0.004   0.000
 -0.000   0.000   2.089  -0.000  -0.000  -0.324   0.000  -0.000
 -0.195   0.095  -0.000   1.615  -0.000   0.000  -0.248   0.000
  0.000  -0.000  -0.000  -0.000   2.089   0.000   0.000  -0.324
  0.000  -0.000  -0.324   0.000   0.000   0.050  -0.000  -0.000
 -0.004   0.004   0.000  -0.248   0.000  -0.000   0.038  -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     33.4204: real time     33.6549
    FORNL :  cpu time      0.3828: real time      0.3875
    FORCOR:  cpu time      1.9691: 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
 -----------------------------------------------------------------------------------------------
   0.323E-04 -.613E-06 0.178E+03   0.419E-13 0.300E-13 -.177E+03   -.389E-04 0.105E-05 -.997E+00
   0.376E-05 0.350E-06 0.877E+02   -.525E-14 -.579E-14 -.885E+02   0.422E-05 -.314E-05 0.845E+00
   0.447E-05 -.365E-05 -.575E-01   -.121E-12 -.713E-13 0.513E-01   -.836E-05 0.251E-05 0.125E-01
   0.170E-05 0.387E-06 -.877E+02   0.118E-12 0.742E-13 0.885E+02   0.295E-05 -.277E-05 -.838E+00
   0.102E-04 -.119E-05 -.178E+03   -.430E-13 -.240E-13 0.177E+03   -.143E-04 0.148E-05 0.987E+00
 -----------------------------------------------------------------------------------------------
   0.543E-04 -.486E-05 0.306E-03   -.971E-14 0.313E-14 -.568E-13   -.544E-04 -.868E-06 0.107E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000005      0.000002     -0.019402
      0.00000      0.00000      2.36576         0.000008     -0.000002     -0.001733
      1.42873      0.82488      4.74589        -0.000003      0.000000      0.004124
      2.85746      1.64976      7.12714         0.000004     -0.000002      0.006751
      0.00000      0.00000      9.49515        -0.000004      0.000001      0.010259
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000006      0.011973


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.15388224 eV

  energy  without entropy=      -14.15245892  energy(sigma->0) =      -14.15340780
 
 d Force = 0.2521570E-05[-0.579E-05, 0.108E-04]  d Energy = 0.5776164E-05-0.325E-05
 d Force = 0.1044889E+00[ 0.104E+00, 0.105E+00]  d Ewald  = 0.1044889E+00-0.781E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.9700: real time      1.9807


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.824E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.8109
 eigenvalue spectrum of G is  3.8109


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0061: real time      0.0663
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0346: real time      0.0347
    POTLOK:  cpu time      1.9718: real time      1.9828
    EDDIAG:  cpu time     40.3694: real time     40.6925
    CHARGE:  cpu time      0.1162: real time      0.1174
 writing wavefunctions
     LOOP+:  cpu time    335.3860: real time    338.2072


--------------------------------------- Iteration     43(   1)  ---------------------------------------


    POTLOK:  cpu time      0.7245: real time      0.7297
    SETDIJ:  cpu time      1.2422: real time      1.2474
    TRIAL :  cpu time     41.2712: real time     41.5971
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1167: real time      0.1178
    --------------------------------------------
      LOOP:  cpu time     43.3586: real time     43.6970

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5608449E-04  (-0.2087903E-03)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0038918 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.79418954
  -Hartree energ DENC   =      -667.84729019
  -exchange      EXHF   =        33.18135902
  -V(xc)+E(xc)   XCENC  =       -83.60697967
  PAW double counting   =    104313.36482193  -104212.41011360
  entropy T*S    EENTRO =        -0.00142015
  eigenvalues    EBANDS =       -34.20974445
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15381861 eV

  energy without entropy =      -14.15239845  energy(sigma->0) =      -14.15334522
  exchange ACFDT corr.  =        -0.00326567  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7243: real time      0.7299
    SETDIJ:  cpu time      1.2394: real time      1.2445
    TRIAL :  cpu time     41.0008: real time     41.3284
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1168: real time      0.1179
    --------------------------------------------
      LOOP:  cpu time     43.0830: real time     43.4225

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2317286E-04  (-0.9495500E-04)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0038908 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.79418954
  -Hartree energ DENC   =      -667.65298763
  -exchange      EXHF   =        33.18079253
  -V(xc)+E(xc)   XCENC  =       -83.60720364
  PAW double counting   =    104312.40900854  -104211.45427518
  entropy T*S    EENTRO =        -0.00140885
  eigenvalues    EBANDS =       -34.40333002
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15384178 eV

  energy without entropy =      -14.15243294  energy(sigma->0) =      -14.15337217
  exchange ACFDT corr.  =        -0.00324775  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7243: real time      0.7298
    SETDIJ:  cpu time      1.2361: real time      1.2415
    TRIAL :  cpu time     41.1519: real time     41.4788
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1165: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time     43.2306: real time     43.5695

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3982997E-04  (-0.1107881E-04)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0038900 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.79418954
  -Hartree energ DENC   =      -667.56595566
  -exchange      EXHF   =        33.18047955
  -V(xc)+E(xc)   XCENC  =       -83.60732683
  PAW double counting   =    104312.98304608  -104212.02829408
  entropy T*S    EENTRO =        -0.00141640
  eigenvalues    EBANDS =       -34.48999561
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15388161 eV

  energy without entropy =      -14.15246522  energy(sigma->0) =      -14.15340948
  exchange ACFDT corr.  =        -0.00323984  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7247: real time      0.7299
    SETDIJ:  cpu time      1.2374: real time      1.2423
    TRIAL :  cpu time     41.1142: real time     41.4398
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1169: real time      0.1181
    --------------------------------------------
      LOOP:  cpu time     43.1949: real time     43.5318

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1570297E-06  (-0.3673869E-04)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0038894 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.79418954
  -Hartree energ DENC   =      -667.62434255
  -exchange      EXHF   =        33.18055086
  -V(xc)+E(xc)   XCENC  =       -83.60729846
  PAW double counting   =    104315.08810878  -104214.13335688
  entropy T*S    EENTRO =        -0.00142518
  eigenvalues    EBANDS =       -34.43170090
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15388177 eV

  energy without entropy =      -14.15245659  energy(sigma->0) =      -14.15340671
  exchange ACFDT corr.  =        -0.00324533  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7240: real time      0.7294
    SETDIJ:  cpu time      1.2465: real time      1.2527
    TRIAL :  cpu time     40.9244: real time     41.2503
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.7880: real time     41.1104
    CHARGE:  cpu time      0.1163: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time     83.8011: real time     84.4622

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6569608E-05  (-0.6972656E-05)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0038890 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.79418954
  -Hartree energ DENC   =      -667.69086877
  -exchange      EXHF   =        33.18070033
  -V(xc)+E(xc)   XCENC  =       -83.60724367
  PAW double counting   =    104317.31389174  -104216.35915049
  entropy T*S    EENTRO =        -0.00142529
  eigenvalues    EBANDS =       -34.36535717
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15388834 eV

  energy without entropy =      -14.15246305  energy(sigma->0) =      -14.15341324
  exchange ACFDT corr.  =        -0.00325163  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.0118


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7835       2 -69.8625       3 -69.5652       4 -69.8416       5 -69.7560
 
 
 
 E-fermi :   3.3740     XC(G=0):  -5.1358     alpha+bet : -8.9779

 Fermi energy:         3.3739890118

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7231      1.00000
      2      -9.9253      1.00000
      3      -8.5063      1.00000
      4      -6.6884      1.00000
      5      -4.3940      1.00000
      6      -1.5473      1.00000
      7       1.5037      1.00000
      8       4.5502     -0.00000
      9       5.3432     -0.00000
     10       7.8905     -0.00000
     11       7.9262     -0.00000
     12      11.8712      0.00000
     13      12.1327      0.00000
     14      16.2146      0.00000
     15      16.2235      0.00000
     16      16.2368      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8888      1.00000
      2      -9.0887      1.00000
      3      -7.6676      1.00000
      4      -5.8384      1.00000
      5      -3.5323      1.00000
      6      -0.7006      1.00000
      7       2.3529      1.00000
      8       5.2716     -0.00000
      9       6.0378     -0.00000
     10       8.4640     -0.00000
     11       8.5815     -0.00000
     12       9.8339      0.00000
     13      10.3406      0.00000
     14      11.4669      0.00000
     15      12.4731      0.00000
     16      12.7691      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8888      1.00000
      2      -9.0887      1.00000
      3      -7.6676      1.00000
      4      -5.8384      1.00000
      5      -3.5323      1.00000
      6      -0.7006      1.00000
      7       2.3529      1.00000
      8       5.2716     -0.00000
      9       6.0378     -0.00000
     10       8.4640     -0.00000
     11       8.5815     -0.00000
     12       9.8339      0.00000
     13      10.3406      0.00000
     14      11.4669      0.00000
     15      12.4731      0.00000
     16      12.7692      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8888      1.00000
      2      -9.0887      1.00000
      3      -7.6676      1.00000
      4      -5.8384      1.00000
      5      -3.5323      1.00000
      6      -0.7006      1.00000
      7       2.3529      1.00000
      8       5.2716     -0.00000
      9       6.0378     -0.00000
     10       8.4640     -0.00000
     11       8.5815     -0.00000
     12       9.8339      0.00000
     13      10.3406      0.00000
     14      11.4669      0.00000
     15      12.4731      0.00000
     16      12.7692      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3822      1.00000
      2      -6.5730      1.00000
      3      -5.1487      1.00000
      4      -3.2931      1.00000
      5      -0.9985      1.00000
      6       1.6576      1.00000
      7       2.6643      1.00000
      8       3.5962     -0.03283
      9       4.8465     -0.00000
     10       5.0663     -0.00000
     11       6.6002     -0.00000
     12       7.5843     -0.00000
     13       8.1464     -0.00000
     14       8.6460     -0.00000
     15      10.4890      0.00000
     16      10.7714      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3822      1.00000
      2      -6.5730      1.00000
      3      -5.1487      1.00000
      4      -3.2931      1.00000
      5      -0.9985      1.00000
      6       1.6576      1.00000
      7       2.6643      1.00000
      8       3.5962     -0.03283
      9       4.8465     -0.00000
     10       5.0663     -0.00000
     11       6.6002     -0.00000
     12       7.5843     -0.00000
     13       8.1464     -0.00000
     14       8.6460     -0.00000
     15      10.4890      0.00000
     16      10.7714      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3822      1.00000
      2      -6.5730      1.00000
      3      -5.1487      1.00000
      4      -3.2931      1.00000
      5      -0.9985      1.00000
      6       1.6576      1.00000
      7       2.6643      1.00000
      8       3.5962     -0.03283
      9       4.8465     -0.00000
     10       5.0663     -0.00000
     11       6.6002     -0.00000
     12       7.5843     -0.00000
     13       8.1464     -0.00000
     14       8.6460     -0.00000
     15      10.4890      0.00000
     16      10.7718      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.1940      1.00000
      2      -3.1876      1.00000
      3      -2.3850      1.00000
      4      -2.3555      1.00000
      5      -1.1998      1.00000
      6      -0.8138      1.00000
      7       0.7254      1.00000
      8       1.4467      1.00000
      9       3.2863      0.83692
     10       3.4440      0.23032
     11       5.7253     -0.00000
     12       6.0482     -0.00000
     13       8.2842     -0.00000
     14       8.8121     -0.00000
     15      10.4389      0.00000
     16      10.5630      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1940      1.00000
      2      -3.1876      1.00000
      3      -2.3850      1.00000
      4      -2.3555      1.00000
      5      -1.1998      1.00000
      6      -0.8138      1.00000
      7       0.7254      1.00000
      8       1.4466      1.00000
      9       3.2863      0.83692
     10       3.4440      0.23033
     11       5.7253     -0.00000
     12       6.0482     -0.00000
     13       8.2842     -0.00000
     14       8.8121     -0.00000
     15      10.4389      0.00000
     16      10.5630      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1940      1.00000
      2      -3.1876      1.00000
      3      -2.3850      1.00000
      4      -2.3555      1.00000
      5      -1.1998      1.00000
      6      -0.8138      1.00000
      7       0.7254      1.00000
      8       1.4467      1.00000
      9       3.2863      0.83691
     10       3.4440      0.23034
     11       5.7253     -0.00000
     12       6.0482     -0.00000
     13       8.2842     -0.00000
     14       8.8121     -0.00000
     15      10.4389      0.00000
     16      10.5630      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2182      1.00000
      2      -7.4132      1.00000
      3      -5.9891      1.00000
      4      -4.1383      1.00000
      5      -1.8260      1.00000
      6       0.9680      1.00000
      7       3.8906     -0.00081
      8       6.1070     -0.00000
      9       6.6185     -0.00000
     10       7.3148     -0.00000
     11       7.3460     -0.00000
     12       7.5307     -0.00000
     13       7.5494     -0.00000
     14       8.4565     -0.00000
     15       8.8249     -0.00000
     16      10.0412      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2182      1.00000
      2      -7.4132      1.00000
      3      -5.9891      1.00000
      4      -4.1383      1.00000
      5      -1.8260      1.00000
      6       0.9680      1.00000
      7       3.8906     -0.00081
      8       6.1070     -0.00000
      9       6.6185     -0.00000
     10       7.3148     -0.00000
     11       7.3460     -0.00000
     12       7.5307     -0.00000
     13       7.5494     -0.00000
     14       8.4565     -0.00000
     15       8.8249     -0.00000
     16      10.0349      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2182      1.00000
      2      -7.4132      1.00000
      3      -5.9891      1.00000
      4      -4.1383      1.00000
      5      -1.8260      1.00000
      6       0.9680      1.00000
      7       3.8906     -0.00081
      8       6.1070     -0.00000
      9       6.6185     -0.00000
     10       7.3148     -0.00000
     11       7.3460     -0.00000
     12       7.5307     -0.00000
     13       7.5494     -0.00000
     14       8.4565     -0.00000
     15       8.8249     -0.00000
     16      10.0318      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8614      1.00000
      2      -4.0502      1.00000
      3      -2.6394      1.00000
      4      -0.8105      1.00000
      5       0.1343      1.00000
      6       0.7744      1.00000
      7       1.6837      1.00000
      8       2.6253      1.00000
      9       4.1541     -0.00000
     10       4.3593     -0.00000
     11       5.0499     -0.00000
     12       5.7841     -0.00000
     13       6.5989     -0.00000
     14       7.3720     -0.00000
     15       7.4772     -0.00000
     16       8.8439      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8614      1.00000
      2      -4.0502      1.00000
      3      -2.6394      1.00000
      4      -0.8105      1.00000
      5       0.1343      1.00000
      6       0.7744      1.00000
      7       1.6837      1.00000
      8       2.6253      1.00000
      9       4.1541     -0.00000
     10       4.3593     -0.00000
     11       5.0499     -0.00000
     12       5.7841     -0.00000
     13       6.5989     -0.00000
     14       7.3720     -0.00000
     15       7.4772     -0.00000
     16       8.8438      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8614      1.00000
      2      -4.0502      1.00000
      3      -2.6394      1.00000
      4      -0.8105      1.00000
      5       0.1343      1.00000
      6       0.7744      1.00000
      7       1.6837      1.00000
      8       2.6253      1.00000
      9       4.1541     -0.00000
     10       4.3593     -0.00000
     11       5.0499     -0.00000
     12       5.7841     -0.00000
     13       6.5989     -0.00000
     14       7.3720     -0.00000
     15       7.4772     -0.00000
     16       8.8759      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8614      1.00000
      2      -4.0502      1.00000
      3      -2.6394      1.00000
      4      -0.8105      1.00000
      5       0.1343      1.00000
      6       0.7744      1.00000
      7       1.6837      1.00000
      8       2.6253      1.00000
      9       4.1541     -0.00000
     10       4.3593     -0.00000
     11       5.0499     -0.00000
     12       5.7841     -0.00000
     13       6.5989     -0.00000
     14       7.3720     -0.00000
     15       7.4772     -0.00000
     16       8.8416      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8614      1.00000
      2      -4.0502      1.00000
      3      -2.6394      1.00000
      4      -0.8105      1.00000
      5       0.1343      1.00000
      6       0.7744      1.00000
      7       1.6837      1.00000
      8       2.6253      1.00000
      9       4.1541     -0.00000
     10       4.3593     -0.00000
     11       5.0499     -0.00000
     12       5.7841     -0.00000
     13       6.5989     -0.00000
     14       7.3720     -0.00000
     15       7.4772     -0.00000
     16       8.8868      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8614      1.00000
      2      -4.0502      1.00000
      3      -2.6394      1.00000
      4      -0.8105      1.00000
      5       0.1343      1.00000
      6       0.7744      1.00000
      7       1.6837      1.00000
      8       2.6253      1.00000
      9       4.1541     -0.00000
     10       4.3593     -0.00000
     11       5.0499     -0.00000
     12       5.7841     -0.00000
     13       6.5989     -0.00000
     14       7.3720     -0.00000
     15       7.4772     -0.00000
     16       8.9173      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6563      1.00000
      2      -0.6523      1.00000
      3      -0.6327      1.00000
      4       0.0859      1.00000
      5       0.1255      1.00000
      6       0.1309      1.00000
      7       1.1852      1.00000
      8       1.1910      1.00000
      9       1.8431      1.00000
     10       2.7502      1.00005
     11       4.1607     -0.00000
     12       4.1708     -0.00000
     13       5.9159     -0.00000
     14       5.9161     -0.00000
     15       5.9422     -0.00000
     16       8.0678     -0.00000
 Fermi energy:         3.3739890118

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7231      1.00000
      2      -9.9253      1.00000
      3      -8.5063      1.00000
      4      -6.6884      1.00000
      5      -4.3940      1.00000
      6      -1.5473      1.00000
      7       1.5037      1.00000
      8       4.5502     -0.00000
      9       5.3432     -0.00000
     10       7.8905     -0.00000
     11       7.9262     -0.00000
     12      11.8712      0.00000
     13      12.1327      0.00000
     14      16.2146      0.00000
     15      16.2208      0.00000
     16      16.2369      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8888      1.00000
      2      -9.0887      1.00000
      3      -7.6676      1.00000
      4      -5.8384      1.00000
      5      -3.5323      1.00000
      6      -0.7006      1.00000
      7       2.3529      1.00000
      8       5.2716     -0.00000
      9       6.0377     -0.00000
     10       8.4640     -0.00000
     11       8.5815     -0.00000
     12       9.8339      0.00000
     13      10.3406      0.00000
     14      11.4669      0.00000
     15      12.4731      0.00000
     16      12.7693      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8888      1.00000
      2      -9.0887      1.00000
      3      -7.6676      1.00000
      4      -5.8384      1.00000
      5      -3.5323      1.00000
      6      -0.7006      1.00000
      7       2.3529      1.00000
      8       5.2716     -0.00000
      9       6.0377     -0.00000
     10       8.4640     -0.00000
     11       8.5815     -0.00000
     12       9.8339      0.00000
     13      10.3406      0.00000
     14      11.4669      0.00000
     15      12.4731      0.00000
     16      12.7692      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8888      1.00000
      2      -9.0887      1.00000
      3      -7.6676      1.00000
      4      -5.8384      1.00000
      5      -3.5323      1.00000
      6      -0.7006      1.00000
      7       2.3529      1.00000
      8       5.2716     -0.00000
      9       6.0377     -0.00000
     10       8.4640     -0.00000
     11       8.5815     -0.00000
     12       9.8339      0.00000
     13      10.3406      0.00000
     14      11.4669      0.00000
     15      12.4731      0.00000
     16      12.7692      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3822      1.00000
      2      -6.5730      1.00000
      3      -5.1487      1.00000
      4      -3.2931      1.00000
      5      -0.9985      1.00000
      6       1.6576      1.00000
      7       2.6643      1.00000
      8       3.5962     -0.03283
      9       4.8465     -0.00000
     10       5.0663     -0.00000
     11       6.6002     -0.00000
     12       7.5843     -0.00000
     13       8.1464     -0.00000
     14       8.6460     -0.00000
     15      10.4890      0.00000
     16      10.7716      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3822      1.00000
      2      -6.5730      1.00000
      3      -5.1487      1.00000
      4      -3.2931      1.00000
      5      -0.9985      1.00000
      6       1.6576      1.00000
      7       2.6643      1.00000
      8       3.5962     -0.03283
      9       4.8465     -0.00000
     10       5.0663     -0.00000
     11       6.6002     -0.00000
     12       7.5843     -0.00000
     13       8.1464     -0.00000
     14       8.6460     -0.00000
     15      10.4890      0.00000
     16      10.7714      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3822      1.00000
      2      -6.5730      1.00000
      3      -5.1487      1.00000
      4      -3.2931      1.00000
      5      -0.9985      1.00000
      6       1.6576      1.00000
      7       2.6643      1.00000
      8       3.5962     -0.03283
      9       4.8465     -0.00000
     10       5.0663     -0.00000
     11       6.6002     -0.00000
     12       7.5843     -0.00000
     13       8.1464     -0.00000
     14       8.6460     -0.00000
     15      10.4890      0.00000
     16      10.7714      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.1940      1.00000
      2      -3.1876      1.00000
      3      -2.3850      1.00000
      4      -2.3555      1.00000
      5      -1.1998      1.00000
      6      -0.8138      1.00000
      7       0.7254      1.00000
      8       1.4466      1.00000
      9       3.2863      0.83692
     10       3.4440      0.23034
     11       5.7253     -0.00000
     12       6.0482     -0.00000
     13       8.2842     -0.00000
     14       8.8121     -0.00000
     15      10.4389      0.00000
     16      10.5630      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1940      1.00000
      2      -3.1876      1.00000
      3      -2.3850      1.00000
      4      -2.3555      1.00000
      5      -1.1998      1.00000
      6      -0.8138      1.00000
      7       0.7254      1.00000
      8       1.4466      1.00000
      9       3.2863      0.83692
     10       3.4440      0.23033
     11       5.7253     -0.00000
     12       6.0482     -0.00000
     13       8.2842     -0.00000
     14       8.8121     -0.00000
     15      10.4389      0.00000
     16      10.5630      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1940      1.00000
      2      -3.1876      1.00000
      3      -2.3850      1.00000
      4      -2.3555      1.00000
      5      -1.1998      1.00000
      6      -0.8138      1.00000
      7       0.7254      1.00000
      8       1.4466      1.00000
      9       3.2862      0.83693
     10       3.4440      0.23033
     11       5.7253     -0.00000
     12       6.0482     -0.00000
     13       8.2842     -0.00000
     14       8.8121     -0.00000
     15      10.4389      0.00000
     16      10.5630      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2182      1.00000
      2      -7.4132      1.00000
      3      -5.9891      1.00000
      4      -4.1383      1.00000
      5      -1.8260      1.00000
      6       0.9680      1.00000
      7       3.8906     -0.00081
      8       6.1070     -0.00000
      9       6.6185     -0.00000
     10       7.3148     -0.00000
     11       7.3460     -0.00000
     12       7.5307     -0.00000
     13       7.5494     -0.00000
     14       8.4565     -0.00000
     15       8.8249     -0.00000
     16      10.0219      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2182      1.00000
      2      -7.4132      1.00000
      3      -5.9891      1.00000
      4      -4.1383      1.00000
      5      -1.8260      1.00000
      6       0.9680      1.00000
      7       3.8906     -0.00081
      8       6.1070     -0.00000
      9       6.6185     -0.00000
     10       7.3148     -0.00000
     11       7.3460     -0.00000
     12       7.5307     -0.00000
     13       7.5494     -0.00000
     14       8.4565     -0.00000
     15       8.8249     -0.00000
     16      10.0207      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2182      1.00000
      2      -7.4132      1.00000
      3      -5.9891      1.00000
      4      -4.1383      1.00000
      5      -1.8260      1.00000
      6       0.9680      1.00000
      7       3.8906     -0.00081
      8       6.1070     -0.00000
      9       6.6185     -0.00000
     10       7.3148     -0.00000
     11       7.3460     -0.00000
     12       7.5307     -0.00000
     13       7.5494     -0.00000
     14       8.4565     -0.00000
     15       8.8249     -0.00000
     16      10.0346      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8614      1.00000
      2      -4.0502      1.00000
      3      -2.6394      1.00000
      4      -0.8105      1.00000
      5       0.1343      1.00000
      6       0.7744      1.00000
      7       1.6837      1.00000
      8       2.6253      1.00000
      9       4.1541     -0.00000
     10       4.3593     -0.00000
     11       5.0499     -0.00000
     12       5.7841     -0.00000
     13       6.5989     -0.00000
     14       7.3720     -0.00000
     15       7.4772     -0.00000
     16       8.8432      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8614      1.00000
      2      -4.0502      1.00000
      3      -2.6394      1.00000
      4      -0.8105      1.00000
      5       0.1343      1.00000
      6       0.7744      1.00000
      7       1.6837      1.00000
      8       2.6253      1.00000
      9       4.1541     -0.00000
     10       4.3593     -0.00000
     11       5.0499     -0.00000
     12       5.7841     -0.00000
     13       6.5989     -0.00000
     14       7.3720     -0.00000
     15       7.4772     -0.00000
     16       8.8416      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8614      1.00000
      2      -4.0502      1.00000
      3      -2.6394      1.00000
      4      -0.8105      1.00000
      5       0.1343      1.00000
      6       0.7744      1.00000
      7       1.6837      1.00000
      8       2.6253      1.00000
      9       4.1541     -0.00000
     10       4.3593     -0.00000
     11       5.0499     -0.00000
     12       5.7841     -0.00000
     13       6.5989     -0.00000
     14       7.3720     -0.00000
     15       7.4772     -0.00000
     16       8.8429      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8614      1.00000
      2      -4.0502      1.00000
      3      -2.6394      1.00000
      4      -0.8105      1.00000
      5       0.1343      1.00000
      6       0.7744      1.00000
      7       1.6837      1.00000
      8       2.6253      1.00000
      9       4.1541     -0.00000
     10       4.3593     -0.00000
     11       5.0499     -0.00000
     12       5.7841     -0.00000
     13       6.5989     -0.00000
     14       7.3720     -0.00000
     15       7.4772     -0.00000
     16       8.8487      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8614      1.00000
      2      -4.0502      1.00000
      3      -2.6394      1.00000
      4      -0.8105      1.00000
      5       0.1343      1.00000
      6       0.7744      1.00000
      7       1.6837      1.00000
      8       2.6253      1.00000
      9       4.1541     -0.00000
     10       4.3593     -0.00000
     11       5.0499     -0.00000
     12       5.7841     -0.00000
     13       6.5989     -0.00000
     14       7.3720     -0.00000
     15       7.4772     -0.00000
     16       8.8418      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8614      1.00000
      2      -4.0502      1.00000
      3      -2.6394      1.00000
      4      -0.8105      1.00000
      5       0.1343      1.00000
      6       0.7744      1.00000
      7       1.6837      1.00000
      8       2.6253      1.00000
      9       4.1541     -0.00000
     10       4.3593     -0.00000
     11       5.0499     -0.00000
     12       5.7841     -0.00000
     13       6.5989     -0.00000
     14       7.3720     -0.00000
     15       7.4772     -0.00000
     16       8.8454      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6563      1.00000
      2      -0.6523      1.00000
      3      -0.6327      1.00000
      4       0.0859      1.00000
      5       0.1255      1.00000
      6       0.1309      1.00000
      7       1.1852      1.00000
      8       1.1910      1.00000
      9       1.8431      1.00000
     10       2.7502      1.00005
     11       4.1607     -0.00000
     12       4.1708     -0.00000
     13       5.9159     -0.00000
     14       5.9161     -0.00000
     15       5.9422     -0.00000
     16       8.0678     -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   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469   0.000  -0.000  15.766   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.758
 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   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469   0.000  -0.000  15.766   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
117.524 -62.759  -0.000  -0.196  -0.000   0.000  -0.004   0.000
-62.759  33.514   0.000   0.096   0.000  -0.000   0.004  -0.000
 -0.000   0.000   2.089  -0.000  -0.000  -0.324   0.000   0.000
 -0.196   0.096  -0.000   1.615  -0.000   0.000  -0.248   0.000
 -0.000   0.000  -0.000  -0.000   2.089   0.000   0.000  -0.324
  0.000  -0.000  -0.324   0.000   0.000   0.050  -0.000  -0.000
 -0.004   0.004   0.000  -0.248   0.000  -0.000   0.038  -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     33.4703: real time     33.7040
    FORNL :  cpu time      0.3825: real time      0.3871
    FORCOR:  cpu time      1.9678: real time      1.9784
    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
 -----------------------------------------------------------------------------------------------
   0.443E-05 -.216E-05 0.178E+03   0.376E-13 0.294E-13 -.177E+03   -.494E-05 0.209E-05 -.996E+00
   -.256E-05 0.182E-05 0.877E+02   -.231E-16 0.377E-15 -.885E+02   0.344E-05 -.276E-05 0.843E+00
   0.370E-05 0.129E-05 -.243E-01   -.122E-12 -.740E-13 0.271E-01   -.385E-05 -.178E-05 -.179E-03
   -.996E-06 -.761E-06 -.877E+02   0.116E-12 0.689E-13 0.885E+02   0.179E-05 -.738E-06 -.841E+00
   -.992E-05 0.297E-05 -.178E+03   -.412E-13 -.216E-13 0.177E+03   0.104E-04 -.288E-05 0.989E+00
 -----------------------------------------------------------------------------------------------
   -.515E-05 0.381E-05 0.832E-02   -.971E-14 0.313E-14 0.000E+00   0.690E-05 -.606E-05 -.598E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001      0.000000     -0.010825
      0.00000      0.00000      2.36613         0.000001     -0.000000      0.007825
      1.42873      0.82488      4.74674        -0.000000      0.000000      0.002121
      2.85746      1.64976      7.12769         0.000001     -0.000001     -0.002061
      0.00000      0.00000      9.49548        -0.000000      0.000001      0.002940
 -----------------------------------------------------------------------------------
    total drift:                                0.000002     -0.000003      0.001830


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.15388834 eV

  energy  without entropy=      -14.15246305  energy(sigma->0) =      -14.15341324
 
 d Force = 0.7217274E-05[ 0.448E-05, 0.995E-05]  d Energy = 0.6101545E-05 0.112E-05
 d Force = 0.7436523E-01[ 0.744E-01, 0.744E-01]  d Ewald  = 0.7436523E-01-0.543E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.9694: real time      1.9803


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.379E-05   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.7398
 eigenvalue spectrum of G is  5.0408  0.4387


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0060: real time      0.0588
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0342: real time      0.0344
    POTLOK:  cpu time      1.9703: real time      1.9816
    EDDIAG:  cpu time     40.6407: real time     40.9634
    CHARGE:  cpu time      0.1157: real time      0.1168
 writing wavefunctions
     LOOP+:  cpu time    337.4780: real time    340.2538


--------------------------------------- Iteration     44(   1)  ---------------------------------------


    POTLOK:  cpu time      0.7265: real time      0.7321
    SETDIJ:  cpu time      1.2473: real time      1.2524
    TRIAL :  cpu time     40.8630: real time     41.1915
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1160: real time      0.1171
    --------------------------------------------
      LOOP:  cpu time     42.9571: real time     43.2980

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2540400E-03  (-0.8785756E-03)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0038883 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.78953068
  -Hartree energ DENC   =      -667.27912165
  -exchange      EXHF   =        33.17941477
  -V(xc)+E(xc)   XCENC  =       -83.60775648
  PAW double counting   =    104315.40683721  -104214.45204422
  entropy T*S    EENTRO =        -0.00141853
  eigenvalues    EBANDS =       -34.77050485
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15362773 eV

  energy without entropy =      -14.15220920  energy(sigma->0) =      -14.15315489
  exchange ACFDT corr.  =        -0.00321117  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7240: real time      0.7297
    SETDIJ:  cpu time      1.2463: real time      1.2514
    TRIAL :  cpu time     40.9978: real time     41.3263
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1161: real time      0.1178
    --------------------------------------------
      LOOP:  cpu time     43.0858: real time     43.4270

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8564093E-04  (-0.3765692E-03)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0038892 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.78953068
  -Hartree energ DENC   =      -667.68433275
  -exchange      EXHF   =        33.18044188
  -V(xc)+E(xc)   XCENC  =       -83.60734598
  PAW double counting   =    104319.32670279  -104218.37195547
  entropy T*S    EENTRO =        -0.00144004
  eigenvalues    EBANDS =       -34.36672024
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15371337 eV

  energy without entropy =      -14.15227333  energy(sigma->0) =      -14.15323336
  exchange ACFDT corr.  =        -0.00324771  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7242: real time      0.7296
    SETDIJ:  cpu time      1.2478: real time      1.2533
    TRIAL :  cpu time     41.0312: real time     41.3610
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1160: real time      0.1171
    --------------------------------------------
      LOOP:  cpu time     43.1210: real time     43.4628

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1445995E-03  (-0.3575448E-04)
 number of electron      15.0000000 magnetization      -0.0000001
 augmentation part       -0.0038896 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.78953068
  -Hartree energ DENC   =      -667.85897802
  -exchange      EXHF   =        33.18093813
  -V(xc)+E(xc)   XCENC  =       -83.60714988
  PAW double counting   =    104321.27300761  -104220.31829683
  entropy T*S    EENTRO =        -0.00142223
  eigenvalues    EBANDS =       -34.19285386
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15385797 eV

  energy without entropy =      -14.15243574  energy(sigma->0) =      -14.15338389
  exchange ACFDT corr.  =        -0.00326323  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7244: real time      0.7299
    SETDIJ:  cpu time      1.2481: real time      1.2537
    TRIAL :  cpu time     41.0019: real time     41.3297
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1168: real time      0.1179
    --------------------------------------------
      LOOP:  cpu time     43.0929: real time     43.4329

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7493611E-05  (-0.1489903E-03)
 number of electron      15.0000000 magnetization      -0.0000000
 augmentation part       -0.0038897 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.78953068
  -Hartree energ DENC   =      -667.72416378
  -exchange      EXHF   =        33.18065994
  -V(xc)+E(xc)   XCENC  =       -83.60726044
  PAW double counting   =    104320.42199494  -104219.46728386
  entropy T*S    EENTRO =        -0.00140322
  eigenvalues    EBANDS =       -34.32728998
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15385048 eV

  energy without entropy =      -14.15244726  energy(sigma->0) =      -14.15338274
  exchange ACFDT corr.  =        -0.00325060  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7251: real time      0.7304
    SETDIJ:  cpu time      1.2487: real time      1.2541
    TRIAL :  cpu time     40.9770: real time     41.3053
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1165: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time     43.0692: real time     43.4093

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2290685E-04  (-0.2612592E-04)
 number of electron      15.0000000 magnetization       0.0000000
 augmentation part       -0.0038895 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.78953068
  -Hartree energ DENC   =      -667.57774612
  -exchange      EXHF   =        33.18032616
  -V(xc)+E(xc)   XCENC  =       -83.60739204
  PAW double counting   =    104319.49919531  -104218.54447843
  entropy T*S    EENTRO =        -0.00140442
  eigenvalues    EBANDS =       -34.47328997
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15387338 eV

  energy without entropy =      -14.15246897  energy(sigma->0) =      -14.15340524
  exchange ACFDT corr.  =        -0.00323704  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7244: real time      0.7302
    SETDIJ:  cpu time      1.2488: real time      1.2539
    TRIAL :  cpu time     41.0090: real time     41.3374
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1164: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time     43.1004: real time     43.4408

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1668608E-04  (-0.1675258E-04)
 number of electron      15.0000000 magnetization       0.0000000
 augmentation part       -0.0038892 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.78953068
  -Hartree energ DENC   =      -667.58725606
  -exchange      EXHF   =        33.18036061
  -V(xc)+E(xc)   XCENC  =       -83.60737717
  PAW double counting   =    104320.05772314  -104219.10300956
  entropy T*S    EENTRO =        -0.00141482
  eigenvalues    EBANDS =       -34.46384154
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15389007 eV

  energy without entropy =      -14.15247525  energy(sigma->0) =      -14.15341846
  exchange ACFDT corr.  =        -0.00323788  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7244: real time      0.7298
    SETDIJ:  cpu time      1.2488: real time      1.2540
    TRIAL :  cpu time     40.9533: real time     41.2814
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1161: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time     43.0443: real time     43.3840

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2248213E-05  (-0.1920775E-04)
 number of electron      15.0000000 magnetization      -0.0000000
 augmentation part       -0.0038889 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.78953068
  -Hartree energ DENC   =      -667.66805834
  -exchange      EXHF   =        33.18055361
  -V(xc)+E(xc)   XCENC  =       -83.60729959
  PAW double counting   =    104321.26019958  -104220.30548705
  entropy T*S    EENTRO =        -0.00141862
  eigenvalues    EBANDS =       -34.38329614
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15388782 eV

  energy without entropy =      -14.15246920  energy(sigma->0) =      -14.15341495
  exchange ACFDT corr.  =        -0.00324530  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7254: real time      0.7308
    SETDIJ:  cpu time      1.2490: real time      1.2540
    TRIAL :  cpu time     40.5159: real time     40.8420
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.6232: real time     40.9443
    CHARGE:  cpu time      0.1163: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time     83.2315: real time     83.8904

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5101261E-05  (-0.2171707E-05)
 number of electron      15.0000000 magnetization      -0.0000001
 augmentation part       -0.0038887 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       368.78953068
  -Hartree energ DENC   =      -667.69762618
  -exchange      EXHF   =        33.18053258
  -V(xc)+E(xc)   XCENC  =       -83.60727405
  PAW double counting   =    104321.90501103  -104220.95029159
  entropy T*S    EENTRO =        -0.00141487
  eigenvalues    EBANDS =       -34.35382426
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.15389292 eV

  energy without entropy =      -14.15247805  energy(sigma->0) =      -14.15342130
  exchange ACFDT corr.  =        -0.00324803  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.0197


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7757       2 -69.8560       3 -69.5641       4 -69.8457       5 -69.7634
 
 
 
 E-fermi :   3.3739     XC(G=0):  -5.1358     alpha+bet : -8.9779

 Fermi energy:         3.3738930120

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7221      1.00000
      2      -9.9241      1.00000
      3      -8.5056      1.00000
      4      -6.6881      1.00000
      5      -4.3935      1.00000
      6      -1.5469      1.00000
      7       1.5041      1.00000
      8       4.5500     -0.00000
      9       5.3423     -0.00000
     10       7.8900     -0.00000
     11       7.9258     -0.00000
     12      11.8708      0.00000
     13      12.1326      0.00000
     14      16.2158      0.00000
     15      16.2247      0.00000
     16      16.2378      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8878      1.00000
      2      -9.0875      1.00000
      3      -7.6668      1.00000
      4      -5.8382      1.00000
      5      -3.5319      1.00000
      6      -0.7002      1.00000
      7       2.3533      1.00000
      8       5.2714     -0.00000
      9       6.0369     -0.00000
     10       8.4637     -0.00000
     11       8.5812     -0.00000
     12       9.8348      0.00000
     13      10.3417      0.00000
     14      11.4677      0.00000
     15      12.4729      0.00000
     16      12.7691      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8878      1.00000
      2      -9.0875      1.00000
      3      -7.6668      1.00000
      4      -5.8382      1.00000
      5      -3.5319      1.00000
      6      -0.7002      1.00000
      7       2.3533      1.00000
      8       5.2714     -0.00000
      9       6.0369     -0.00000
     10       8.4637     -0.00000
     11       8.5812     -0.00000
     12       9.8348      0.00000
     13      10.3417      0.00000
     14      11.4677      0.00000
     15      12.4729      0.00000
     16      12.7692      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8878      1.00000
      2      -9.0875      1.00000
      3      -7.6668      1.00000
      4      -5.8382      1.00000
      5      -3.5319      1.00000
      6      -0.7002      1.00000
      7       2.3533      1.00000
      8       5.2714     -0.00000
      9       6.0369     -0.00000
     10       8.4637     -0.00000
     11       8.5812     -0.00000
     12       9.8348      0.00000
     13      10.3417      0.00000
     14      11.4677      0.00000
     15      12.4729      0.00000
     16      12.7693      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3811      1.00000
      2      -6.5718      1.00000
      3      -5.1479      1.00000
      4      -3.2928      1.00000
      5      -0.9980      1.00000
      6       1.6581      1.00000
      7       2.6652      1.00000
      8       3.5973     -0.03293
      9       4.8471     -0.00000
     10       5.0669     -0.00000
     11       6.6005     -0.00000
     12       7.5841     -0.00000
     13       8.1456     -0.00000
     14       8.6465     -0.00000
     15      10.4887      0.00000
     16      10.7711      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3811      1.00000
      2      -6.5718      1.00000
      3      -5.1479      1.00000
      4      -3.2928      1.00000
      5      -0.9980      1.00000
      6       1.6581      1.00000
      7       2.6652      1.00000
      8       3.5973     -0.03293
      9       4.8471     -0.00000
     10       5.0669     -0.00000
     11       6.6005     -0.00000
     12       7.5841     -0.00000
     13       8.1456     -0.00000
     14       8.6465     -0.00000
     15      10.4887      0.00000
     16      10.7711      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3811      1.00000
      2      -6.5718      1.00000
      3      -5.1479      1.00000
      4      -3.2928      1.00000
      5      -0.9980      1.00000
      6       1.6581      1.00000
      7       2.6652      1.00000
      8       3.5973     -0.03293
      9       4.8471     -0.00000
     10       5.0669     -0.00000
     11       6.6005     -0.00000
     12       7.5841     -0.00000
     13       8.1456     -0.00000
     14       8.6465     -0.00000
     15      10.4887      0.00000
     16      10.7714      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.1928      1.00000
      2      -3.1866      1.00000
      3      -2.3837      1.00000
      4      -2.3543      1.00000
      5      -1.1989      1.00000
      6      -0.8131      1.00000
      7       0.7257      1.00000
      8       1.4469      1.00000
      9       3.2866      0.83714
     10       3.4446      0.23031
     11       5.7257     -0.00000
     12       6.0487     -0.00000
     13       8.2846     -0.00000
     14       8.8125     -0.00000
     15      10.4399      0.00000
     16      10.5632      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1928      1.00000
      2      -3.1866      1.00000
      3      -2.3837      1.00000
      4      -2.3543      1.00000
      5      -1.1989      1.00000
      6      -0.8131      1.00000
      7       0.7257      1.00000
      8       1.4469      1.00000
      9       3.2866      0.83714
     10       3.4446      0.23031
     11       5.7257     -0.00000
     12       6.0487     -0.00000
     13       8.2846     -0.00000
     14       8.8125     -0.00000
     15      10.4399      0.00000
     16      10.5632      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1928      1.00000
      2      -3.1866      1.00000
      3      -2.3837      1.00000
      4      -2.3543      1.00000
      5      -1.1989      1.00000
      6      -0.8131      1.00000
      7       0.7257      1.00000
      8       1.4469      1.00000
      9       3.2866      0.83714
     10       3.4446      0.23030
     11       5.7257     -0.00000
     12       6.0487     -0.00000
     13       8.2846     -0.00000
     14       8.8125     -0.00000
     15      10.4399      0.00000
     16      10.5632      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2171      1.00000
      2      -7.4121      1.00000
      3      -5.9883      1.00000
      4      -4.1380      1.00000
      5      -1.8256      1.00000
      6       0.9684      1.00000
      7       3.8910     -0.00081
      8       6.1075     -0.00000
      9       6.6192     -0.00000
     10       7.3154     -0.00000
     11       7.3467     -0.00000
     12       7.5318     -0.00000
     13       7.5488     -0.00000
     14       8.4574     -0.00000
     15       8.8257     -0.00000
     16      10.0408      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2171      1.00000
      2      -7.4121      1.00000
      3      -5.9883      1.00000
      4      -4.1380      1.00000
      5      -1.8256      1.00000
      6       0.9684      1.00000
      7       3.8910     -0.00081
      8       6.1075     -0.00000
      9       6.6192     -0.00000
     10       7.3154     -0.00000
     11       7.3467     -0.00000
     12       7.5318     -0.00000
     13       7.5488     -0.00000
     14       8.4574     -0.00000
     15       8.8256     -0.00000
     16      10.0345      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2171      1.00000
      2      -7.4121      1.00000
      3      -5.9883      1.00000
      4      -4.1380      1.00000
      5      -1.8256      1.00000
      6       0.9684      1.00000
      7       3.8910     -0.00081
      8       6.1075     -0.00000
      9       6.6192     -0.00000
     10       7.3154     -0.00000
     11       7.3467     -0.00000
     12       7.5318     -0.00000
     13       7.5488     -0.00000
     14       8.4574     -0.00000
     15       8.8257     -0.00000
     16      10.0316      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8603      1.00000
      2      -4.0490      1.00000
      3      -2.6385      1.00000
      4      -0.8102      1.00000
      5       0.1353      1.00000
      6       0.7754      1.00000
      7       1.6843      1.00000
      8       2.6260      1.00000
      9       4.1545     -0.00000
     10       4.3598     -0.00000
     11       5.0508     -0.00000
     12       5.7850     -0.00000
     13       6.5994     -0.00000
     14       7.3726     -0.00000
     15       7.4779     -0.00000
     16       8.8443      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8603      1.00000
      2      -4.0490      1.00000
      3      -2.6385      1.00000
      4      -0.8102      1.00000
      5       0.1353      1.00000
      6       0.7754      1.00000
      7       1.6843      1.00000
      8       2.6260      1.00000
      9       4.1545     -0.00000
     10       4.3598     -0.00000
     11       5.0508     -0.00000
     12       5.7850     -0.00000
     13       6.5994     -0.00000
     14       7.3726     -0.00000
     15       7.4779     -0.00000
     16       8.8443      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8603      1.00000
      2      -4.0490      1.00000
      3      -2.6385      1.00000
      4      -0.8102      1.00000
      5       0.1353      1.00000
      6       0.7754      1.00000
      7       1.6843      1.00000
      8       2.6260      1.00000
      9       4.1545     -0.00000
     10       4.3598     -0.00000
     11       5.0508     -0.00000
     12       5.7850     -0.00000
     13       6.5994     -0.00000
     14       7.3726     -0.00000
     15       7.4779     -0.00000
     16       8.8746      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8603      1.00000
      2      -4.0490      1.00000
      3      -2.6385      1.00000
      4      -0.8102      1.00000
      5       0.1353      1.00000
      6       0.7754      1.00000
      7       1.6843      1.00000
      8       2.6260      1.00000
      9       4.1545     -0.00000
     10       4.3598     -0.00000
     11       5.0508     -0.00000
     12       5.7850     -0.00000
     13       6.5994     -0.00000
     14       7.3726     -0.00000
     15       7.4779     -0.00000
     16       8.8421      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8603      1.00000
      2      -4.0490      1.00000
      3      -2.6385      1.00000
      4      -0.8102      1.00000
      5       0.1353      1.00000
      6       0.7754      1.00000
      7       1.6843      1.00000
      8       2.6260      1.00000
      9       4.1545     -0.00000
     10       4.3598     -0.00000
     11       5.0508     -0.00000
     12       5.7850     -0.00000
     13       6.5994     -0.00000
     14       7.3726     -0.00000
     15       7.4779     -0.00000
     16       8.8849      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8603      1.00000
      2      -4.0490      1.00000
      3      -2.6385      1.00000
      4      -0.8102      1.00000
      5       0.1353      1.00000
      6       0.7754      1.00000
      7       1.6843      1.00000
      8       2.6260      1.00000
      9       4.1545     -0.00000
     10       4.3598     -0.00000
     11       5.0508     -0.00000
     12       5.7850     -0.00000
     13       6.5994     -0.00000
     14       7.3726     -0.00000
     15       7.4779     -0.00000
     16       8.9161      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6544      1.00000
      2      -0.6520      1.00000
      3      -0.6317      1.00000
      4       0.0870      1.00000
      5       0.1280      1.00000
      6       0.1309      1.00000
      7       1.1874      1.00000
      8       1.1905      1.00000
      9       1.8436      1.00000
     10       2.7504      1.00005
     11       4.1637     -0.00000
     12       4.1684     -0.00000
     13       5.9160     -0.00000
     14       5.9167     -0.00000
     15       5.9430     -0.00000
     16       8.0680     -0.00000
 Fermi energy:         3.3738930120

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7221      1.00000
      2      -9.9241      1.00000
      3      -8.5056      1.00000
      4      -6.6881      1.00000
      5      -4.3935      1.00000
      6      -1.5469      1.00000
      7       1.5041      1.00000
      8       4.5500     -0.00000
      9       5.3423     -0.00000
     10       7.8900     -0.00000
     11       7.9258     -0.00000
     12      11.8708      0.00000
     13      12.1326      0.00000
     14      16.2158      0.00000
     15      16.2220      0.00000
     16      16.2378      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8878      1.00000
      2      -9.0875      1.00000
      3      -7.6668      1.00000
      4      -5.8382      1.00000
      5      -3.5319      1.00000
      6      -0.7002      1.00000
      7       2.3533      1.00000
      8       5.2714     -0.00000
      9       6.0369     -0.00000
     10       8.4637     -0.00000
     11       8.5812     -0.00000
     12       9.8348      0.00000
     13      10.3417      0.00000
     14      11.4677      0.00000
     15      12.4729      0.00000
     16      12.7693      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8878      1.00000
      2      -9.0875      1.00000
      3      -7.6668      1.00000
      4      -5.8382      1.00000
      5      -3.5319      1.00000
      6      -0.7002      1.00000
      7       2.3533      1.00000
      8       5.2714     -0.00000
      9       6.0369     -0.00000
     10       8.4637     -0.00000
     11       8.5812     -0.00000
     12       9.8348      0.00000
     13      10.3417      0.00000
     14      11.4677      0.00000
     15      12.4729      0.00000
     16      12.7692      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8878      1.00000
      2      -9.0875      1.00000
      3      -7.6668      1.00000
      4      -5.8382      1.00000
      5      -3.5319      1.00000
      6      -0.7002      1.00000
      7       2.3533      1.00000
      8       5.2714     -0.00000
      9       6.0369     -0.00000
     10       8.4637     -0.00000
     11       8.5812     -0.00000
     12       9.8348      0.00000
     13      10.3417      0.00000
     14      11.4677      0.00000
     15      12.4729      0.00000
     16      12.7692      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3811      1.00000
      2      -6.5718      1.00000
      3      -5.1479      1.00000
      4      -3.2928      1.00000
      5      -0.9980      1.00000
      6       1.6581      1.00000
      7       2.6652      1.00000
      8       3.5973     -0.03293
      9       4.8471     -0.00000
     10       5.0669     -0.00000
     11       6.6005     -0.00000
     12       7.5841     -0.00000
     13       8.1456     -0.00000
     14       8.6465     -0.00000
     15      10.4887      0.00000
     16      10.7712      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3811      1.00000
      2      -6.5718      1.00000
      3      -5.1479      1.00000
      4      -3.2928      1.00000
      5      -0.9980      1.00000
      6       1.6581      1.00000
      7       2.6652      1.00000
      8       3.5973     -0.03293
      9       4.8471     -0.00000
     10       5.0669     -0.00000
     11       6.6005     -0.00000
     12       7.5841     -0.00000
     13       8.1456     -0.00000
     14       8.6465     -0.00000
     15      10.4887      0.00000
     16      10.7711      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.3811      1.00000
      2      -6.5718      1.00000
      3      -5.1479      1.00000
      4      -3.2928      1.00000
      5      -0.9980      1.00000
      6       1.6581      1.00000
      7       2.6652      1.00000
      8       3.5973     -0.03293
      9       4.8471     -0.00000
     10       5.0669     -0.00000
     11       6.6005     -0.00000
     12       7.5841     -0.00000
     13       8.1456     -0.00000
     14       8.6465     -0.00000
     15      10.4887      0.00000
     16      10.7711      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.1928      1.00000
      2      -3.1866      1.00000
      3      -2.3837      1.00000
      4      -2.3543      1.00000
      5      -1.1989      1.00000
      6      -0.8131      1.00000
      7       0.7257      1.00000
      8       1.4469      1.00000
      9       3.2866      0.83713
     10       3.4446      0.23032
     11       5.7257     -0.00000
     12       6.0487     -0.00000
     13       8.2846     -0.00000
     14       8.8125     -0.00000
     15      10.4399      0.00000
     16      10.5632      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1928      1.00000
      2      -3.1866      1.00000
      3      -2.3837      1.00000
      4      -2.3543      1.00000
      5      -1.1989      1.00000
      6      -0.8131      1.00000
      7       0.7257      1.00000
      8       1.4469      1.00000
      9       3.2866      0.83713
     10       3.4446      0.23032
     11       5.7257     -0.00000
     12       6.0487     -0.00000
     13       8.2846     -0.00000
     14       8.8125     -0.00000
     15      10.4399      0.00000
     16      10.5632      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.1928      1.00000
      2      -3.1866      1.00000
      3      -2.3837      1.00000
      4      -2.3543      1.00000
      5      -1.1989      1.00000
      6      -0.8131      1.00000
      7       0.7257      1.00000
      8       1.4469      1.00000
      9       3.2866      0.83713
     10       3.4446      0.23032
     11       5.7257     -0.00000
     12       6.0487     -0.00000
     13       8.2846     -0.00000
     14       8.8125     -0.00000
     15      10.4399      0.00000
     16      10.5632      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2171      1.00000
      2      -7.4121      1.00000
      3      -5.9883      1.00000
      4      -4.1380      1.00000
      5      -1.8256      1.00000
      6       0.9684      1.00000
      7       3.8910     -0.00081
      8       6.1075     -0.00000
      9       6.6192     -0.00000
     10       7.3154     -0.00000
     11       7.3467     -0.00000
     12       7.5318     -0.00000
     13       7.5488     -0.00000
     14       8.4574     -0.00000
     15       8.8257     -0.00000
     16      10.0215      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2171      1.00000
      2      -7.4121      1.00000
      3      -5.9883      1.00000
      4      -4.1380      1.00000
      5      -1.8256      1.00000
      6       0.9684      1.00000
      7       3.8910     -0.00081
      8       6.1075     -0.00000
      9       6.6192     -0.00000
     10       7.3154     -0.00000
     11       7.3467     -0.00000
     12       7.5318     -0.00000
     13       7.5488     -0.00000
     14       8.4574     -0.00000
     15       8.8256     -0.00000
     16      10.0204      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2171      1.00000
      2      -7.4121      1.00000
      3      -5.9883      1.00000
      4      -4.1380      1.00000
      5      -1.8256      1.00000
      6       0.9684      1.00000
      7       3.8910     -0.00081
      8       6.1075     -0.00000
      9       6.6192     -0.00000
     10       7.3154     -0.00000
     11       7.3467     -0.00000
     12       7.5318     -0.00000
     13       7.5488     -0.00000
     14       8.4574     -0.00000
     15       8.8257     -0.00000
     16      10.0340      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8603      1.00000
      2      -4.0490      1.00000
      3      -2.6385      1.00000
      4      -0.8102      1.00000
      5       0.1353      1.00000
      6       0.7754      1.00000
      7       1.6843      1.00000
      8       2.6260      1.00000
      9       4.1545     -0.00000
     10       4.3598     -0.00000
     11       5.0508     -0.00000
     12       5.7850     -0.00000
     13       6.5994     -0.00000
     14       7.3726     -0.00000
     15       7.4779     -0.00000
     16       8.8435      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8603      1.00000
      2      -4.0490      1.00000
      3      -2.6385      1.00000
      4      -0.8102      1.00000
      5       0.1353      1.00000
      6       0.7754      1.00000
      7       1.6843      1.00000
      8       2.6260      1.00000
      9       4.1545     -0.00000
     10       4.3598     -0.00000
     11       5.0508     -0.00000
     12       5.7850     -0.00000
     13       6.5994     -0.00000
     14       7.3726     -0.00000
     15       7.4779     -0.00000
     16       8.8421      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8603      1.00000
      2      -4.0490      1.00000
      3      -2.6385      1.00000
      4      -0.8102      1.00000
      5       0.1353      1.00000
      6       0.7754      1.00000
      7       1.6843      1.00000
      8       2.6260      1.00000
      9       4.1545     -0.00000
     10       4.3598     -0.00000
     11       5.0508     -0.00000
     12       5.7850     -0.00000
     13       6.5994     -0.00000
     14       7.3726     -0.00000
     15       7.4779     -0.00000
     16       8.8434      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8603      1.00000
      2      -4.0490      1.00000
      3      -2.6385      1.00000
      4      -0.8102      1.00000
      5       0.1353      1.00000
      6       0.7754      1.00000
      7       1.6843      1.00000
      8       2.6260      1.00000
      9       4.1545     -0.00000
     10       4.3598     -0.00000
     11       5.0508     -0.00000
     12       5.7850     -0.00000
     13       6.5994     -0.00000
     14       7.3726     -0.00000
     15       7.4779     -0.00000
     16       8.8486      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8603      1.00000
      2      -4.0490      1.00000
      3      -2.6385      1.00000
      4      -0.8102      1.00000
      5       0.1353      1.00000
      6       0.7754      1.00000
      7       1.6843      1.00000
      8       2.6260      1.00000
      9       4.1545     -0.00000
     10       4.3598     -0.00000
     11       5.0508     -0.00000
     12       5.7850     -0.00000
     13       6.5994     -0.00000
     14       7.3726     -0.00000
     15       7.4779     -0.00000
     16       8.8423      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8603      1.00000
      2      -4.0490      1.00000
      3      -2.6385      1.00000
      4      -0.8102      1.00000
      5       0.1353      1.00000
      6       0.7754      1.00000
      7       1.6843      1.00000
      8       2.6260      1.00000
      9       4.1545     -0.00000
     10       4.3598     -0.00000
     11       5.0508     -0.00000
     12       5.7850     -0.00000
     13       6.5994     -0.00000
     14       7.3726     -0.00000
     15       7.4779     -0.00000
     16       8.8458      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6545      1.00000
      2      -0.6520      1.00000
      3      -0.6317      1.00000
      4       0.0870      1.00000
      5       0.1280      1.00000
      6       0.1309      1.00000
      7       1.1874      1.00000
      8       1.1905      1.00000
      9       1.8436      1.00000
     10       2.7504      1.00005
     11       4.1637     -0.00000
     12       4.1684     -0.00000
     13       5.9160     -0.00000
     14       5.9167     -0.00000
     15       5.9430     -0.00000
     16       8.0679     -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   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469   0.000  -0.000  15.766   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.758
 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   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469   0.000  -0.000  15.766   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
117.528 -62.761  -0.000  -0.196   0.000   0.000  -0.004  -0.000
-62.761  33.515   0.000   0.096  -0.000  -0.000   0.004   0.000
 -0.000   0.000   2.089   0.000  -0.000  -0.324  -0.000   0.000
 -0.196   0.096   0.000   1.615  -0.000  -0.000  -0.248   0.000
  0.000  -0.000  -0.000  -0.000   2.089   0.000   0.000  -0.324
  0.000  -0.000  -0.324  -0.000   0.000   0.050   0.000  -0.000
 -0.004   0.004  -0.000  -0.248   0.000   0.000   0.038  -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     33.4993: real time     33.7329
    FORNL :  cpu time      0.3806: real time      0.3853
    FORCOR:  cpu time      1.9655: real time      1.9760
    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
 -----------------------------------------------------------------------------------------------
   0.673E-05 -.683E-06 0.178E+03   0.394E-13 0.320E-13 -.177E+03   -.840E-05 0.817E-06 -.995E+00
   -.180E-06 -.397E-05 0.877E+02   0.528E-15 -.524E-14 -.885E+02   0.242E-05 0.373E-05 0.841E+00
   0.243E-05 0.155E-06 -.309E-01   -.125E-12 -.659E-13 0.351E-01   -.295E-05 0.243E-06 0.242E-02
   -.204E-05 -.287E-06 -.877E+02   0.121E-12 0.663E-13 0.885E+02   0.338E-05 -.973E-06 -.838E+00
   -.343E-05 0.365E-05 -.178E+03   -.458E-13 -.241E-13 0.177E+03   0.345E-05 -.387E-05 0.989E+00
 -----------------------------------------------------------------------------------------------
   0.438E-05 -.665E-06 0.121E-01   -.971E-14 0.313E-14 0.853E-13   -.210E-05 -.512E-07 -.136E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000002      0.000000     -0.015526
      0.00000      0.00000      2.36624         0.000002     -0.000000      0.002774
      1.42873      0.82488      4.74659        -0.000001      0.000001      0.004436
      2.85746      1.64976      7.12754         0.000001     -0.000001      0.004933
      0.00000      0.00000      9.49564        -0.000000      0.000000      0.003383
 -----------------------------------------------------------------------------------
    total drift:                                0.000002     -0.000001      0.010654


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.15389292 eV

  energy  without entropy=      -14.15247805  energy(sigma->0) =      -14.15342130
 
 d Force = 0.4116651E-06[-0.531E-06, 0.135E-05]  d Energy = 0.4583184E-05-0.417E-05
 d Force = 0.4658858E-02[ 0.466E-02, 0.466E-02]  d Ewald  = 0.4658858E-02-0.307E-11


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.9672: real time      1.9778


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.305E-05   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.5798
 eigenvalue spectrum of G is  0.6820  4.4775


--------------------------------------------------------------------------------------------------------


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time    422.6434: real time    426.1217
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    61881. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        892. kBytes
   fftplans  :       4460. kBytes
   grid      :       3201. kBytes
   one-center:         12. kBytes
   HF        :          4. kBytes
   nonlr-proj:      15055. kBytes
   wavefun   :       5160. kBytes
   fock_wrk  :       3097. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    24524.381
                            User time (sec):    23316.435
                          System time (sec):     1207.946
                         Elapsed time (sec):    24730.000
  
                   Maximum memory used (kb):      265000.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       316575
                          Major page faults:          131
                 Voluntary context switches:         4224
