 vasp.6.3.2 27Jun22 (build Feb 06 2023 14:45:50) complex                        
  
 executed on             LinuxIFC date 2023.02.23  15:24:45
 running on   16 total cores
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


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

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

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

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


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


 ion  position               nearest neighbor table
   1  0.333  0.333  0.000-   2 2.86   2 2.86   2 2.86
   2  0.667  0.667  0.159-   1 2.86   3 2.86   3 2.86   3 2.86   1 2.86   1 2.86
   3  0.000  0.000  0.318-   2 2.86   2 2.86   2 2.86
 

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


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

                                     Primitive cell                                     

  volume of cell :     103.7072

  direct lattice vectors                    reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931

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

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

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

 
 
 KPOINTS: Automatic Mesh                          

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    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  0.068183931     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.067350061  0.067350061  0.068183931

  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=     12
   number of dos      NEDOS =    301   number of ions     NIONS =      3
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  38400
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX= 115473
   dimension x,y,z NGX =    20 NGY =   20 NGZ =   96
   dimension x,y,z NGXF=    40 NGYF=   40 NGZF=  192
   support grid    NGXF=    80 NGYF=   80 NGZF=  384
   ions per type =               3
   NGX,Y,Z   is equivalent  to a cutoff of  11.64, 11.64, 10.88 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  23.27, 23.27, 21.76 a.u.

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

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.   4.66  4.66 23.92*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  291.1 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = -.5E-02   stopping-criterion for IOM
   NSW    =    100    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    100    inner block; outer block 
   IBRION =      1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      0    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

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

  Mass of Ions in am
   POMASS =  26.98
  Ionic Valenz
   ZVAL   =   3.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =       9.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

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

   TIME   =   0.20     timestep for ELM

  volume/ion in A,a.u.               =      34.57       233.28
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.724802  1.369677  7.147657  0.525338
  Thomas-Fermi vector in A             =   1.815363
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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

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



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


 quasi-Newton-method for relaxation of ions
   using selective dynamics as specified on POSCAR
   WARNING: If single coordinates had been selected the selection of coordinates
            is made according to the corresponding   d i r e c t   coordinates!
            Don't support selection of single cartesian coordinates -- sorry ...
  !
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            7
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


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


  energy-cutoff  :      400.00
  volume of cell :      103.71
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      400.00
  volume of cell :      103.71
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: Automatic Mesh                          
   0.00000000  0.00000000  0.00000000       0.028
   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) 
   0.33333333  0.33333333  0.00000000
   0.66666667  0.66666667  0.15908035
   0.00000000  0.00000000  0.31816069
 
 position of ions in cartesian coordinates  (Angst):
   1.42872988  0.82487758  0.00000000
   2.85745977  1.64975517  2.33310613
   0.00000000  0.00000000  4.66621226
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:    1907
 k-point   2 :   0.1667 0.0000 0.0000  plane waves:    1900
 k-point   3 :   0.1667 0.1667 0.0000  plane waves:    1900
 k-point   4 :   0.0000 0.1667 0.0000  plane waves:    1900
 k-point   5 :   0.3333 0.0000 0.0000  plane waves:    1884
 k-point   6 :   0.3333 0.3333 0.0000  plane waves:    1884
 k-point   7 :   0.0000 0.3333 0.0000  plane waves:    1884
 k-point   8 :   0.5000 0.0000 0.0000  plane waves:    1888
 k-point   9 :   0.5000 0.5000 0.0000  plane waves:    1888
 k-point  10 :   0.0000 0.5000 0.0000  plane waves:    1888
 k-point  11 :   0.3333 0.1667 0.0000  plane waves:    1877
 k-point  12 :   0.1667 0.3333 0.0000  plane waves:    1877
 k-point  13 :  -0.1667 0.1667 0.0000  plane waves:    1877
 k-point  14 :   0.5000 0.1667 0.0000  plane waves:    1873
 k-point  15 :   0.3333 0.5000 0.0000  plane waves:    1873
 k-point  16 :  -0.1667 0.3333 0.0000  plane waves:    1873
 k-point  17 :   0.3333-0.1667 0.0000  plane waves:    1873
 k-point  18 :  -0.1667 0.5000 0.0000  plane waves:    1873
 k-point  19 :   0.5000-0.3333 0.0000  plane waves:    1873
 k-point  20 :  -0.3333 0.3333 0.0000  plane waves:    1830

 maximum and minimum number of plane-waves per node :       485      452

 maximum number of plane-waves:      1907
 maximum index in each direction: 
   IXMAX=    4   IYMAX=    4   IZMAX=   23
   IXMIN=   -5   IYMIN=   -5   IZMIN=  -23


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


 FFT grid for exact exchange (Hartree Fock) 
  NGX = 14; NGY = 14; NGZ = 72

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

 real space projection operators:
  total allocation   :        264.80 KBytes
  max/ min on nodes  :         78.19         54.42

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

 total amount of memory used by VASP MPI-rank0    39570. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        658. kBytes
   fftplans  :       3398. kBytes
   grid      :       2443. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:        160. kBytes
   wavefun   :       2901. kBytes
 
     INWAV:  cpu time      0.0907: real time      0.0914
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ = 47
  (NGX  = 40   NGY  = 40   NGZ  =192)
  gives a total of   3807 points

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


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


 Maximum index for augmentation-charges         7077 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0020: real time      0.0020


--------------------------------------- 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      1.0970: real time      1.1042
    SETDIJ:  cpu time      1.2084: real time      1.2138
    TRIAL :  cpu time     15.6879: real time     15.8113
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0667: real time      0.0673
    --------------------------------------------
      LOOP:  cpu time     18.0621: real time     44.2309

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7546906E+01  (-0.9484468E-01)
 number of electron       9.0000000 magnetization       0.0000493
 augmentation part       -0.1300525 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.92866628
  -exchange      EXHF   =        19.69940024
  -V(xc)+E(xc)   XCENC  =       -50.30383716
  PAW double counting   =       249.04950623     -188.49026561
  entropy T*S    EENTRO =        -0.00895754
  eigenvalues    EBANDS =       -31.85931234
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.54690631 eV

  energy without entropy =       -7.53794878  energy(sigma->0) =       -7.54392047
  exchange ACFDT corr.  =        -0.02853785  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5544: real time      0.5588
    SETDIJ:  cpu time      1.2218: real time      1.2268
    TRIAL :  cpu time     15.7548: real time     15.8736
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0694: real time      0.0701
    --------------------------------------------
      LOOP:  cpu time     17.6020: real time     17.7308

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8818526E-01  (-0.1206021E+00)
 number of electron       9.0000000 magnetization       0.0000515
 augmentation part       -0.1132590 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.69996513
  -exchange      EXHF   =        19.70265100
  -V(xc)+E(xc)   XCENC  =       -50.28907459
  PAW double counting   =       365.03221368     -304.46167140
  entropy T*S    EENTRO =        -0.00721083
  eigenvalues    EBANDS =       -32.20696975
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.63509158 eV

  energy without entropy =       -7.62788075  energy(sigma->0) =       -7.63268797
  exchange ACFDT corr.  =        -0.02585834  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5560: real time      0.5602
    SETDIJ:  cpu time      1.2221: real time      1.2276
    TRIAL :  cpu time     15.6908: real time     15.8142
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0679: real time      0.0685
    --------------------------------------------
      LOOP:  cpu time     17.5382: real time     17.6719

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1083050E+00  (-0.1088058E+00)
 number of electron       9.0000000 magnetization       0.0000542
 augmentation part       -0.0957288 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.51119652
  -exchange      EXHF   =        19.70869638
  -V(xc)+E(xc)   XCENC  =       -50.26905197
  PAW double counting   =       719.18515847     -658.60041392
  entropy T*S    EENTRO =        -0.00579572
  eigenvalues    EBANDS =       -32.54606031
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.74339656 eV

  energy without entropy =       -7.73760085  energy(sigma->0) =       -7.74146466
  exchange ACFDT corr.  =        -0.02273116  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5549: real time      0.5592
    SETDIJ:  cpu time      1.2208: real time      1.2263
    TRIAL :  cpu time     15.6446: real time     15.7724
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0667: real time      0.0674
    --------------------------------------------
      LOOP:  cpu time     17.4885: real time     17.6267

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9724802E-01  (-0.9036189E-01)
 number of electron       9.0000000 magnetization       0.0000569
 augmentation part       -0.0795836 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.47594750
  -exchange      EXHF   =        19.71720894
  -V(xc)+E(xc)   XCENC  =       -50.25072525
  PAW double counting   =      1565.49287697    -1504.89674070
  entropy T*S    EENTRO =        -0.00483940
  eigenvalues    EBANDS =       -32.71820345
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.84064458 eV

  energy without entropy =       -7.83580518  energy(sigma->0) =       -7.83903145
  exchange ACFDT corr.  =        -0.02015320  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5540: real time      0.5582
    SETDIJ:  cpu time      1.2211: real time      1.2260
    TRIAL :  cpu time     15.6331: real time     15.7519
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0665: real time      0.0673
    --------------------------------------------
      LOOP:  cpu time     17.4762: real time     17.6048

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8173269E-01  (-0.7500935E-01)
 number of electron       9.0000000 magnetization       0.0000595
 augmentation part       -0.0654453 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.56175503
  -exchange      EXHF   =        19.72663606
  -V(xc)+E(xc)   XCENC  =       -50.23814335
  PAW double counting   =      3215.27576135    -3154.67392187
  entropy T*S    EENTRO =        -0.00421259
  eigenvalues    EBANDS =       -32.74279718
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.92237727 eV

  energy without entropy =       -7.91816468  energy(sigma->0) =       -7.92097308
  exchange ACFDT corr.  =        -0.01823672  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5526: real time      0.5568
    SETDIJ:  cpu time      1.2207: real time      1.2260
    TRIAL :  cpu time     15.6097: real time     15.7271
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0686: real time      0.0693
    --------------------------------------------
      LOOP:  cpu time     17.4532: real time     17.5808

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6824408E-01  (-0.6094306E-01)
 number of electron       9.0000000 magnetization       0.0000620
 augmentation part       -0.0531200 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.68554129
  -exchange      EXHF   =        19.73472982
  -V(xc)+E(xc)   XCENC  =       -50.23227863
  PAW double counting   =      5941.05456777    -5880.45299755
  entropy T*S    EENTRO =        -0.00374502
  eigenvalues    EBANDS =       -32.70157102
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.99062136 eV

  energy without entropy =       -7.98687634  energy(sigma->0) =       -7.98937302
  exchange ACFDT corr.  =        -0.01678692  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5530: real time      0.5572
    SETDIJ:  cpu time      1.2189: real time      1.2237
    TRIAL :  cpu time     15.6377: real time     15.7540
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0679: real time      0.0686
    --------------------------------------------
      LOOP:  cpu time     17.4791: real time     17.6051

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5502423E-01  (-0.4684226E-01)
 number of electron       9.0000000 magnetization       0.0000643
 augmentation part       -0.0421729 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.78788447
  -exchange      EXHF   =        19.73991404
  -V(xc)+E(xc)   XCENC  =       -50.23167312
  PAW double counting   =      9933.93660595    -9873.33933599
  entropy T*S    EENTRO =        -0.00333150
  eigenvalues    EBANDS =       -32.65620912
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04564559 eV

  energy without entropy =       -8.04231408  energy(sigma->0) =       -8.04453509
  exchange ACFDT corr.  =        -0.01561345  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5522: real time      0.5564
    SETDIJ:  cpu time      1.2165: real time      1.2221
    TRIAL :  cpu time     15.6136: real time     15.7280
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0676: real time      0.0683
    --------------------------------------------
      LOOP:  cpu time     17.4516: real time     17.5765

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4169575E-01  (-0.3376403E-01)
 number of electron       9.0000000 magnetization       0.0000664
 augmentation part       -0.0323378 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.85052700
  -exchange      EXHF   =        19.74209294
  -V(xc)+E(xc)   XCENC  =       -50.23370083
  PAW double counting   =     15311.33356605   -15250.74227814
  entropy T*S    EENTRO =        -0.00293419
  eigenvalues    EBANDS =       -32.62984499
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.08734134 eV

  energy without entropy =       -8.08440715  energy(sigma->0) =       -8.08636327
  exchange ACFDT corr.  =        -0.01461188  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5522: real time      0.5562
    SETDIJ:  cpu time      1.2138: real time      1.2186
    TRIAL :  cpu time     15.6245: real time     15.7401
    CORREC:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0675: real time      0.0683
    --------------------------------------------
      LOOP:  cpu time     17.4597: real time     17.5849

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2959891E-01  (-0.2271275E-01)
 number of electron       9.0000000 magnetization       0.0000685
 augmentation part       -0.0236996 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.88122348
  -exchange      EXHF   =        19.74242682
  -V(xc)+E(xc)   XCENC  =       -50.23596463
  PAW double counting   =     22072.66428040   -22012.07847467
  entropy T*S    EENTRO =        -0.00255166
  eigenvalues    EBANDS =       -32.62173264
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.11694025 eV

  energy without entropy =       -8.11438858  energy(sigma->0) =       -8.11608969
  exchange ACFDT corr.  =        -0.01373960  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5529: real time      0.5574
    SETDIJ:  cpu time      1.2096: real time      1.2145
    TRIAL :  cpu time     15.5631: real time     15.6815
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0651: real time      0.0658
    --------------------------------------------
      LOOP:  cpu time     17.3923: real time     17.5207

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1956046E-01  (-0.1398608E-01)
 number of electron       9.0000000 magnetization       0.0000705
 augmentation part       -0.0165590 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.89650161
  -exchange      EXHF   =        19.74241284
  -V(xc)+E(xc)   XCENC  =       -50.23718063
  PAW double counting   =     29923.71945644   -29863.13772340
  entropy T*S    EENTRO =        -0.00219448
  eigenvalues    EBANDS =       -32.62109482
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13650070 eV

  energy without entropy =       -8.13430623  energy(sigma->0) =       -8.13576921
  exchange ACFDT corr.  =        -0.01298255  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5521: real time      0.5564
    SETDIJ:  cpu time      1.2072: real time      1.2120
    TRIAL :  cpu time     15.5559: real time     15.6715
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0648: real time      0.0654
    --------------------------------------------
      LOOP:  cpu time     17.3815: real time     17.5068

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1178059E-01  (-0.7717985E-02)
 number of electron       9.0000000 magnetization       0.0000726
 augmentation part       -0.0111132 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.90952916
  -exchange      EXHF   =        19.74287328
  -V(xc)+E(xc)   XCENC  =       -50.23738603
  PAW double counting   =     38156.96029177   -38096.38138856
  entropy T*S    EENTRO =        -0.00187267
  eigenvalues    EBANDS =       -32.61763025
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14828129 eV

  energy without entropy =       -8.14640863  energy(sigma->0) =       -8.14765707
  exchange ACFDT corr.  =        -0.01233612  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5528: real time      0.5574
    SETDIJ:  cpu time      1.2112: real time      1.2161
    TRIAL :  cpu time     15.5594: real time     15.6748
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0650: real time      0.0656
    --------------------------------------------
      LOOP:  cpu time     17.3897: real time     17.5154

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6336675E-02  (-0.3798869E-02)
 number of electron       9.0000000 magnetization       0.0000746
 augmentation part       -0.0072780 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.92374286
  -exchange      EXHF   =        19.74369430
  -V(xc)+E(xc)   XCENC  =       -50.23730817
  PAW double counting   =     45842.82509873   -45782.24831937
  entropy T*S    EENTRO =        -0.00159090
  eigenvalues    EBANDS =       -32.60885007
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15461797 eV

  energy without entropy =       -8.15302707  energy(sigma->0) =       -8.15408767
  exchange ACFDT corr.  =        -0.01179487  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5530: real time      0.5573
    SETDIJ:  cpu time      1.2176: real time      1.2229
    TRIAL :  cpu time     15.5000: real time     15.6153
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0651: real time      0.0658
    --------------------------------------------
      LOOP:  cpu time     17.3372: real time     17.4628

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3027876E-02  (-0.1671039E-02)
 number of electron       9.0000000 magnetization       0.0000768
 augmentation part       -0.0047666 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.93678943
  -exchange      EXHF   =        19.74446022
  -V(xc)+E(xc)   XCENC  =       -50.23749269
  PAW double counting   =     52240.36339378   -52179.78844616
  entropy T*S    EENTRO =        -0.00134857
  eigenvalues    EBANDS =       -32.59786281
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15764584 eV

  energy without entropy =       -8.15629727  energy(sigma->0) =       -8.15719632
  exchange ACFDT corr.  =        -0.01134856  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5529: real time      0.5573
    SETDIJ:  cpu time      1.2096: real time      1.2143
    TRIAL :  cpu time     15.4919: real time     15.6076
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0650: real time      0.0657
    --------------------------------------------
      LOOP:  cpu time     17.3209: real time     17.4463

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1284566E-02  (-0.6624131E-03)
 number of electron       9.0000000 magnetization       0.0000790
 augmentation part       -0.0032366 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.94575024
  -exchange      EXHF   =        19.74498068
  -V(xc)+E(xc)   XCENC  =       -50.23797586
  PAW double counting   =     57021.23513902   -56960.66181731
  entropy T*S    EENTRO =        -0.00114203
  eigenvalues    EBANDS =       -32.58884026
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15893041 eV

  energy without entropy =       -8.15778838  energy(sigma->0) =       -8.15854973
  exchange ACFDT corr.  =        -0.01098321  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5524: real time      0.5567
    SETDIJ:  cpu time      1.2213: real time      1.2262
    TRIAL :  cpu time     15.5262: real time     15.6402
    CORREC:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0651: real time      0.0657
    --------------------------------------------
      LOOP:  cpu time     17.3664: real time     17.4903

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4898133E-03  (-0.2556584E-03)
 number of electron       9.0000000 magnetization       0.0000813
 augmentation part       -0.0023909 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.94949767
  -exchange      EXHF   =        19.74532263
  -V(xc)+E(xc)   XCENC  =       -50.23850594
  PAW double counting   =     60226.47050314   -60165.89835547
  entropy T*S    EENTRO =        -0.00096667
  eigenvalues    EBANDS =       -32.58442703
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15942022 eV

  energy without entropy =       -8.15845356  energy(sigma->0) =       -8.15909800
  exchange ACFDT corr.  =        -0.01068436  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5521: real time      0.5563
    SETDIJ:  cpu time      1.2225: real time      1.2274
    TRIAL :  cpu time     15.5414: real time     15.6552
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0650: real time      0.0656
    --------------------------------------------
      LOOP:  cpu time     17.3824: real time     17.5061

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1879086E-03  (-0.1203932E-03)
 number of electron       9.0000000 magnetization       0.0000838
 augmentation part       -0.0019920 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.94961369
  -exchange      EXHF   =        19.74562040
  -V(xc)+E(xc)   XCENC  =       -50.23888438
  PAW double counting   =     62114.64445422   -62054.07299549
  entropy T*S    EENTRO =        -0.00081807
  eigenvalues    EBANDS =       -32.58390466
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15960813 eV

  energy without entropy =       -8.15879006  energy(sigma->0) =       -8.15933544
  exchange ACFDT corr.  =        -0.01043936  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5530: real time      0.5573
    SETDIJ:  cpu time      1.2223: real time      1.2272
    TRIAL :  cpu time     15.5392: real time     15.6521
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0649: real time      0.0655
    --------------------------------------------
      LOOP:  cpu time     17.3809: real time     17.5035

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9493189E-04  (-0.7764756E-04)
 number of electron       9.0000000 magnetization       0.0000863
 augmentation part       -0.0018652 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.94848165
  -exchange      EXHF   =        19.74592245
  -V(xc)+E(xc)   XCENC  =       -50.23909116
  PAW double counting   =     63052.61402839   -62992.04309102
  entropy T*S    EENTRO =        -0.00069229
  eigenvalues    EBANDS =       -32.58485414
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15970306 eV

  energy without entropy =       -8.15901077  energy(sigma->0) =       -8.15947230
  exchange ACFDT corr.  =        -0.01023800  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5522: real time      0.5564
    SETDIJ:  cpu time      1.2253: real time      1.2302
    TRIAL :  cpu time     15.5193: real time     15.6328
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0652: real time      0.0659
    --------------------------------------------
      LOOP:  cpu time     17.3635: real time     17.4868

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6702801E-04  (-0.5824424E-04)
 number of electron       9.0000000 magnetization       0.0000890
 augmentation part       -0.0018834 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.94739076
  -exchange      EXHF   =        19.74621220
  -V(xc)+E(xc)   XCENC  =       -50.23920017
  PAW double counting   =     63389.96661925   -63329.39587703
  entropy T*S    EENTRO =        -0.00058596
  eigenvalues    EBANDS =       -32.58612343
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15977009 eV

  energy without entropy =       -8.15918413  energy(sigma->0) =       -8.15957477
  exchange ACFDT corr.  =        -0.01007210  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5522: real time      0.5565
    SETDIJ:  cpu time      1.2218: real time      1.2266
    TRIAL :  cpu time     15.5256: real time     15.6388
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0650: real time      0.0657
    --------------------------------------------
      LOOP:  cpu time     17.3661: real time     17.4891

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5242854E-04  (-0.4333315E-04)
 number of electron       9.0000000 magnetization       0.0000917
 augmentation part       -0.0019643 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.94668695
  -exchange      EXHF   =        19.74646964
  -V(xc)+E(xc)   XCENC  =       -50.23927067
  PAW double counting   =     63402.75684902   -63342.18614765
  entropy T*S    EENTRO =        -0.00049618
  eigenvalues    EBANDS =       -32.58713210
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15982252 eV

  energy without entropy =       -8.15932634  energy(sigma->0) =       -8.15965713
  exchange ACFDT corr.  =        -0.00993515  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5523: real time      0.5565
    SETDIJ:  cpu time      1.2214: real time      1.2263
    TRIAL :  cpu time     15.5127: real time     15.6254
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0649: real time      0.0656
    --------------------------------------------
      LOOP:  cpu time     17.3527: real time     17.4753

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3960240E-04  (-0.3081171E-04)
 number of electron       9.0000000 magnetization       0.0000946
 augmentation part       -0.0020621 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.94631932
  -exchange      EXHF   =        19.74669148
  -V(xc)+E(xc)   XCENC  =       -50.23932612
  PAW double counting   =     63271.31588796   -63210.74516226
  entropy T*S    EENTRO =        -0.00042045
  eigenvalues    EBANDS =       -32.58781983
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15986212 eV

  energy without entropy =       -8.15944167  energy(sigma->0) =       -8.15972197
  exchange ACFDT corr.  =        -0.00982186  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5522: real time      0.5563
    SETDIJ:  cpu time      1.2227: real time      1.2276
    TRIAL :  cpu time     15.5223: real time     15.6351
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0649: real time      0.0656
    --------------------------------------------
      LOOP:  cpu time     17.3636: real time     17.4861

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2838192E-04  (-0.2101151E-04)
 number of electron       9.0000000 magnetization       0.0000976
 augmentation part       -0.0021529 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.94617335
  -exchange      EXHF   =        19.74688224
  -V(xc)+E(xc)   XCENC  =       -50.23937026
  PAW double counting   =     63094.88051188   -63034.30977988
  entropy T*S    EENTRO =        -0.00035663
  eigenvalues    EBANDS =       -32.58822284
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15989050 eV

  energy without entropy =       -8.15953387  energy(sigma->0) =       -8.15977163
  exchange ACFDT corr.  =        -0.00972799  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5529: real time      0.5571
    SETDIJ:  cpu time      1.2250: real time      1.2300
    TRIAL :  cpu time     15.5443: real time     15.6571
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0651: real time      0.0659
    --------------------------------------------
      LOOP:  cpu time     17.3888: real time     17.5115

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1954424E-04  (-0.1401624E-04)
 number of electron       9.0000000 magnetization       0.0001007
 augmentation part       -0.0022269 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.94611981
  -exchange      EXHF   =        19.74704570
  -V(xc)+E(xc)   XCENC  =       -50.23940269
  PAW double counting   =     62924.90729054   -62864.33651549
  entropy T*S    EENTRO =        -0.00030286
  eigenvalues    EBANDS =       -32.58853381
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15991005 eV

  energy without entropy =       -8.15960719  energy(sigma->0) =       -8.15980909
  exchange ACFDT corr.  =        -0.00965007  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5521: real time      0.5562
    SETDIJ:  cpu time      1.2266: real time      1.2316
    TRIAL :  cpu time     15.5317: real time     15.6433
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0651: real time      0.0657
    --------------------------------------------
      LOOP:  cpu time     17.3768: real time     17.4982

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1315942E-04  (-0.9388233E-05)
 number of electron       9.0000000 magnetization       0.0001040
 augmentation part       -0.0022832 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.94607264
  -exchange      EXHF   =        19.74718404
  -V(xc)+E(xc)   XCENC  =       -50.23942595
  PAW double counting   =     62784.83501008   -62724.26427150
  entropy T*S    EENTRO =        -0.00025754
  eigenvalues    EBANDS =       -32.58872651
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15992321 eV

  energy without entropy =       -8.15966567  energy(sigma->0) =       -8.15983736
  exchange ACFDT corr.  =        -0.00958528  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5522: real time      0.5565
    SETDIJ:  cpu time      1.2250: real time      1.2298
    TRIAL :  cpu time     15.5071: real time     15.6195
    CORREC:  cpu time      0.0010: real time      0.0010
    EDDIAG:  cpu time     15.4371: real time     15.5480
    CHARGE:  cpu time      0.0649: real time      0.0655
    --------------------------------------------
      LOOP:  cpu time     32.7878: real time     33.0209

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8882082E-05  (-0.6388758E-05)
 number of electron       9.0000000 magnetization       0.0001074
 augmentation part       -0.0023239 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -327.94596681
  -exchange      EXHF   =        19.74739620
  -V(xc)+E(xc)   XCENC  =       -50.23944406
  PAW double counting   =     62678.54716045   -62617.97645368
  entropy T*S    EENTRO =        -0.00021932
  eigenvalues    EBANDS =       -32.58895250
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15993209 eV

  energy without entropy =       -8.15971277  energy(sigma->0) =       -8.15985898
  exchange ACFDT corr.  =        -0.00953128  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.8484


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.0720       2 -71.4308       3 -71.0720
 
 
 
 E-fermi :   1.4132     XC(G=0):  -4.3869     alpha+bet : -7.1006

 Fermi energy:         1.4131867036

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.9009      1.00000
      2      -9.7090      1.00000
      3      -6.4693      1.00000
      4      -2.3263      1.00000
      5       2.4209     -0.00000
      6       4.8895     -0.00000
      7       5.2422     -0.00000
      8       9.1498      0.00000
      9       9.4201      0.00000
     10      14.8891      0.00000
     11      14.8893      0.00000
     12      15.0067      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0657      1.00000
      2      -8.8733      1.00000
      3      -5.6170      1.00000
      4      -1.4948      1.00000
      5       3.1252     -0.00000
      6       5.5609     -0.00000
      7       5.9129     -0.00000
      8       8.4275      0.00000
      9       9.8341      0.00000
     10       9.9940      0.00000
     11      10.4314      0.00000
     12      11.7881      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0657      1.00000
      2      -8.8733      1.00000
      3      -5.6170      1.00000
      4      -1.4948      1.00000
      5       3.1252     -0.00000
      6       5.5609     -0.00000
      7       5.9129     -0.00000
      8       8.4275      0.00000
      9       9.8341      0.00000
     10       9.9940      0.00000
     11      10.4314      0.00000
     12      11.7881      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0657      1.00000
      2      -8.8733      1.00000
      3      -5.6170      1.00000
      4      -1.4948      1.00000
      5       3.1252     -0.00000
      6       5.5609     -0.00000
      7       5.9129     -0.00000
      8       8.4275      0.00000
      9       9.8341      0.00000
     10       9.9940      0.00000
     11      10.4314      0.00000
     12      11.7881      0.00000

 k-point     5 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5520      1.00000
      2      -6.3589      1.00000
      3      -3.0659      1.00000
      4       0.7646      1.00002
      5       1.8231     -0.00681
      6       3.6736     -0.00000
      7       5.3883     -0.00000
      8       6.6510     -0.00000
      9       7.7262      0.00000
     10       7.9839      0.00000
     11       9.8386      0.00000
     12      10.0657      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.5520      1.00000
      2      -6.3589      1.00000
      3      -3.0659      1.00000
      4       0.7646      1.00002
      5       1.8231     -0.00681
      6       3.6736     -0.00000
      7       5.3883     -0.00000
      8       6.6510     -0.00000
      9       7.7262      0.00000
     10       7.9839      0.00000
     11       9.8386      0.00000
     12      10.0657      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.5520      1.00000
      2      -6.3589      1.00000
      3      -3.0659      1.00000
      4       0.7646      1.00002
      5       1.8231     -0.00681
      6       3.6736     -0.00000
      7       5.3883     -0.00000
      8       6.6510     -0.00000
      9       7.7262      0.00000
     10       7.9839      0.00000
     11       9.8386      0.00000
     12      10.0657      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3763      1.00000
      2      -4.2988      1.00000
      3      -2.4683      1.00000
      4      -1.8455      1.00000
      5       1.0191      1.00922
      6       1.6075     -0.01877
      7       5.0100     -0.00000
      8       5.0898     -0.00000
      9       8.7296      0.00000
     10       8.8064      0.00000
     11       9.1813      0.00000
     12      10.9496      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3763      1.00000
      2      -4.2988      1.00000
      3      -2.4683      1.00000
      4      -1.8455      1.00000
      5       1.0191      1.00922
      6       1.6075     -0.01877
      7       5.0100     -0.00000
      8       5.0898     -0.00000
      9       8.7296      0.00000
     10       8.8064      0.00000
     11       9.1813      0.00000
     12      10.9496      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3763      1.00000
      2      -4.2988      1.00000
      3      -2.4683      1.00000
      4      -1.8455      1.00000
      5       1.0191      1.00922
      6       1.6075     -0.01876
      7       5.0100     -0.00000
      8       5.0898     -0.00000
      9       8.7296      0.00000
     10       8.8064      0.00000
     11       9.1813      0.00000
     12      10.9496      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3928      1.00000
      2      -7.1994      1.00000
      3      -3.9110      1.00000
      4       0.1588      1.00000
      5       4.3265     -0.00000
      6       5.3284     -0.00000
      7       5.7947     -0.00000
      8       7.0153      0.00000
      9       7.1687      0.00000
     10       7.3638      0.00000
     11       7.8405      0.00000
     12      10.3754      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.3928      1.00000
      2      -7.1994      1.00000
      3      -3.9110      1.00000
      4       0.1588      1.00000
      5       4.3265     -0.00000
      6       5.3284     -0.00000
      7       5.7947     -0.00000
      8       7.0153      0.00000
      9       7.1687      0.00000
     10       7.3638      0.00000
     11       7.8404      0.00000
     12      10.3752      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3928      1.00000
      2      -7.1994      1.00000
      3      -3.9110      1.00000
      4       0.1588      1.00000
      5       4.3265     -0.00000
      6       5.3284     -0.00000
      7       5.7947     -0.00000
      8       7.0153      0.00000
      9       7.1687      0.00000
     10       7.3638      0.00000
     11       7.8404      0.00000
     12      10.3754      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -6.0299      1.00000
      2      -3.8584      1.00000
      3      -1.1886      1.00000
      4      -0.3702      1.00000
      5       1.2908      0.92261
      6       3.2558     -0.00000
      7       3.9936     -0.00000
      8       4.6505     -0.00000
      9       6.0703     -0.00000
     10       7.4003      0.00000
     11       8.2611      0.00000
     12       8.9185      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.0299      1.00000
      2      -3.8584      1.00000
      3      -1.1886      1.00000
      4      -0.3702      1.00000
      5       1.2909      0.92259
      6       3.2558     -0.00000
      7       3.9936     -0.00000
      8       4.6505     -0.00000
      9       6.0703     -0.00000
     10       7.4003      0.00000
     11       8.2611      0.00000
     12       8.9185      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0299      1.00000
      2      -3.8584      1.00000
      3      -1.1886      1.00000
      4      -0.3702      1.00000
      5       1.2908      0.92262
      6       3.2558     -0.00000
      7       3.9936     -0.00000
      8       4.6505     -0.00000
      9       6.0703     -0.00000
     10       7.4003      0.00000
     11       8.2611      0.00000
     12       8.9185      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -6.0299      1.00000
      2      -3.8584      1.00000
      3      -1.1886      1.00000
      4      -0.3702      1.00000
      5       1.2908      0.92261
      6       3.2558     -0.00000
      7       3.9936     -0.00000
      8       4.6505     -0.00000
      9       6.0703     -0.00000
     10       7.4003      0.00000
     11       8.2611      0.00000
     12       8.9185      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.0299      1.00000
      2      -3.8584      1.00000
      3      -1.1886      1.00000
      4      -0.3702      1.00000
      5       1.2908      0.92262
      6       3.2558     -0.00000
      7       3.9936     -0.00000
      8       4.6505     -0.00000
      9       6.0703     -0.00000
     10       7.4003      0.00000
     11       8.2611      0.00000
     12       8.9185      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0299      1.00000
      2      -3.8584      1.00000
      3      -1.1886      1.00000
      4      -0.3702      1.00000
      5       1.2909      0.92259
      6       3.2558     -0.00000
      7       3.9936     -0.00000
      8       4.6505     -0.00000
      9       6.0703     -0.00000
     10       7.4003      0.00000
     11       8.2611      0.00000
     12       8.9185      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.8853      1.00000
      2      -1.8853      1.00000
      3      -1.7477      1.00000
      4      -0.3495      1.00000
      5       0.5738      1.00000
      6       0.5738      1.00000
      7       3.7084     -0.00000
      8       3.7084     -0.00000
      9       4.2614     -0.00000
     10       7.2610      0.00000
     11       7.2610      0.00000
     12       7.3400      0.00000
 Fermi energy:         1.4131867036

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.9008      1.00000
      2      -9.7089      1.00000
      3      -6.4693      1.00000
      4      -2.3263      1.00000
      5       2.4209     -0.00000
      6       4.8895     -0.00000
      7       5.2422     -0.00000
      8       9.1498      0.00000
      9       9.4201      0.00000
     10      14.8891      0.00000
     11      14.8896      0.00000
     12      15.0067      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0656      1.00000
      2      -8.8732      1.00000
      3      -5.6170      1.00000
      4      -1.4948      1.00000
      5       3.1252     -0.00000
      6       5.5609     -0.00000
      7       5.9129     -0.00000
      8       8.4275      0.00000
      9       9.8341      0.00000
     10       9.9940      0.00000
     11      10.4314      0.00000
     12      11.7882      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0656      1.00000
      2      -8.8732      1.00000
      3      -5.6170      1.00000
      4      -1.4948      1.00000
      5       3.1252     -0.00000
      6       5.5609     -0.00000
      7       5.9129     -0.00000
      8       8.4275      0.00000
      9       9.8341      0.00000
     10       9.9940      0.00000
     11      10.4314      0.00000
     12      11.7882      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0656      1.00000
      2      -8.8732      1.00000
      3      -5.6170      1.00000
      4      -1.4948      1.00000
      5       3.1252     -0.00000
      6       5.5609     -0.00000
      7       5.9129     -0.00000
      8       8.4275      0.00000
      9       9.8341      0.00000
     10       9.9940      0.00000
     11      10.4314      0.00000
     12      11.7882      0.00000

 k-point     5 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5519      1.00000
      2      -6.3587      1.00000
      3      -3.0659      1.00000
      4       0.7647      1.00002
      5       1.8231     -0.00680
      6       3.6737     -0.00000
      7       5.3883     -0.00000
      8       6.6511     -0.00000
      9       7.7263      0.00000
     10       7.9839      0.00000
     11       9.8387      0.00000
     12      10.0657      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.5519      1.00000
      2      -6.3587      1.00000
      3      -3.0659      1.00000
      4       0.7647      1.00002
      5       1.8231     -0.00680
      6       3.6737     -0.00000
      7       5.3883     -0.00000
      8       6.6511     -0.00000
      9       7.7263      0.00000
     10       7.9839      0.00000
     11       9.8387      0.00000
     12      10.0657      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.5519      1.00000
      2      -6.3587      1.00000
      3      -3.0659      1.00000
      4       0.7647      1.00002
      5       1.8231     -0.00680
      6       3.6737     -0.00000
      7       5.3883     -0.00000
      8       6.6511     -0.00000
      9       7.7263      0.00000
     10       7.9839      0.00000
     11       9.8387      0.00000
     12      10.0657      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3762      1.00000
      2      -4.2987      1.00000
      3      -2.4681      1.00000
      4      -1.8453      1.00000
      5       1.0192      1.00923
      6       1.6076     -0.01882
      7       5.0101     -0.00000
      8       5.0898     -0.00000
      9       8.7296      0.00000
     10       8.8064      0.00000
     11       9.1813      0.00000
     12      10.9497      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3762      1.00000
      2      -4.2987      1.00000
      3      -2.4681      1.00000
      4      -1.8453      1.00000
      5       1.0192      1.00923
      6       1.6076     -0.01881
      7       5.0101     -0.00000
      8       5.0898     -0.00000
      9       8.7296      0.00000
     10       8.8064      0.00000
     11       9.1813      0.00000
     12      10.9497      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3762      1.00000
      2      -4.2987      1.00000
      3      -2.4681      1.00000
      4      -1.8453      1.00000
      5       1.0192      1.00923
      6       1.6076     -0.01884
      7       5.0101     -0.00000
      8       5.0898     -0.00000
      9       8.7296      0.00000
     10       8.8064      0.00000
     11       9.1813      0.00000
     12      10.9497      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3927      1.00000
      2      -7.1993      1.00000
      3      -3.9109      1.00000
      4       0.1588      1.00000
      5       4.3265     -0.00000
      6       5.3285     -0.00000
      7       5.7948     -0.00000
      8       7.0154      0.00000
      9       7.1688      0.00000
     10       7.3638      0.00000
     11       7.8406      0.00000
     12      10.3624      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.3927      1.00000
      2      -7.1993      1.00000
      3      -3.9109      1.00000
      4       0.1588      1.00000
      5       4.3265     -0.00000
      6       5.3285     -0.00000
      7       5.7948     -0.00000
      8       7.0154      0.00000
      9       7.1688      0.00000
     10       7.3638      0.00000
     11       7.8406      0.00000
     12      10.3538      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3927      1.00000
      2      -7.1993      1.00000
      3      -3.9109      1.00000
      4       0.1588      1.00000
      5       4.3265     -0.00000
      6       5.3285     -0.00000
      7       5.7948     -0.00000
      8       7.0154      0.00000
      9       7.1688      0.00000
     10       7.3638      0.00000
     11       7.8406      0.00000
     12      10.3738      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -6.0299      1.00000
      2      -3.8582      1.00000
      3      -1.1885      1.00000
      4      -0.3701      1.00000
      5       1.2910      0.92229
      6       3.2559     -0.00000
      7       3.9937     -0.00000
      8       4.6506     -0.00000
      9       6.0704     -0.00000
     10       7.4003      0.00000
     11       8.2611      0.00000
     12       8.9185      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.0299      1.00000
      2      -3.8582      1.00000
      3      -1.1885      1.00000
      4      -0.3701      1.00000
      5       1.2910      0.92232
      6       3.2559     -0.00000
      7       3.9937     -0.00000
      8       4.6506     -0.00000
      9       6.0704     -0.00000
     10       7.4003      0.00000
     11       8.2611      0.00000
     12       8.9185      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0299      1.00000
      2      -3.8582      1.00000
      3      -1.1885      1.00000
      4      -0.3701      1.00000
      5       1.2910      0.92227
      6       3.2559     -0.00000
      7       3.9937     -0.00000
      8       4.6506     -0.00000
      9       6.0704     -0.00000
     10       7.4003      0.00000
     11       8.2611      0.00000
     12       8.9185      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -6.0299      1.00000
      2      -3.8582      1.00000
      3      -1.1885      1.00000
      4      -0.3701      1.00000
      5       1.2910      0.92230
      6       3.2559     -0.00000
      7       3.9937     -0.00000
      8       4.6506     -0.00000
      9       6.0704     -0.00000
     10       7.4003      0.00000
     11       8.2611      0.00000
     12       8.9185      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.0299      1.00000
      2      -3.8582      1.00000
      3      -1.1885      1.00000
      4      -0.3701      1.00000
      5       1.2910      0.92227
      6       3.2559     -0.00000
      7       3.9937     -0.00000
      8       4.6506     -0.00000
      9       6.0704     -0.00000
     10       7.4003      0.00000
     11       8.2611      0.00000
     12       8.9185      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0299      1.00000
      2      -3.8582      1.00000
      3      -1.1885      1.00000
      4      -0.3701      1.00000
      5       1.2910      0.92231
      6       3.2559     -0.00000
      7       3.9937     -0.00000
      8       4.6506     -0.00000
      9       6.0704     -0.00000
     10       7.4003      0.00000
     11       8.2611      0.00000
     12       8.9185      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.8852      1.00000
      2      -1.8852      1.00000
      3      -1.7476      1.00000
      4      -0.3493      1.00000
      5       0.5739      1.00000
      6       0.5740      1.00000
      7       3.7084     -0.00000
      8       3.7085     -0.00000
      9       4.2614     -0.00000
     10       7.2611      0.00000
     11       7.2611      0.00000
     12       7.3400      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.109  13.844   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.844  23.629   0.000  -0.004   0.000   0.000  -0.012   0.000
  0.000   0.000   1.879  -0.000   0.000   5.473  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.476  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.473
  0.000   0.000   5.473  -0.000   0.000  15.797  -0.000   0.000
 -0.007  -0.012  -0.000   5.476  -0.000  -0.000  15.805  -0.000
  0.000   0.000   0.000  -0.000   5.473   0.000  -0.000  15.797
 pseudopotential strength for first ion, spin component:           2
  8.109  13.844  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.844  23.629  -0.000  -0.004  -0.000  -0.000  -0.012  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.473  -0.000   0.000
 -0.002  -0.004  -0.000   1.880   0.000  -0.000   5.476   0.000
 -0.000  -0.000   0.000   0.000   1.879   0.000   0.000   5.473
 -0.000  -0.000   5.473  -0.000   0.000  15.797  -0.000   0.000
 -0.007  -0.012  -0.000   5.476   0.000  -0.000  15.805   0.000
 -0.000  -0.000   0.000   0.000   5.473   0.000   0.000  15.797
 total augmentation occupancy for first ion, spin component:           1
118.159 -63.095  -0.000  -0.003   0.000   0.000  -0.036  -0.000
-63.095  33.693   0.000  -0.008  -0.000  -0.000   0.021   0.000
 -0.000   0.000   2.123   0.000  -0.000  -0.329  -0.000   0.000
 -0.003  -0.008   0.000   1.683   0.000  -0.000  -0.260  -0.000
  0.000  -0.000  -0.000   0.000   2.123   0.000  -0.000  -0.329
  0.000  -0.000  -0.329  -0.000   0.000   0.051   0.000  -0.000
 -0.036   0.021  -0.000  -0.260  -0.000   0.000   0.040   0.000
 -0.000   0.000   0.000  -0.000  -0.329  -0.000   0.000   0.051
 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      0.0011: real time      0.0011
    FORHF :  cpu time      8.7783: real time      8.8348
    FORNL :  cpu time      0.2392: real time      0.2421
    FORCOR:  cpu time      1.7766: real time      1.7857
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.384E-05 -.178E-04 0.121E+03   -.923E-13 -.547E-13 -.119E+03   0.421E-05 0.189E-04 -.145E+01
   -.110E-06 -.481E-05 0.615E-06   0.132E-12 0.829E-13 0.000E+00   0.598E-07 0.568E-05 0.304E-05
   0.371E-05 0.264E-04 -.121E+03   -.450E-13 -.287E-13 0.119E+03   -.403E-05 -.277E-04 0.145E+01
 -----------------------------------------------------------------------------------------------
   -.256E-05 0.263E-05 0.856E-05   -.554E-14 -.486E-15 0.000E+00   0.250E-06 -.304E-05 -.342E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000000      0.000000     -0.046378
      2.85746      1.64976      2.33311        -0.000000      0.000000     -0.000025
      0.00000      0.00000      4.66621         0.000000     -0.000001      0.046403
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000001     -0.000026


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.15993209 eV

  energy  without entropy=       -8.15971277  energy(sigma->0) =       -8.15985898
 


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


    POTLOK:  cpu time      1.7845: real time      1.7935


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.104E-03   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time      0.9275: real time     17.7719
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0109: real time      0.0109
    POTLOK:  cpu time      1.7847: real time      1.7947
    EDDIAG:  cpu time     15.4371: real time     15.5496
    CHARGE:  cpu time      0.0635: real time      0.0652
 writing wavefunctions
     LOOP+:  cpu time    464.9363: real time    511.1545


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


    POTLOK:  cpu time      0.5517: real time      0.5566
    SETDIJ:  cpu time      1.2276: real time      1.2325
    TRIAL :  cpu time     15.3686: real time     15.4826
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0646: real time      0.0653
    --------------------------------------------
      LOOP:  cpu time     17.2150: real time     17.3402

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2253073E-04  (-0.4647027E-04)
 number of electron       9.0000000 magnetization       0.0001320
 augmentation part       -0.0023468 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       160.80336267
  -Hartree energ DENC   =      -327.75863447
  -exchange      EXHF   =        19.74577129
  -V(xc)+E(xc)   XCENC  =       -50.24017395
  PAW double counting   =     62612.14660675   -62551.57578799
  entropy T*S    EENTRO =        -0.00020231
  eigenvalues    EBANDS =       -32.50679145
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15994574 eV

  energy without entropy =       -8.15974343  energy(sigma->0) =       -8.15987830
  exchange ACFDT corr.  =        -0.00942833  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5541: real time      0.5582
    SETDIJ:  cpu time      1.2271: real time      1.2322
    TRIAL :  cpu time     15.3841: real time     15.4977
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0645: real time      0.0652
    --------------------------------------------
      LOOP:  cpu time     17.2314: real time     17.3548

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3873515E-04  (-0.3979166E-04)
 number of electron       9.0000000 magnetization       0.0001354
 augmentation part       -0.0023522 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       160.80336267
  -Hartree energ DENC   =      -327.72187684
  -exchange      EXHF   =        19.74537367
  -V(xc)+E(xc)   XCENC  =       -50.24030985
  PAW double counting   =     62606.85990147   -62546.28908206
  entropy T*S    EENTRO =        -0.00020885
  eigenvalues    EBANDS =       -32.54304743
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15998447 eV

  energy without entropy =       -8.15977562  energy(sigma->0) =       -8.15991486
  exchange ACFDT corr.  =        -0.00943430  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5524: real time      0.5564
    SETDIJ:  cpu time      1.2304: real time      1.2354
    TRIAL :  cpu time     15.3274: real time     15.4406
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0651: real time      0.0658
    --------------------------------------------
      LOOP:  cpu time     17.1768: real time     17.2997

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2952827E-04  (-0.1963803E-04)
 number of electron       9.0000000 magnetization       0.0001394
 augmentation part       -0.0023582 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       160.80336267
  -Hartree energ DENC   =      -327.68553636
  -exchange      EXHF   =        19.74495553
  -V(xc)+E(xc)   XCENC  =       -50.24045318
  PAW double counting   =     62600.37038656   -62539.79958362
  entropy T*S    EENTRO =        -0.00021004
  eigenvalues    EBANDS =       -32.57883297
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.16001400 eV

  energy without entropy =       -8.15980396  energy(sigma->0) =       -8.15994399
  exchange ACFDT corr.  =        -0.00943944  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5528: real time      0.5568
    SETDIJ:  cpu time      1.2299: real time      1.2352
    TRIAL :  cpu time     15.3406: real time     15.4555
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0650: real time      0.0657
    --------------------------------------------
      LOOP:  cpu time     17.1897: real time     17.3146

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1414419E-04  (-0.1036447E-04)
 number of electron       9.0000000 magnetization       0.0001439
 augmentation part       -0.0023636 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       160.80336267
  -Hartree energ DENC   =      -327.66960645
  -exchange      EXHF   =        19.74472926
  -V(xc)+E(xc)   XCENC  =       -50.24053846
  PAW double counting   =     62594.13962334   -62533.56882212
  entropy T*S    EENTRO =        -0.00020638
  eigenvalues    EBANDS =       -32.59446256
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.16002814 eV

  energy without entropy =       -8.15982176  energy(sigma->0) =       -8.15995935
  exchange ACFDT corr.  =        -0.00944020  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5530: real time      0.5571
    SETDIJ:  cpu time      1.2265: real time      1.2314
    TRIAL :  cpu time     15.3646: real time     15.4788
    CORREC:  cpu time      0.0010: real time      0.0010
    EDDIAG:  cpu time     15.2616: real time     15.3729
    CHARGE:  cpu time      0.0644: real time      0.0651
    --------------------------------------------
      LOOP:  cpu time     32.4716: real time     32.7068

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7858966E-05  (-0.6024114E-05)
 number of electron       9.0000000 magnetization       0.0001487
 augmentation part       -0.0023683 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       160.80336267
  -Hartree energ DENC   =      -327.67268743
  -exchange      EXHF   =        19.74478766
  -V(xc)+E(xc)   XCENC  =       -50.24055852
  PAW double counting   =     62589.34009092   -62528.76930955
  entropy T*S    EENTRO =        -0.00020071
  eigenvalues    EBANDS =       -32.59132779
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.16003600 eV

  energy without entropy =       -8.15983530  energy(sigma->0) =       -8.15996910
  exchange ACFDT corr.  =        -0.00943691  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0931


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.0737       2 -71.4338       3 -71.0718
 
 
 
 E-fermi :   1.4146     XC(G=0):  -4.3875     alpha+bet : -7.1006

 Fermi energy:         1.4145683441

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8998      1.00000
      2      -9.7086      1.00000
      3      -6.4723      1.00000
      4      -2.3278      1.00000
      5       2.4176     -0.00000
      6       4.8889     -0.00000
      7       5.2417     -0.00000
      8       9.1486      0.00000
      9       9.4209      0.00000
     10      14.8900      0.00000
     11      14.8902      0.00000
     12      15.0075      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0646      1.00000
      2      -8.8729      1.00000
      3      -5.6200      1.00000
      4      -1.4963      1.00000
      5       3.1219     -0.00000
      6       5.5602     -0.00000
      7       5.9125     -0.00000
      8       8.4282      0.00000
      9       9.8309      0.00000
     10       9.9898      0.00000
     11      10.4387      0.00000
     12      11.7890      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0646      1.00000
      2      -8.8729      1.00000
      3      -5.6200      1.00000
      4      -1.4963      1.00000
      5       3.1219     -0.00000
      6       5.5602     -0.00000
      7       5.9125     -0.00000
      8       8.4282      0.00000
      9       9.8309      0.00000
     10       9.9898      0.00000
     11      10.4387      0.00000
     12      11.7890      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0646      1.00000
      2      -8.8729      1.00000
      3      -5.6200      1.00000
      4      -1.4963      1.00000
      5       3.1219     -0.00000
      6       5.5602     -0.00000
      7       5.9125     -0.00000
      8       8.4282      0.00000
      9       9.8309      0.00000
     10       9.9898      0.00000
     11      10.4387      0.00000
     12      11.7890      0.00000

 k-point     5 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5508      1.00000
      2      -6.3584      1.00000
      3      -3.0688      1.00000
      4       0.7638      1.00002
      5       1.8233     -0.00656
      6       3.6740     -0.00000
      7       5.3846     -0.00000
      8       6.6481     -0.00000
      9       7.7263      0.00000
     10       7.9843      0.00000
     11       9.8395      0.00000
     12      10.0646      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.5508      1.00000
      2      -6.3584      1.00000
      3      -3.0688      1.00000
      4       0.7638      1.00002
      5       1.8233     -0.00656
      6       3.6740     -0.00000
      7       5.3846     -0.00000
      8       6.6481     -0.00000
      9       7.7263      0.00000
     10       7.9843      0.00000
     11       9.8395      0.00000
     12      10.0646      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.5508      1.00000
      2      -6.3584      1.00000
      3      -3.0688      1.00000
      4       0.7638      1.00002
      5       1.8233     -0.00656
      6       3.6740     -0.00000
      7       5.3846     -0.00000
      8       6.6481     -0.00000
      9       7.7263      0.00000
     10       7.9843      0.00000
     11       9.8395      0.00000
     12      10.0646      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3752      1.00000
      2      -4.2975      1.00000
      3      -2.4674      1.00000
      4      -1.8457      1.00000
      5       1.0156      1.00841
      6       1.6054     -0.02069
      7       5.0087     -0.00000
      8       5.0880     -0.00000
      9       8.7266      0.00000
     10       8.8050      0.00000
     11       9.1822      0.00000
     12      10.9500      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3752      1.00000
      2      -4.2975      1.00000
      3      -2.4674      1.00000
      4      -1.8457      1.00000
      5       1.0156      1.00841
      6       1.6054     -0.02070
      7       5.0087     -0.00000
      8       5.0880     -0.00000
      9       8.7266      0.00000
     10       8.8051      0.00000
     11       9.1822      0.00000
     12      10.9500      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3752      1.00000
      2      -4.2975      1.00000
      3      -2.4674      1.00000
      4      -1.8457      1.00000
      5       1.0156      1.00841
      6       1.6054     -0.02069
      7       5.0087     -0.00000
      8       5.0880     -0.00000
      9       8.7266      0.00000
     10       8.8050      0.00000
     11       9.1822      0.00000
     12      10.9500      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3916      1.00000
      2      -7.1990      1.00000
      3      -3.9139      1.00000
      4       0.1573      1.00000
      5       4.3241     -0.00000
      6       5.3293     -0.00000
      7       5.7944     -0.00000
      8       7.0105      0.00000
      9       7.1741      0.00000
     10       7.3643      0.00000
     11       7.8397      0.00000
     12      10.3723      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.3916      1.00000
      2      -7.1990      1.00000
      3      -3.9139      1.00000
      4       0.1573      1.00000
      5       4.3241     -0.00000
      6       5.3293     -0.00000
      7       5.7944     -0.00000
      8       7.0105      0.00000
      9       7.1741      0.00000
     10       7.3643      0.00000
     11       7.8397      0.00000
     12      10.3719      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3916      1.00000
      2      -7.1990      1.00000
      3      -3.9139      1.00000
      4       0.1573      1.00000
      5       4.3241     -0.00000
      6       5.3293     -0.00000
      7       5.7944     -0.00000
      8       7.0105      0.00000
      9       7.1741      0.00000
     10       7.3643      0.00000
     11       7.8397      0.00000
     12      10.3722      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -6.0288      1.00000
      2      -3.8579      1.00000
      3      -1.1880      1.00000
      4      -0.3723      1.00000
      5       1.2908      0.92323
      6       3.2555     -0.00000
      7       3.9928     -0.00000
      8       4.6485     -0.00000
      9       6.0703     -0.00000
     10       7.3967      0.00000
     11       8.2602      0.00000
     12       8.9153      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.0288      1.00000
      2      -3.8579      1.00000
      3      -1.1880      1.00000
      4      -0.3723      1.00000
      5       1.2908      0.92322
      6       3.2555     -0.00000
      7       3.9928     -0.00000
      8       4.6485     -0.00000
      9       6.0703     -0.00000
     10       7.3967      0.00000
     11       8.2602      0.00000
     12       8.9153      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0288      1.00000
      2      -3.8579      1.00000
      3      -1.1880      1.00000
      4      -0.3723      1.00000
      5       1.2908      0.92324
      6       3.2555     -0.00000
      7       3.9928     -0.00000
      8       4.6485     -0.00000
      9       6.0703     -0.00000
     10       7.3967      0.00000
     11       8.2602      0.00000
     12       8.9153      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -6.0288      1.00000
      2      -3.8579      1.00000
      3      -1.1880      1.00000
      4      -0.3723      1.00000
      5       1.2908      0.92323
      6       3.2555     -0.00000
      7       3.9928     -0.00000
      8       4.6485     -0.00000
      9       6.0703     -0.00000
     10       7.3967      0.00000
     11       8.2602      0.00000
     12       8.9153      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.0288      1.00000
      2      -3.8579      1.00000
      3      -1.1880      1.00000
      4      -0.3723      1.00000
      5       1.2908      0.92324
      6       3.2555     -0.00000
      7       3.9928     -0.00000
      8       4.6485     -0.00000
      9       6.0703     -0.00000
     10       7.3967      0.00000
     11       8.2602      0.00000
     12       8.9153      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0288      1.00000
      2      -3.8579      1.00000
      3      -1.1880      1.00000
      4      -0.3723      1.00000
      5       1.2908      0.92322
      6       3.2555     -0.00000
      7       3.9928     -0.00000
      8       4.6485     -0.00000
      9       6.0703     -0.00000
     10       7.3967      0.00000
     11       8.2602      0.00000
     12       8.9153      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.8850      1.00000
      2      -1.8832      1.00000
      3      -1.7464      1.00000
      4      -0.3483      1.00000
      5       0.5734      1.00000
      6       0.5737      1.00000
      7       3.7052     -0.00000
      8       3.7054     -0.00000
      9       4.2585     -0.00000
     10       7.2594      0.00000
     11       7.2595      0.00000
     12       7.3379      0.00000
 Fermi energy:         1.4145683441

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8997      1.00000
      2      -9.7084      1.00000
      3      -6.4722      1.00000
      4      -2.3277      1.00000
      5       2.4177     -0.00000
      6       4.8889     -0.00000
      7       5.2418     -0.00000
      8       9.1486      0.00000
      9       9.4210      0.00000
     10      14.8900      0.00000
     11      14.8904      0.00000
     12      15.0076      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0645      1.00000
      2      -8.8727      1.00000
      3      -5.6200      1.00000
      4      -1.4962      1.00000
      5       3.1220     -0.00000
      6       5.5602     -0.00000
      7       5.9126     -0.00000
      8       8.4282      0.00000
      9       9.8310      0.00000
     10       9.9898      0.00000
     11      10.4388      0.00000
     12      11.7891      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0645      1.00000
      2      -8.8727      1.00000
      3      -5.6200      1.00000
      4      -1.4962      1.00000
      5       3.1220     -0.00000
      6       5.5602     -0.00000
      7       5.9126     -0.00000
      8       8.4282      0.00000
      9       9.8310      0.00000
     10       9.9898      0.00000
     11      10.4388      0.00000
     12      11.7891      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0645      1.00000
      2      -8.8727      1.00000
      3      -5.6200      1.00000
      4      -1.4962      1.00000
      5       3.1220     -0.00000
      6       5.5602     -0.00000
      7       5.9126     -0.00000
      8       8.4282      0.00000
      9       9.8310      0.00000
     10       9.9898      0.00000
     11      10.4388      0.00000
     12      11.7891      0.00000

 k-point     5 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5508      1.00000
      2      -6.3583      1.00000
      3      -3.0687      1.00000
      4       0.7638      1.00002
      5       1.8234     -0.00655
      6       3.6742     -0.00000
      7       5.3846     -0.00000
      8       6.6481     -0.00000
      9       7.7263      0.00000
     10       7.9844      0.00000
     11       9.8396      0.00000
     12      10.0646      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.5508      1.00000
      2      -6.3583      1.00000
      3      -3.0687      1.00000
      4       0.7638      1.00002
      5       1.8234     -0.00655
      6       3.6742     -0.00000
      7       5.3846     -0.00000
      8       6.6481     -0.00000
      9       7.7263      0.00000
     10       7.9844      0.00000
     11       9.8396      0.00000
     12      10.0646      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.5508      1.00000
      2      -6.3583      1.00000
      3      -3.0687      1.00000
      4       0.7638      1.00002
      5       1.8234     -0.00655
      6       3.6742     -0.00000
      7       5.3846     -0.00000
      8       6.6482     -0.00000
      9       7.7263      0.00000
     10       7.9844      0.00000
     11       9.8396      0.00000
     12      10.0646      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3751      1.00000
      2      -4.2974      1.00000
      3      -2.4672      1.00000
      4      -1.8455      1.00000
      5       1.0157      1.00842
      6       1.6055     -0.02075
      7       5.0087     -0.00000
      8       5.0880     -0.00000
      9       8.7267      0.00000
     10       8.8051      0.00000
     11       9.1822      0.00000
     12      10.9502      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3751      1.00000
      2      -4.2974      1.00000
      3      -2.4672      1.00000
      4      -1.8455      1.00000
      5       1.0157      1.00842
      6       1.6055     -0.02074
      7       5.0087     -0.00000
      8       5.0880     -0.00000
      9       8.7267      0.00000
     10       8.8051      0.00000
     11       9.1822      0.00000
     12      10.9502      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3751      1.00000
      2      -4.2974      1.00000
      3      -2.4672      1.00000
      4      -1.8455      1.00000
      5       1.0157      1.00842
      6       1.6055     -0.02075
      7       5.0087     -0.00000
      8       5.0880     -0.00000
      9       8.7267      0.00000
     10       8.8051      0.00000
     11       9.1822      0.00000
     12      10.9502      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3916      1.00000
      2      -7.1988      1.00000
      3      -3.9138      1.00000
      4       0.1573      1.00000
      5       4.3241     -0.00000
      6       5.3293     -0.00000
      7       5.7945     -0.00000
      8       7.0106      0.00000
      9       7.1742      0.00000
     10       7.3643      0.00000
     11       7.8398      0.00000
     12      10.3582      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.3916      1.00000
      2      -7.1988      1.00000
      3      -3.9138      1.00000
      4       0.1573      1.00000
      5       4.3241     -0.00000
      6       5.3293     -0.00000
      7       5.7945     -0.00000
      8       7.0106      0.00000
      9       7.1742      0.00000
     10       7.3643      0.00000
     11       7.8398      0.00000
     12      10.3488      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3916      1.00000
      2      -7.1988      1.00000
      3      -3.9138      1.00000
      4       0.1573      1.00000
      5       4.3241     -0.00000
      6       5.3293     -0.00000
      7       5.7945     -0.00000
      8       7.0106      0.00000
      9       7.1742      0.00000
     10       7.3643      0.00000
     11       7.8398      0.00000
     12      10.3705      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -6.0287      1.00000
      2      -3.8577      1.00000
      3      -1.1879      1.00000
      4      -0.3722      1.00000
      5       1.2910      0.92279
      6       3.2556     -0.00000
      7       3.9928     -0.00000
      8       4.6486     -0.00000
      9       6.0705     -0.00000
     10       7.3968      0.00000
     11       8.2602      0.00000
     12       8.9154      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.0287      1.00000
      2      -3.8577      1.00000
      3      -1.1879      1.00000
      4      -0.3722      1.00000
      5       1.2910      0.92280
      6       3.2556     -0.00000
      7       3.9928     -0.00000
      8       4.6486     -0.00000
      9       6.0705     -0.00000
     10       7.3968      0.00000
     11       8.2602      0.00000
     12       8.9154      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0287      1.00000
      2      -3.8577      1.00000
      3      -1.1879      1.00000
      4      -0.3722      1.00000
      5       1.2910      0.92278
      6       3.2556     -0.00000
      7       3.9928     -0.00000
      8       4.6486     -0.00000
      9       6.0705     -0.00000
     10       7.3968      0.00000
     11       8.2602      0.00000
     12       8.9154      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -6.0287      1.00000
      2      -3.8577      1.00000
      3      -1.1879      1.00000
      4      -0.3722      1.00000
      5       1.2910      0.92279
      6       3.2556     -0.00000
      7       3.9928     -0.00000
      8       4.6486     -0.00000
      9       6.0705     -0.00000
     10       7.3968      0.00000
     11       8.2602      0.00000
     12       8.9154      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.0287      1.00000
      2      -3.8577      1.00000
      3      -1.1879      1.00000
      4      -0.3722      1.00000
      5       1.2910      0.92277
      6       3.2556     -0.00000
      7       3.9928     -0.00000
      8       4.6486     -0.00000
      9       6.0705     -0.00000
     10       7.3968      0.00000
     11       8.2602      0.00000
     12       8.9154      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0287      1.00000
      2      -3.8577      1.00000
      3      -1.1879      1.00000
      4      -0.3722      1.00000
      5       1.2910      0.92280
      6       3.2556     -0.00000
      7       3.9928     -0.00000
      8       4.6486     -0.00000
      9       6.0705     -0.00000
     10       7.3968      0.00000
     11       8.2602      0.00000
     12       8.9154      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.8850      1.00000
      2      -1.8832      1.00000
      3      -1.7463      1.00000
      4      -0.3481      1.00000
      5       0.5736      1.00000
      6       0.5739      1.00000
      7       3.7053     -0.00000
      8       3.7055     -0.00000
      9       4.2586     -0.00000
     10       7.2595      0.00000
     11       7.2595      0.00000
     12       7.3379      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.109  13.844   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.844  23.629   0.000  -0.004   0.000   0.000  -0.012   0.000
  0.000   0.000   1.879  -0.000   0.000   5.473  -0.000   0.000
 -0.002  -0.004  -0.000   1.880   0.000  -0.000   5.476   0.000
  0.000   0.000   0.000   0.000   1.879   0.000   0.000   5.473
  0.000   0.000   5.473  -0.000   0.000  15.798  -0.000   0.000
 -0.007  -0.012  -0.000   5.476   0.000  -0.000  15.805   0.000
  0.000   0.000   0.000   0.000   5.473   0.000   0.000  15.798
 pseudopotential strength for first ion, spin component:           2
  8.109  13.844  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.844  23.629  -0.000  -0.004  -0.000  -0.000  -0.012  -0.000
 -0.000  -0.000   1.879   0.000   0.000   5.473   0.000   0.000
 -0.002  -0.004   0.000   1.880   0.000   0.000   5.476   0.000
 -0.000  -0.000   0.000   0.000   1.879   0.000   0.000   5.473
 -0.000  -0.000   5.473   0.000   0.000  15.798   0.000   0.000
 -0.007  -0.012   0.000   5.476   0.000   0.000  15.805   0.000
 -0.000  -0.000   0.000   0.000   5.473   0.000   0.000  15.798
 total augmentation occupancy for first ion, spin component:           1
118.199 -63.117  -0.000  -0.012   0.000   0.000  -0.035  -0.000
-63.117  33.704   0.000  -0.003  -0.000  -0.000   0.020   0.000
 -0.000   0.000   2.122   0.000  -0.000  -0.329  -0.000   0.000
 -0.012  -0.003   0.000   1.682   0.000  -0.000  -0.259  -0.000
  0.000  -0.000  -0.000   0.000   2.122   0.000  -0.000  -0.329
  0.000  -0.000  -0.329  -0.000   0.000   0.051   0.000  -0.000
 -0.035   0.020  -0.000  -0.259  -0.000   0.000   0.040   0.000
 -0.000   0.000   0.000  -0.000  -0.329  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.003  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.001   0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time      8.6133: real time      8.6690
    FORNL :  cpu time      0.2413: real time      0.2441
    FORCOR:  cpu time      1.7724: real time      1.7814
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.996E-06 -.497E-05 0.121E+03   -.922E-13 -.512E-13 -.119E+03   0.102E-05 0.530E-05 -.145E+01
   -.668E-06 -.378E-05 -.340E-01   0.138E-12 0.804E-13 0.302E-01   0.642E-06 0.413E-05 0.109E-01
   0.858E-06 0.733E-05 -.121E+03   -.516E-13 -.296E-13 0.119E+03   -.768E-06 -.717E-05 0.143E+01
 -----------------------------------------------------------------------------------------------
   -.264E-05 -.257E-05 0.853E-02   -.554E-14 -.486E-15 0.000E+00   0.898E-06 0.227E-05 -.102E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000000     -0.000000     -0.044606
      2.85746      1.64976      2.33310        -0.000000     -0.000000      0.007640
      0.00000      0.00000      4.66845         0.000001      0.000000      0.036966
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000000     -0.002526


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.16003600 eV

  energy  without entropy=       -8.15983530  energy(sigma->0) =       -8.15996910
 
 d Force = 0.9331023E-04[ 0.827E-04, 0.104E-03]  d Energy = 0.1039152E-03-0.106E-04
 d Force = 0.2674232E+00[ 0.267E+00, 0.267E+00]  d Ewald  = 0.2674232E+00-0.522E-08


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


    POTLOK:  cpu time      1.7861: real time      1.7950


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.687E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.9641
 eigenvalue spectrum of G is  2.9641


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


    WAVPRE:  cpu time      0.0047: real time     12.2604
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0106: real time      0.0107
    POTLOK:  cpu time      1.7870: real time      1.7964
    EDDIAG:  cpu time     15.2289: real time     15.3413
    CHARGE:  cpu time      0.0647: real time      0.0654
 writing wavefunctions
     LOOP+:  cpu time    130.9641: real time    156.5425


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


    POTLOK:  cpu time      0.5532: real time      0.5575
    SETDIJ:  cpu time      1.2304: real time      1.2357
    TRIAL :  cpu time     15.3610: real time     15.4747
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0647: real time      0.0654
    --------------------------------------------
      LOOP:  cpu time     17.2119: real time     17.3366

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3592328E-03  (-0.2546655E-03)
 number of electron       9.0000000 magnetization       0.0001857
 augmentation part       -0.0024025 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       160.17237865
  -Hartree energ DENC   =      -327.26788483
  -exchange      EXHF   =        19.74050023
  -V(xc)+E(xc)   XCENC  =       -50.24190421
  PAW double counting   =     62556.49124584   -62495.91993143
  entropy T*S    EENTRO =        -0.00052092
  eigenvalues    EBANDS =       -32.35947780
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15966891 eV

  energy without entropy =       -8.15914799  energy(sigma->0) =       -8.15949527
  exchange ACFDT corr.  =        -0.00970386  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5527: real time      0.5571
    SETDIJ:  cpu time      1.2285: real time      1.2333
    TRIAL :  cpu time     15.3309: real time     15.4445
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0654: real time      0.0661
    --------------------------------------------
      LOOP:  cpu time     17.1791: real time     17.3027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2089639E-03  (-0.2107517E-03)
 number of electron       9.0000000 magnetization       0.0001909
 augmentation part       -0.0024092 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       160.17237865
  -Hartree energ DENC   =      -327.17249710
  -exchange      EXHF   =        19.73946634
  -V(xc)+E(xc)   XCENC  =       -50.24224307
  PAW double counting   =     62549.87427148   -62489.30296793
  entropy T*S    EENTRO =        -0.00055269
  eigenvalues    EBANDS =       -32.45366154
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15987788 eV

  energy without entropy =       -8.15932519  energy(sigma->0) =       -8.15969365
  exchange ACFDT corr.  =        -0.00973022  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5531: real time      0.5572
    SETDIJ:  cpu time      1.2259: real time      1.2308
    TRIAL :  cpu time     15.3138: real time     15.4274
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0649: real time      0.0655
    --------------------------------------------
      LOOP:  cpu time     17.1590: real time     17.2824

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1561882E-03  (-0.1113789E-03)
 number of electron       9.0000000 magnetization       0.0001970
 augmentation part       -0.0024155 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       160.17237865
  -Hartree energ DENC   =      -327.07828546
  -exchange      EXHF   =        19.73836597
  -V(xc)+E(xc)   XCENC  =       -50.24260431
  PAW double counting   =     62543.66885900   -62483.09759410
  entropy T*S    EENTRO =        -0.00057268
  eigenvalues    EBANDS =       -32.54649733
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.16003406 eV

  energy without entropy =       -8.15946138  energy(sigma->0) =       -8.15984317
  exchange ACFDT corr.  =        -0.00975996  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5524: real time      0.5570
    SETDIJ:  cpu time      1.2276: real time      1.2325
    TRIAL :  cpu time     15.3114: real time     15.4246
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0650: real time      0.0657
    --------------------------------------------
      LOOP:  cpu time     17.1577: real time     17.2812

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8230520E-04  (-0.6333933E-04)
 number of electron       9.0000000 magnetization       0.0002037
 augmentation part       -0.0024202 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       160.17237865
  -Hartree energ DENC   =      -327.03671022
  -exchange      EXHF   =        19.73773722
  -V(xc)+E(xc)   XCENC  =       -50.24281710
  PAW double counting   =     62540.76195130   -62480.19069706
  entropy T*S    EENTRO =        -0.00058015
  eigenvalues    EBANDS =       -32.58728271
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.16011637 eV

  energy without entropy =       -8.15953622  energy(sigma->0) =       -8.15992299
  exchange ACFDT corr.  =        -0.00978071  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5526: real time      0.5568
    SETDIJ:  cpu time      1.2265: real time      1.2314
    TRIAL :  cpu time     15.3282: real time     15.4420
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0647: real time      0.0654
    --------------------------------------------
      LOOP:  cpu time     17.1735: real time     17.2970

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4783481E-04  (-0.3473207E-04)
 number of electron       9.0000000 magnetization       0.0002109
 augmentation part       -0.0024235 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       160.17237865
  -Hartree energ DENC   =      -327.04422299
  -exchange      EXHF   =        19.73760940
  -V(xc)+E(xc)   XCENC  =       -50.24286646
  PAW double counting   =     62542.15478803   -62481.58360225
  entropy T*S    EENTRO =        -0.00058129
  eigenvalues    EBANDS =       -32.57956465
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.16016420 eV

  energy without entropy =       -8.15958291  energy(sigma->0) =       -8.15997044
  exchange ACFDT corr.  =        -0.00979105  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5532: real time      0.5573
    SETDIJ:  cpu time      1.2081: real time      1.2129
    TRIAL :  cpu time     15.3397: real time     15.4533
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0648: real time      0.0655
    --------------------------------------------
      LOOP:  cpu time     17.1672: real time     17.2905

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2550911E-04  (-0.1617479E-04)
 number of electron       9.0000000 magnetization       0.0002184
 augmentation part       -0.0024255 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       160.17237865
  -Hartree energ DENC   =      -327.07090242
  -exchange      EXHF   =        19.73775932
  -V(xc)+E(xc)   XCENC  =       -50.24282124
  PAW double counting   =     62545.69896438   -62485.12780162
  entropy T*S    EENTRO =        -0.00058215
  eigenvalues    EBANDS =       -32.55308170
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.16018971 eV

  energy without entropy =       -8.15960756  energy(sigma->0) =       -8.15999566
  exchange ACFDT corr.  =        -0.00979549  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5525: real time      0.5568
    SETDIJ:  cpu time      1.2268: real time      1.2320
    TRIAL :  cpu time     15.3696: real time     15.4830
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0647: real time      0.0655
    --------------------------------------------
      LOOP:  cpu time     17.2151: real time     17.3387

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1191910E-04  (-0.8338929E-05)
 number of electron       9.0000000 magnetization       0.0002263
 augmentation part       -0.0024265 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       160.17237865
  -Hartree energ DENC   =      -327.09143570
  -exchange      EXHF   =        19.73795056
  -V(xc)+E(xc)   XCENC  =       -50.24275719
  PAW double counting   =     62549.56968113   -62488.99854620
  entropy T*S    EENTRO =        -0.00058526
  eigenvalues    EBANDS =       -32.53278695
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.16020163 eV

  energy without entropy =       -8.15961637  energy(sigma->0) =       -8.16000654
  exchange ACFDT corr.  =        -0.00979885  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5533: real time      0.5573
    SETDIJ:  cpu time      1.2244: real time      1.2298
    TRIAL :  cpu time     15.3245: real time     15.4383
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     15.2041: real time     15.3147
    CHARGE:  cpu time      0.0645: real time      0.0652
    --------------------------------------------
      LOOP:  cpu time     32.3723: real time     32.6069

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6579379E-05  (-0.5239173E-05)
 number of electron       9.0000000 magnetization       0.0002345
 augmentation part       -0.0024268 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       160.17237865
  -Hartree energ DENC   =      -327.09792396
  -exchange      EXHF   =        19.73807082
  -V(xc)+E(xc)   XCENC  =       -50.24271918
  PAW double counting   =     62553.09130160   -62492.52018656
  entropy T*S    EENTRO =        -0.00059017
  eigenvalues    EBANDS =       -32.52642799
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.16020821 eV

  energy without entropy =       -8.15961805  energy(sigma->0) =       -8.16001149
  exchange ACFDT corr.  =        -0.00980337  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9611


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.0739       2 -71.4254       3 -71.0686
 
 
 
 E-fermi :   1.4180     XC(G=0):  -4.3888     alpha+bet : -7.1006

 Fermi energy:         1.4180036098

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8855      1.00000
      2      -9.7016      1.00000
      3      -6.4749      1.00000
      4      -2.3275      1.00000
      5       2.4113     -0.00000
      6       4.8848     -0.00000
      7       5.2370     -0.00000
      8       9.1433      0.00000
      9       9.4197      0.00000
     10      14.9039      0.00000
     11      14.9041      0.00000
     12      15.0219      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0502      1.00000
      2      -8.8659      1.00000
      3      -5.6226      1.00000
      4      -1.4962      1.00000
      5       3.1158     -0.00000
      6       5.5563     -0.00000
      7       5.9081     -0.00000
      8       8.4409      0.00000
      9       9.8275      0.00000
     10       9.9899      0.00000
     11      10.4435      0.00000
     12      11.8033      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0502      1.00000
      2      -8.8659      1.00000
      3      -5.6226      1.00000
      4      -1.4962      1.00000
      5       3.1158     -0.00000
      6       5.5563     -0.00000
      7       5.9081     -0.00000
      8       8.4409      0.00000
      9       9.8275      0.00000
     10       9.9899      0.00000
     11      10.4435      0.00000
     12      11.8033      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0502      1.00000
      2      -8.8659      1.00000
      3      -5.6226      1.00000
      4      -1.4962      1.00000
      5       3.1158     -0.00000
      6       5.5563     -0.00000
      7       5.9081     -0.00000
      8       8.4409      0.00000
      9       9.8275      0.00000
     10       9.9899      0.00000
     11      10.4435      0.00000
     12      11.8033      0.00000

 k-point     5 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5363      1.00000
      2      -6.3512      1.00000
      3      -3.0712      1.00000
      4       0.7682      1.00002
      5       1.8335     -0.00628
      6       3.6812     -0.00000
      7       5.3786     -0.00000
      8       6.6458     -0.00000
      9       7.7230      0.00000
     10       7.9797      0.00000
     11       9.8538      0.00000
     12      10.0669      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.5363      1.00000
      2      -6.3512      1.00000
      3      -3.0712      1.00000
      4       0.7682      1.00002
      5       1.8335     -0.00628
      6       3.6812     -0.00000
      7       5.3786     -0.00000
      8       6.6458     -0.00000
      9       7.7230      0.00000
     10       7.9797      0.00000
     11       9.8538      0.00000
     12      10.0669      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.5363      1.00000
      2      -6.3512      1.00000
      3      -3.0712      1.00000
      4       0.7682      1.00002
      5       1.8335     -0.00628
      6       3.6812     -0.00000
      7       5.3786     -0.00000
      8       6.6458     -0.00000
      9       7.7230      0.00000
     10       7.9797      0.00000
     11       9.8538      0.00000
     12      10.0668      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3597      1.00000
      2      -4.2829      1.00000
      3      -2.4590      1.00000
      4      -1.8391      1.00000
      5       1.0135      1.00742
      6       1.6021     -0.01500
      7       5.0097     -0.00000
      8       5.0868     -0.00000
      9       8.7201      0.00000
     10       8.8044      0.00000
     11       9.1964      0.00000
     12      10.9575      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3596      1.00000
      2      -4.2829      1.00000
      3      -2.4590      1.00000
      4      -1.8391      1.00000
      5       1.0135      1.00742
      6       1.6021     -0.01500
      7       5.0097     -0.00000
      8       5.0868     -0.00000
      9       8.7201      0.00000
     10       8.8044      0.00000
     11       9.1964      0.00000
     12      10.9575      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3597      1.00000
      2      -4.2829      1.00000
      3      -2.4590      1.00000
      4      -1.8391      1.00000
      5       1.0135      1.00742
      6       1.6021     -0.01500
      7       5.0097     -0.00000
      8       5.0868     -0.00000
      9       8.7201      0.00000
     10       8.8044      0.00000
     11       9.1964      0.00000
     12      10.9575      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3772      1.00000
      2      -7.1918      1.00000
      3      -3.9165      1.00000
      4       0.1576      1.00000
      5       4.3224     -0.00000
      6       5.3429     -0.00000
      7       5.8033     -0.00000
      8       7.0129      0.00000
      9       7.1768      0.00000
     10       7.3603      0.00000
     11       7.8444      0.00000
     12      10.3693      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.3772      1.00000
      2      -7.1918      1.00000
      3      -3.9165      1.00000
      4       0.1576      1.00000
      5       4.3224     -0.00000
      6       5.3429     -0.00000
      7       5.8033     -0.00000
      8       7.0129      0.00000
      9       7.1768      0.00000
     10       7.3603      0.00000
     11       7.8444      0.00000
     12      10.3689      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3772      1.00000
      2      -7.1918      1.00000
      3      -3.9165      1.00000
      4       0.1576      1.00000
      5       4.3224     -0.00000
      6       5.3429     -0.00000
      7       5.8033     -0.00000
      8       7.0129      0.00000
      9       7.1768      0.00000
     10       7.3603      0.00000
     11       7.8444      0.00000
     12      10.3693      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -6.0140      1.00000
      2      -3.8502      1.00000
      3      -1.1767      1.00000
      4      -0.3702      1.00000
      5       1.2975      0.92204
      6       3.2608     -0.00000
      7       3.9983     -0.00000
      8       4.6497     -0.00000
      9       6.0758     -0.00000
     10       7.3921      0.00000
     11       8.2584      0.00000
     12       8.9128      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.0140      1.00000
      2      -3.8502      1.00000
      3      -1.1767      1.00000
      4      -0.3702      1.00000
      5       1.2975      0.92203
      6       3.2608     -0.00000
      7       3.9983     -0.00000
      8       4.6497     -0.00000
      9       6.0758     -0.00000
     10       7.3921      0.00000
     11       8.2584      0.00000
     12       8.9128      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0140      1.00000
      2      -3.8502      1.00000
      3      -1.1767      1.00000
      4      -0.3702      1.00000
      5       1.2975      0.92204
      6       3.2608     -0.00000
      7       3.9983     -0.00000
      8       4.6497     -0.00000
      9       6.0758     -0.00000
     10       7.3921      0.00000
     11       8.2584      0.00000
     12       8.9128      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -6.0140      1.00000
      2      -3.8502      1.00000
      3      -1.1767      1.00000
      4      -0.3702      1.00000
      5       1.2975      0.92204
      6       3.2608     -0.00000
      7       3.9983     -0.00000
      8       4.6497     -0.00000
      9       6.0758     -0.00000
     10       7.3921      0.00000
     11       8.2584      0.00000
     12       8.9128      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.0140      1.00000
      2      -3.8502      1.00000
      3      -1.1767      1.00000
      4      -0.3702      1.00000
      5       1.2975      0.92204
      6       3.2608     -0.00000
      7       3.9983     -0.00000
      8       4.6497     -0.00000
      9       6.0758     -0.00000
     10       7.3921      0.00000
     11       8.2584      0.00000
     12       8.9128      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0140      1.00000
      2      -3.8502      1.00000
      3      -1.1767      1.00000
      4      -0.3702      1.00000
      5       1.2975      0.92204
      6       3.2608     -0.00000
      7       3.9983     -0.00000
      8       4.6497     -0.00000
      9       6.0758     -0.00000
     10       7.3921      0.00000
     11       8.2584      0.00000
     12       8.9128      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.8714      1.00000
      2      -1.8663      1.00000
      3      -1.7326      1.00000
      4      -0.3387      1.00000
      5       0.5796      1.00000
      6       0.5800      1.00000
      7       3.7024     -0.00000
      8       3.7035     -0.00000
      9       4.2553     -0.00000
     10       7.2594      0.00000
     11       7.2603      0.00000
     12       7.3365      0.00000
 Fermi energy:         1.4180036098

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8853      1.00000
      2      -9.7014      1.00000
      3      -6.4748      1.00000
      4      -2.3274      1.00000
      5       2.4114     -0.00000
      6       4.8848     -0.00000
      7       5.2371     -0.00000
      8       9.1433      0.00000
      9       9.4198      0.00000
     10      14.9040      0.00000
     11      14.9042      0.00000
     12      15.0220      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0501      1.00000
      2      -8.8656      1.00000
      3      -5.6225      1.00000
      4      -1.4961      1.00000
      5       3.1159     -0.00000
      6       5.5564     -0.00000
      7       5.9081     -0.00000
      8       8.4410      0.00000
      9       9.8276      0.00000
     10       9.9900      0.00000
     11      10.4437      0.00000
     12      11.8034      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0501      1.00000
      2      -8.8656      1.00000
      3      -5.6225      1.00000
      4      -1.4961      1.00000
      5       3.1159     -0.00000
      6       5.5564     -0.00000
      7       5.9081     -0.00000
      8       8.4410      0.00000
      9       9.8276      0.00000
     10       9.9900      0.00000
     11      10.4437      0.00000
     12      11.8034      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0501      1.00000
      2      -8.8656      1.00000
      3      -5.6225      1.00000
      4      -1.4961      1.00000
      5       3.1159     -0.00000
      6       5.5564     -0.00000
      7       5.9081     -0.00000
      8       8.4410      0.00000
      9       9.8276      0.00000
     10       9.9900      0.00000
     11      10.4437      0.00000
     12      11.8034      0.00000

 k-point     5 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5361      1.00000
      2      -6.3509      1.00000
      3      -3.0711      1.00000
      4       0.7683      1.00002
      5       1.8337     -0.00626
      6       3.6815     -0.00000
      7       5.3786     -0.00000
      8       6.6459     -0.00000
      9       7.7230      0.00000
     10       7.9797      0.00000
     11       9.8539      0.00000
     12      10.0669      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.5361      1.00000
      2      -6.3509      1.00000
      3      -3.0711      1.00000
      4       0.7683      1.00002
      5       1.8337     -0.00626
      6       3.6815     -0.00000
      7       5.3786     -0.00000
      8       6.6459     -0.00000
      9       7.7230      0.00000
     10       7.9797      0.00000
     11       9.8539      0.00000
     12      10.0669      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.5361      1.00000
      2      -6.3509      1.00000
      3      -3.0711      1.00000
      4       0.7683      1.00002
      5       1.8337     -0.00626
      6       3.6816     -0.00000
      7       5.3786     -0.00000
      8       6.6459     -0.00000
      9       7.7230      0.00000
     10       7.9797      0.00000
     11       9.8539      0.00000
     12      10.0669      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3595      1.00000
      2      -4.2827      1.00000
      3      -2.4586      1.00000
      4      -1.8387      1.00000
      5       1.0137      1.00744
      6       1.6023     -0.01510
      7       5.0098     -0.00000
      8       5.0869     -0.00000
      9       8.7202      0.00000
     10       8.8045      0.00000
     11       9.1965      0.00000
     12      10.9577      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3595      1.00000
      2      -4.2827      1.00000
      3      -2.4586      1.00000
      4      -1.8387      1.00000
      5       1.0136      1.00744
      6       1.6023     -0.01510
      7       5.0098     -0.00000
      8       5.0869     -0.00000
      9       8.7202      0.00000
     10       8.8045      0.00000
     11       9.1965      0.00000
     12      10.9577      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3595      1.00000
      2      -4.2827      1.00000
      3      -2.4586      1.00000
      4      -1.8387      1.00000
      5       1.0137      1.00744
      6       1.6023     -0.01510
      7       5.0098     -0.00000
      8       5.0869     -0.00000
      9       8.7202      0.00000
     10       8.8045      0.00000
     11       9.1965      0.00000
     12      10.9577      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3770      1.00000
      2      -7.1915      1.00000
      3      -3.9164      1.00000
      4       0.1577      1.00000
      5       4.3225     -0.00000
      6       5.3429     -0.00000
      7       5.8034     -0.00000
      8       7.0131      0.00000
      9       7.1770      0.00000
     10       7.3604      0.00000
     11       7.8446      0.00000
     12      10.3531      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.3770      1.00000
      2      -7.1915      1.00000
      3      -3.9164      1.00000
      4       0.1577      1.00000
      5       4.3225     -0.00000
      6       5.3429     -0.00000
      7       5.8034     -0.00000
      8       7.0131      0.00000
      9       7.1770      0.00000
     10       7.3604      0.00000
     11       7.8446      0.00000
     12      10.3429      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3770      1.00000
      2      -7.1915      1.00000
      3      -3.9164      1.00000
      4       0.1577      1.00000
      5       4.3225     -0.00000
      6       5.3429     -0.00000
      7       5.8034     -0.00000
      8       7.0131      0.00000
      9       7.1770      0.00000
     10       7.3604      0.00000
     11       7.8446      0.00000
     12      10.3673      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -6.0139      1.00000
      2      -3.8499      1.00000
      3      -1.1765      1.00000
      4      -0.3701      1.00000
      5       1.2978      0.92135
      6       3.2609     -0.00000
      7       3.9985     -0.00000
      8       4.6499     -0.00000
      9       6.0761     -0.00000
     10       7.3922      0.00000
     11       8.2585      0.00000
     12       8.9129      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.0139      1.00000
      2      -3.8499      1.00000
      3      -1.1765      1.00000
      4      -0.3701      1.00000
      5       1.2978      0.92136
      6       3.2609     -0.00000
      7       3.9985     -0.00000
      8       4.6499     -0.00000
      9       6.0761     -0.00000
     10       7.3922      0.00000
     11       8.2585      0.00000
     12       8.9129      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0139      1.00000
      2      -3.8499      1.00000
      3      -1.1765      1.00000
      4      -0.3701      1.00000
      5       1.2978      0.92134
      6       3.2609     -0.00000
      7       3.9985     -0.00000
      8       4.6499     -0.00000
      9       6.0761     -0.00000
     10       7.3922      0.00000
     11       8.2585      0.00000
     12       8.9129      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -6.0139      1.00000
      2      -3.8499      1.00000
      3      -1.1766      1.00000
      4      -0.3701      1.00000
      5       1.2978      0.92135
      6       3.2609     -0.00000
      7       3.9985     -0.00000
      8       4.6499     -0.00000
      9       6.0761     -0.00000
     10       7.3922      0.00000
     11       8.2585      0.00000
     12       8.9129      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.0139      1.00000
      2      -3.8499      1.00000
      3      -1.1765      1.00000
      4      -0.3701      1.00000
      5       1.2978      0.92134
      6       3.2609     -0.00000
      7       3.9985     -0.00000
      8       4.6499     -0.00000
      9       6.0761     -0.00000
     10       7.3922      0.00000
     11       8.2585      0.00000
     12       8.9129      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0139      1.00000
      2      -3.8499      1.00000
      3      -1.1765      1.00000
      4      -0.3701      1.00000
      5       1.2978      0.92136
      6       3.2609     -0.00000
      7       3.9985     -0.00000
      8       4.6499     -0.00000
      9       6.0761     -0.00000
     10       7.3922      0.00000
     11       8.2585      0.00000
     12       8.9129      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.8713      1.00000
      2      -1.8662      1.00000
      3      -1.7323      1.00000
      4      -0.3383      1.00000
      5       0.5799      1.00000
      6       0.5803      1.00000
      7       3.7026     -0.00000
      8       3.7037     -0.00000
      9       4.2554     -0.00000
     10       7.2595      0.00000
     11       7.2604      0.00000
     12       7.3366      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.109  13.844   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.844  23.629   0.000  -0.004   0.000   0.000  -0.012   0.000
  0.000   0.000   1.879   0.000   0.000   5.473   0.000   0.000
 -0.002  -0.004   0.000   1.880   0.000   0.000   5.475   0.000
  0.000   0.000   0.000   0.000   1.879   0.000   0.000   5.473
  0.000   0.000   5.473   0.000   0.000  15.797   0.000   0.000
 -0.007  -0.012   0.000   5.475   0.000   0.000  15.805   0.000
  0.000   0.000   0.000   0.000   5.473   0.000   0.000  15.797
 pseudopotential strength for first ion, spin component:           2
  8.109  13.844  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.844  23.629  -0.000  -0.004  -0.000  -0.000  -0.012  -0.000
 -0.000  -0.000   1.879   0.000   0.000   5.473   0.000   0.000
 -0.002  -0.004   0.000   1.880   0.000   0.000   5.475   0.000
 -0.000  -0.000   0.000   0.000   1.879   0.000   0.000   5.473
 -0.000  -0.000   5.473   0.000   0.000  15.797   0.000   0.000
 -0.007  -0.012   0.000   5.475   0.000   0.000  15.805   0.000
 -0.000  -0.000   0.000   0.000   5.473   0.000   0.000  15.797
 total augmentation occupancy for first ion, spin component:           1
118.212 -63.124  -0.000  -0.024   0.000   0.000  -0.033  -0.000
-63.124  33.708   0.000   0.004  -0.000  -0.000   0.019   0.000
 -0.000   0.000   2.121   0.000  -0.000  -0.329  -0.000   0.000
 -0.024   0.004   0.000   1.680   0.000  -0.000  -0.259  -0.000
  0.000  -0.000  -0.000   0.000   2.121   0.000  -0.000  -0.329
  0.000  -0.000  -0.329  -0.000   0.000   0.051   0.000  -0.000
 -0.033   0.019  -0.000  -0.259  -0.000   0.000   0.040   0.000
 -0.000   0.000   0.000  -0.000  -0.329  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.005  -0.002   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.002   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time      8.6400: real time      8.6959
    FORNL :  cpu time      0.2402: real time      0.2431
    FORCOR:  cpu time      1.7728: real time      1.7816
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.499E-07 0.420E-06 0.121E+03   -.919E-13 -.555E-13 -.119E+03   -.128E-06 -.560E-06 -.144E+01
   -.254E-05 -.717E-05 -.722E-01   0.132E-12 0.809E-13 0.720E-01   0.254E-05 0.760E-05 0.266E-01
   0.187E-05 0.805E-05 -.121E+03   -.453E-13 -.259E-13 0.119E+03   -.167E-05 -.765E-05 0.141E+01
 -----------------------------------------------------------------------------------------------
   -.104E-05 0.114E-05 -.282E-02   -.554E-14 -.486E-15 0.000E+00   0.748E-06 -.615E-06 0.283E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000001     -0.000001     -0.042572
      2.85746      1.64976      2.33420         0.000001      0.000001      0.025661
      0.00000      0.00000      4.67374         0.000000      0.000000      0.016910
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000225


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.16020821 eV

  energy  without entropy=       -8.15961805  energy(sigma->0) =       -8.16001149
 
 d Force = 0.1605853E-03[ 0.117E-03, 0.204E-03]  d Energy = 0.1722079E-03-0.116E-04
 d Force = 0.6309840E+00[ 0.631E+00, 0.631E+00]  d Ewald  = 0.6309840E+00-0.346E-07


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


    POTLOK:  cpu time      1.7853: real time      1.7947


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.456E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.4613
 eigenvalue spectrum of G is  2.4613


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


    WAVPRE:  cpu time      0.0047: real time     32.0703
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0106: real time      0.0106
    POTLOK:  cpu time      1.7822: real time      1.7920
    EDDIAG:  cpu time     15.2741: real time     15.3877
    CHARGE:  cpu time      0.0642: real time      0.0649
 writing wavefunctions
     LOOP+:  cpu time    182.3804: real time    221.5014


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


    POTLOK:  cpu time      0.5526: real time      0.5568
    SETDIJ:  cpu time      1.2263: real time      1.2311
    TRIAL :  cpu time     15.3176: real time     15.4317
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0647: real time      0.0653
    --------------------------------------------
      LOOP:  cpu time     17.1638: real time     17.2883

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8710362E-05  (-0.1999670E-04)
 number of electron       9.0000000 magnetization       0.0002931
 augmentation part       -0.0024280 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       160.16238385
  -Hartree energ DENC   =      -327.04380692
  -exchange      EXHF   =        19.73748761
  -V(xc)+E(xc)   XCENC  =       -50.24291230
  PAW double counting   =     62555.90866292   -62495.33748853
  entropy T*S    EENTRO =        -0.00062499
  eigenvalues    EBANDS =       -32.56980467
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.16021034 eV

  energy without entropy =       -8.15958535  energy(sigma->0) =       -8.16000201
  exchange ACFDT corr.  =        -0.00984766  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5525: real time      0.5566
    SETDIJ:  cpu time      1.2246: real time      1.2295
    TRIAL :  cpu time     15.3386: real time     15.4531
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0646: real time      0.0654
    --------------------------------------------
      LOOP:  cpu time     17.1818: real time     17.3060

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1335387E-04  (-0.7684703E-05)
 number of electron       9.0000000 magnetization       0.0003010
 augmentation part       -0.0024270 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       160.16238385
  -Hartree energ DENC   =      -327.05861805
  -exchange      EXHF   =        19.73761357
  -V(xc)+E(xc)   XCENC  =       -50.24286826
  PAW double counting   =     62557.75163677   -62497.18046972
  entropy T*S    EENTRO =        -0.00062143
  eigenvalues    EBANDS =       -32.55517308
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.16022370 eV

  energy without entropy =       -8.15960226  energy(sigma->0) =       -8.16001655
  exchange ACFDT corr.  =        -0.00984513  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5528: real time      0.5570
    SETDIJ:  cpu time      1.2256: real time      1.2309
    TRIAL :  cpu time     15.3142: real time     15.4272
    CORREC:  cpu time      0.0010: real time      0.0010
    EDDIAG:  cpu time     15.2437: real time     15.3539
    CHARGE:  cpu time      0.0642: real time      0.0649
    --------------------------------------------
      LOOP:  cpu time     32.4020: real time     32.6354

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4243491E-05  (-0.4801357E-05)
 number of electron       9.0000000 magnetization       0.0003105
 augmentation part       -0.0024259 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       160.16238385
  -Hartree energ DENC   =      -327.07367489
  -exchange      EXHF   =        19.73783739
  -V(xc)+E(xc)   XCENC  =       -50.24281931
  PAW double counting   =     62560.27260871   -62499.70144354
  entropy T*S    EENTRO =        -0.00061970
  eigenvalues    EBANDS =       -32.54030948
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.16022794 eV

  energy without entropy =       -8.15960824  energy(sigma->0) =       -8.16002137
  exchange ACFDT corr.  =        -0.00984267  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8553


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.0804       2 -71.4290       3 -71.0636
 
 
 
 E-fermi :   1.4175     XC(G=0):  -4.3887     alpha+bet : -7.1006

 Fermi energy:         1.4174737233

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8879      1.00000
      2      -9.7028      1.00000
      3      -6.4760      1.00000
      4      -2.3286      1.00000
      5       2.4112     -0.00000
      6       4.8855     -0.00000
      7       5.2385     -0.00000
      8       9.1435      0.00000
      9       9.4210      0.00000
     10      14.9015      0.00000
     11      14.9017      0.00000
     12      15.0195      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0526      1.00000
      2      -8.8671      1.00000
      3      -5.6238      1.00000
      4      -1.4972      1.00000
      5       3.1157     -0.00000
      6       5.5570     -0.00000
      7       5.9096     -0.00000
      8       8.4389      0.00000
      9       9.8275      0.00000
     10       9.9901      0.00000
     11      10.4432      0.00000
     12      11.8009      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0526      1.00000
      2      -8.8671      1.00000
      3      -5.6238      1.00000
      4      -1.4972      1.00000
      5       3.1157     -0.00000
      6       5.5570     -0.00000
      7       5.9096     -0.00000
      8       8.4389      0.00000
      9       9.8275      0.00000
     10       9.9901      0.00000
     11      10.4432      0.00000
     12      11.8009      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0526      1.00000
      2      -8.8671      1.00000
      3      -5.6238      1.00000
      4      -1.4972      1.00000
      5       3.1157     -0.00000
      6       5.5570     -0.00000
      7       5.9096     -0.00000
      8       8.4389      0.00000
      9       9.8275      0.00000
     10       9.9901      0.00000
     11      10.4432      0.00000
     12      11.8009      0.00000

 k-point     5 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5387      1.00000
      2      -6.3524      1.00000
      3      -3.0724      1.00000
      4       0.7669      1.00002
      5       1.8316     -0.00629
      6       3.6800     -0.00000
      7       5.3783     -0.00000
      8       6.6446     -0.00000
      9       7.7237      0.00000
     10       7.9811      0.00000
     11       9.8514      0.00000
     12      10.0657      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.5387      1.00000
      2      -6.3524      1.00000
      3      -3.0724      1.00000
      4       0.7669      1.00002
      5       1.8316     -0.00629
      6       3.6800     -0.00000
      7       5.3783     -0.00000
      8       6.6446     -0.00000
      9       7.7237      0.00000
     10       7.9811      0.00000
     11       9.8514      0.00000
     12      10.0657      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.5387      1.00000
      2      -6.3524      1.00000
      3      -3.0724      1.00000
      4       0.7669      1.00002
      5       1.8316     -0.00629
      6       3.6800     -0.00000
      7       5.3783     -0.00000
      8       6.6446     -0.00000
      9       7.7237      0.00000
     10       7.9811      0.00000
     11       9.8514      0.00000
     12      10.0657      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3621      1.00000
      2      -4.2851      1.00000
      3      -2.4603      1.00000
      4      -1.8402      1.00000
      5       1.0125      1.00740
      6       1.6007     -0.01437
      7       5.0087     -0.00000
      8       5.0858     -0.00000
      9       8.7200      0.00000
     10       8.8039      0.00000
     11       9.1940      0.00000
     12      10.9563      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3621      1.00000
      2      -4.2851      1.00000
      3      -2.4603      1.00000
      4      -1.8402      1.00000
      5       1.0125      1.00740
      6       1.6007     -0.01437
      7       5.0087     -0.00000
      8       5.0858     -0.00000
      9       8.7200      0.00000
     10       8.8039      0.00000
     11       9.1940      0.00000
     12      10.9563      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3621      1.00000
      2      -4.2851      1.00000
      3      -2.4603      1.00000
      4      -1.8402      1.00000
      5       1.0125      1.00740
      6       1.6007     -0.01437
      7       5.0087     -0.00000
      8       5.0858     -0.00000
      9       8.7200      0.00000
     10       8.8039      0.00000
     11       9.1940      0.00000
     12      10.9563      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3796      1.00000
      2      -7.1930      1.00000
      3      -3.9177      1.00000
      4       0.1565      1.00000
      5       4.3219     -0.00000
      6       5.3407     -0.00000
      7       5.8018     -0.00000
      8       7.0125      0.00000
      9       7.1764      0.00000
     10       7.3617      0.00000
     11       7.8430      0.00000
     12      10.3682      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.3796      1.00000
      2      -7.1930      1.00000
      3      -3.9177      1.00000
      4       0.1565      1.00000
      5       4.3219     -0.00000
      6       5.3407     -0.00000
      7       5.8018     -0.00000
      8       7.0125      0.00000
      9       7.1764      0.00000
     10       7.3617      0.00000
     11       7.8430      0.00000
     12      10.3678      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3796      1.00000
      2      -7.1930      1.00000
      3      -3.9177      1.00000
      4       0.1565      1.00000
      5       4.3219     -0.00000
      6       5.3407     -0.00000
      7       5.8018     -0.00000
      8       7.0125      0.00000
      9       7.1764      0.00000
     10       7.3617      0.00000
     11       7.8430      0.00000
     12      10.3681      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -6.0164      1.00000
      2      -3.8515      1.00000
      3      -1.1788      1.00000
      4      -0.3716      1.00000
      5       1.2963      0.92201
      6       3.2594     -0.00000
      7       3.9966     -0.00000
      8       4.6484     -0.00000
      9       6.0748     -0.00000
     10       7.3914      0.00000
     11       8.2581      0.00000
     12       8.9115      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.0164      1.00000
      2      -3.8515      1.00000
      3      -1.1788      1.00000
      4      -0.3716      1.00000
      5       1.2963      0.92201
      6       3.2594     -0.00000
      7       3.9966     -0.00000
      8       4.6484     -0.00000
      9       6.0748     -0.00000
     10       7.3914      0.00000
     11       8.2581      0.00000
     12       8.9115      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0164      1.00000
      2      -3.8515      1.00000
      3      -1.1788      1.00000
      4      -0.3716      1.00000
      5       1.2963      0.92201
      6       3.2594     -0.00000
      7       3.9966     -0.00000
      8       4.6484     -0.00000
      9       6.0748     -0.00000
     10       7.3914      0.00000
     11       8.2581      0.00000
     12       8.9115      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -6.0164      1.00000
      2      -3.8515      1.00000
      3      -1.1788      1.00000
      4      -0.3716      1.00000
      5       1.2963      0.92201
      6       3.2594     -0.00000
      7       3.9966     -0.00000
      8       4.6484     -0.00000
      9       6.0748     -0.00000
     10       7.3914      0.00000
     11       8.2581      0.00000
     12       8.9115      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.0164      1.00000
      2      -3.8515      1.00000
      3      -1.1788      1.00000
      4      -0.3716      1.00000
      5       1.2963      0.92201
      6       3.2594     -0.00000
      7       3.9966     -0.00000
      8       4.6484     -0.00000
      9       6.0748     -0.00000
     10       7.3914      0.00000
     11       8.2581      0.00000
     12       8.9115      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0164      1.00000
      2      -3.8515      1.00000
      3      -1.1788      1.00000
      4      -0.3716      1.00000
      5       1.2963      0.92201
      6       3.2594     -0.00000
      7       3.9966     -0.00000
      8       4.6484     -0.00000
      9       6.0748     -0.00000
     10       7.3914      0.00000
     11       8.2581      0.00000
     12       8.9115      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.8733      1.00000
      2      -1.8695      1.00000
      3      -1.7346      1.00000
      4      -0.3400      1.00000
      5       0.5761      1.00000
      6       0.5812      1.00000
      7       3.7000     -0.00000
      8       3.7042     -0.00000
      9       4.2538     -0.00000
     10       7.2581      0.00000
     11       7.2597      0.00000
     12       7.3354      0.00000
 Fermi energy:         1.4174737233

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8877      1.00000
      2      -9.7025      1.00000
      3      -6.4759      1.00000
      4      -2.3285      1.00000
      5       2.4113     -0.00000
      6       4.8856     -0.00000
      7       5.2386     -0.00000
      8       9.1435      0.00000
      9       9.4210      0.00000
     10      14.9017      0.00000
     11      14.9019      0.00000
     12      15.0196      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0525      1.00000
      2      -8.8668      1.00000
      3      -5.6236      1.00000
      4      -1.4971      1.00000
      5       3.1158     -0.00000
      6       5.5571     -0.00000
      7       5.9096     -0.00000
      8       8.4391      0.00000
      9       9.8275      0.00000
     10       9.9903      0.00000
     11      10.4434      0.00000
     12      11.8010      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0525      1.00000
      2      -8.8668      1.00000
      3      -5.6236      1.00000
      4      -1.4971      1.00000
      5       3.1158     -0.00000
      6       5.5571     -0.00000
      7       5.9096     -0.00000
      8       8.4391      0.00000
      9       9.8275      0.00000
     10       9.9903      0.00000
     11      10.4434      0.00000
     12      11.8010      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0525      1.00000
      2      -8.8668      1.00000
      3      -5.6236      1.00000
      4      -1.4971      1.00000
      5       3.1158     -0.00000
      6       5.5571     -0.00000
      7       5.9096     -0.00000
      8       8.4391      0.00000
      9       9.8275      0.00000
     10       9.9903      0.00000
     11      10.4434      0.00000
     12      11.8010      0.00000

 k-point     5 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5385      1.00000
      2      -6.3520      1.00000
      3      -3.0722      1.00000
      4       0.7670      1.00002
      5       1.8319     -0.00627
      6       3.6805     -0.00000
      7       5.3784     -0.00000
      8       6.6448     -0.00000
      9       7.7238      0.00000
     10       7.9812      0.00000
     11       9.8515      0.00000
     12      10.0659      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.5385      1.00000
      2      -6.3520      1.00000
      3      -3.0722      1.00000
      4       0.7670      1.00002
      5       1.8319     -0.00627
      6       3.6805     -0.00000
      7       5.3784     -0.00000
      8       6.6448     -0.00000
      9       7.7238      0.00000
     10       7.9812      0.00000
     11       9.8515      0.00000
     12      10.0659      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.5385      1.00000
      2      -6.3520      1.00000
      3      -3.0722      1.00000
      4       0.7670      1.00002
      5       1.8319     -0.00627
      6       3.6805     -0.00000
      7       5.3784     -0.00000
      8       6.6448     -0.00000
      9       7.7238      0.00000
     10       7.9812      0.00000
     11       9.8515      0.00000
     12      10.0659      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3620      1.00000
      2      -4.2849      1.00000
      3      -2.4598      1.00000
      4      -1.8398      1.00000
      5       1.0128      1.00743
      6       1.6009     -0.01451
      7       5.0089     -0.00000
      8       5.0859     -0.00000
      9       8.7201      0.00000
     10       8.8040      0.00000
     11       9.1941      0.00000
     12      10.9565      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3620      1.00000
      2      -4.2849      1.00000
      3      -2.4598      1.00000
      4      -1.8398      1.00000
      5       1.0128      1.00743
      6       1.6009     -0.01451
      7       5.0089     -0.00000
      8       5.0859     -0.00000
      9       8.7201      0.00000
     10       8.8040      0.00000
     11       9.1941      0.00000
     12      10.9565      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3620      1.00000
      2      -4.2849      1.00000
      3      -2.4598      1.00000
      4      -1.8398      1.00000
      5       1.0128      1.00743
      6       1.6009     -0.01451
      7       5.0089     -0.00000
      8       5.0859     -0.00000
      9       8.7201      0.00000
     10       8.8040      0.00000
     11       9.1941      0.00000
     12      10.9565      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3794      1.00000
      2      -7.1927      1.00000
      3      -3.9175      1.00000
      4       0.1567      1.00000
      5       4.3220     -0.00000
      6       5.3408     -0.00000
      7       5.8020     -0.00000
      8       7.0127      0.00000
      9       7.1766      0.00000
     10       7.3617      0.00000
     11       7.8433      0.00000
     12      10.3507      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.3794      1.00000
      2      -7.1927      1.00000
      3      -3.9175      1.00000
      4       0.1567      1.00000
      5       4.3220     -0.00000
      6       5.3408     -0.00000
      7       5.8020     -0.00000
      8       7.0127      0.00000
      9       7.1766      0.00000
     10       7.3617      0.00000
     11       7.8433      0.00000
     12      10.3403      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3794      1.00000
      2      -7.1927      1.00000
      3      -3.9175      1.00000
      4       0.1567      1.00000
      5       4.3220     -0.00000
      6       5.3408     -0.00000
      7       5.8020     -0.00000
      8       7.0127      0.00000
      9       7.1766      0.00000
     10       7.3617      0.00000
     11       7.8433      0.00000
     12      10.3658      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -6.0162      1.00000
      2      -3.8511      1.00000
      3      -1.1786      1.00000
      4      -0.3714      1.00000
      5       1.2968      0.92110
      6       3.2596     -0.00000
      7       3.9968     -0.00000
      8       4.6486     -0.00000
      9       6.0751     -0.00000
     10       7.3915      0.00000
     11       8.2582      0.00000
     12       8.9117      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.0162      1.00000
      2      -3.8511      1.00000
      3      -1.1786      1.00000
      4      -0.3714      1.00000
      5       1.2968      0.92110
      6       3.2596     -0.00000
      7       3.9968     -0.00000
      8       4.6486     -0.00000
      9       6.0751     -0.00000
     10       7.3915      0.00000
     11       8.2582      0.00000
     12       8.9117      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0162      1.00000
      2      -3.8511      1.00000
      3      -1.1786      1.00000
      4      -0.3714      1.00000
      5       1.2968      0.92109
      6       3.2596     -0.00000
      7       3.9968     -0.00000
      8       4.6486     -0.00000
      9       6.0751     -0.00000
     10       7.3915      0.00000
     11       8.2582      0.00000
     12       8.9117      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -6.0162      1.00000
      2      -3.8511      1.00000
      3      -1.1786      1.00000
      4      -0.3714      1.00000
      5       1.2968      0.92110
      6       3.2596     -0.00000
      7       3.9968     -0.00000
      8       4.6486     -0.00000
      9       6.0751     -0.00000
     10       7.3915      0.00000
     11       8.2582      0.00000
     12       8.9117      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.0162      1.00000
      2      -3.8511      1.00000
      3      -1.1786      1.00000
      4      -0.3714      1.00000
      5       1.2968      0.92109
      6       3.2596     -0.00000
      7       3.9968     -0.00000
      8       4.6486     -0.00000
      9       6.0751     -0.00000
     10       7.3915      0.00000
     11       8.2582      0.00000
     12       8.9117      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0162      1.00000
      2      -3.8511      1.00000
      3      -1.1786      1.00000
      4      -0.3714      1.00000
      5       1.2968      0.92110
      6       3.2596     -0.00000
      7       3.9968     -0.00000
      8       4.6486     -0.00000
      9       6.0751     -0.00000
     10       7.3915      0.00000
     11       8.2582      0.00000
     12       8.9117      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.8731      1.00000
      2      -1.8694      1.00000
      3      -1.7343      1.00000
      4      -0.3395      1.00000
      5       0.5765      1.00000
      6       0.5816      1.00000
      7       3.7002     -0.00000
      8       3.7044     -0.00000
      9       4.2539     -0.00000
     10       7.2582      0.00000
     11       7.2599      0.00000
     12       7.3356      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.109  13.844   0.000  -0.002  -0.000   0.000  -0.007  -0.000
 13.844  23.629   0.000  -0.004  -0.000   0.000  -0.012  -0.000
  0.000   0.000   1.879  -0.000   0.000   5.473  -0.000   0.000
 -0.002  -0.004  -0.000   1.880   0.000  -0.000   5.475   0.000
 -0.000  -0.000   0.000   0.000   1.879   0.000   0.000   5.473
  0.000   0.000   5.473  -0.000   0.000  15.797  -0.000   0.000
 -0.007  -0.012  -0.000   5.475   0.000  -0.000  15.805   0.000
 -0.000  -0.000   0.000   0.000   5.473   0.000   0.000  15.797
 pseudopotential strength for first ion, spin component:           2
  8.109  13.844  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.844  23.629  -0.000  -0.004  -0.000  -0.000  -0.012  -0.000
 -0.000  -0.000   1.879   0.000   0.000   5.473   0.000   0.000
 -0.002  -0.004   0.000   1.880   0.000   0.000   5.475   0.000
 -0.000  -0.000   0.000   0.000   1.879   0.000   0.000   5.473
 -0.000  -0.000   5.473   0.000   0.000  15.797   0.000   0.000
 -0.007  -0.012   0.000   5.475   0.000   0.000  15.805   0.000
 -0.000  -0.000   0.000   0.000   5.473   0.000   0.000  15.797
 total augmentation occupancy for first ion, spin component:           1
118.207 -63.121  -0.000  -0.029   0.000   0.000  -0.032   0.000
-63.121  33.707   0.000   0.006  -0.000  -0.000   0.019   0.000
 -0.000   0.000   2.121   0.000  -0.000  -0.329  -0.000   0.000
 -0.029   0.006   0.000   1.679   0.000  -0.000  -0.259  -0.000
  0.000  -0.000  -0.000   0.000   2.121   0.000  -0.000  -0.329
  0.000  -0.000  -0.329  -0.000   0.000   0.051   0.000  -0.000
 -0.032   0.019  -0.000  -0.259  -0.000   0.000   0.040   0.000
  0.000   0.000   0.000  -0.000  -0.329  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.006  -0.003   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
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time      8.6411: real time      8.6965
    FORNL :  cpu time      0.2399: real time      0.2428
    FORCOR:  cpu time      1.7759: real time      1.7849
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.197E-06 -.868E-06 0.121E+03   -.922E-13 -.497E-13 -.119E+03   0.159E-06 0.707E-06 -.143E+01
   -.224E-05 -.660E-05 -.366E-01   0.135E-12 0.759E-13 0.487E-01   0.243E-05 0.720E-05 -.487E-03
   0.134E-05 0.563E-05 -.121E+03   -.479E-13 -.267E-13 0.119E+03   -.115E-05 -.542E-05 0.141E+01
 -----------------------------------------------------------------------------------------------
   -.321E-05 -.314E-05 0.223E-01   -.554E-14 -.486E-15 0.000E+00   0.144E-05 0.249E-05 -.232E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000001     -0.000001     -0.034693
      2.85746      1.64976      2.33510         0.000000      0.000000      0.011824
      0.00000      0.00000      4.67382         0.000000      0.000000      0.022869
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000001     -0.002553


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.16022794 eV

  energy  without entropy=       -8.15960824  energy(sigma->0) =       -8.16002137
 
 d Force = 0.1862346E-04[ 0.126E-04, 0.246E-04]  d Energy = 0.1972834E-04-0.110E-05
 d Force = 0.9994795E-02[ 0.998E-02, 0.100E-01]  d Ewald  = 0.9994796E-02-0.910E-10


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


    POTLOK:  cpu time      1.7862: real time      1.7951


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.320E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.0985
 eigenvalue spectrum of G is  1.0985


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


    WAVPRE:  cpu time      0.0046: real time      5.9521
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0106: real time      0.0106
    POTLOK:  cpu time      1.7854: real time      1.7946
    EDDIAG:  cpu time     15.2503: real time     15.3600
    CHARGE:  cpu time      0.0645: real time      0.0652
 writing wavefunctions
     LOOP+:  cpu time     96.4787: real time    103.1056


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


    POTLOK:  cpu time      0.5531: real time      0.5572
    SETDIJ:  cpu time      1.2253: real time      1.2302
    TRIAL :  cpu time     15.3867: real time     15.5012
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0648: real time      0.0655
    --------------------------------------------
      LOOP:  cpu time     17.2327: real time     26.3469

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6971494E-04  (-0.1562187E-03)
 number of electron       9.0000000 magnetization       0.0003888
 augmentation part       -0.0024309 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       160.02542470
  -Hartree energ DENC   =      -326.95375955
  -exchange      EXHF   =        19.73653125
  -V(xc)+E(xc)   XCENC  =       -50.24321240
  PAW double counting   =     62557.05142472   -62496.48012877
  entropy T*S    EENTRO =        -0.00071054
  eigenvalues    EBANDS =       -32.52162281
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.16015398 eV

  energy without entropy =       -8.15944344  energy(sigma->0) =       -8.15991713
  exchange ACFDT corr.  =        -0.00992461  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5531: real time      0.5575
    SETDIJ:  cpu time      1.2244: real time      1.2292
    TRIAL :  cpu time     15.3500: real time     15.4639
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0654: real time      0.0661
    --------------------------------------------
      LOOP:  cpu time     17.1943: real time     17.3182

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8946219E-04  (-0.2267235E-04)
 number of electron       9.0000000 magnetization       0.0003994
 augmentation part       -0.0024312 magnetization      -0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       160.02542470
  -Hartree energ DENC   =      -326.94701291
  -exchange      EXHF   =        19.73643399
  -V(xc)+E(xc)   XCENC  =       -50.24324009
  PAW double counting   =     62557.53325074   -62496.96194749
  entropy T*S    EENTRO =        -0.00071422
  eigenvalues    EBANDS =       -32.52833806
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.16024344 eV

  energy without entropy =       -8.15952923  energy(sigma->0) =       -8.16000537
  exchange ACFDT corr.  =        -0.00992808  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5531: real time      0.5575
    SETDIJ:  cpu time      1.2294: real time      1.2342
    TRIAL :  cpu time     15.3525: real time     15.4660
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0647: real time      0.0654
    --------------------------------------------
      LOOP:  cpu time     17.2012: real time     17.3246

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3350950E-05  (-0.2113229E-04)
 number of electron       9.0000000 magnetization       0.0004123
 augmentation part       -0.0024312 magnetization      -0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       160.02542470
  -Hartree energ DENC   =      -326.94089726
  -exchange      EXHF   =        19.73633219
  -V(xc)+E(xc)   XCENC  =       -50.24326777
  PAW double counting   =     62558.89074194   -62498.31946053
  entropy T*S    EENTRO =        -0.00071702
  eigenvalues    EBANDS =       -32.53429537
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.16024009 eV

  energy without entropy =       -8.15952307  energy(sigma->0) =       -8.16000109
  exchange ACFDT corr.  =        -0.00993242  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5533: real time      0.5577
    SETDIJ:  cpu time      1.2273: real time      1.2322
    TRIAL :  cpu time     15.3646: real time     15.4777
    CORREC:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0649: real time      0.0656
    --------------------------------------------
      LOOP:  cpu time     17.2116: real time     17.3347

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1679047E-04  (-0.2287811E-04)
 number of electron       9.0000000 magnetization       0.0004265
 augmentation part       -0.0024310 magnetization      -0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       160.02542470
  -Hartree energ DENC   =      -326.93928978
  -exchange      EXHF   =        19.73627858
  -V(xc)+E(xc)   XCENC  =       -50.24328054
  PAW double counting   =     62561.19608351   -62500.62482435
  entropy T*S    EENTRO =        -0.00071873
  eigenvalues    EBANDS =       -32.53582820
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.16025688 eV

  energy without entropy =       -8.15953815  energy(sigma->0) =       -8.16001731
  exchange ACFDT corr.  =        -0.00993617  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5533: real time      0.5572
    SETDIJ:  cpu time      1.2241: real time      1.2291
    TRIAL :  cpu time     15.3939: real time     15.5081
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0647: real time      0.0654
    --------------------------------------------
      LOOP:  cpu time     17.2373: real time     17.3611

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1121996E-04  (-0.2104732E-05)
 number of electron       9.0000000 magnetization       0.0004418
 augmentation part       -0.0024305 magnetization      -0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       160.02542470
  -Hartree energ DENC   =      -326.94158891
  -exchange      EXHF   =        19.73627601
  -V(xc)+E(xc)   XCENC  =       -50.24327871
  PAW double counting   =     62564.08963537   -62503.51839319
  entropy T*S    EENTRO =        -0.00071985
  eigenvalues    EBANDS =       -32.53352087
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.16026810 eV

  energy without entropy =       -8.15954825  energy(sigma->0) =       -8.16002815
  exchange ACFDT corr.  =        -0.00993886  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5539: real time      0.5579
    SETDIJ:  cpu time      1.2259: real time      1.2310
    TRIAL :  cpu time     15.3764: real time     15.4909
    CORREC:  cpu time      0.0010: real time      0.0010
    EDDIAG:  cpu time     15.2524: real time     15.3633
    CHARGE:  cpu time      0.0644: real time      0.0651
    --------------------------------------------
      LOOP:  cpu time     32.4745: real time     32.7097

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3157038E-07  (-0.5149200E-05)
 number of electron       9.0000000 magnetization       0.0004579
 augmentation part       -0.0024301 magnetization      -0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       160.02542470
  -Hartree energ DENC   =      -326.94501627
  -exchange      EXHF   =        19.73632099
  -V(xc)+E(xc)   XCENC  =       -50.24326972
  PAW double counting   =     62566.93754747   -62506.36632879
  entropy T*S    EENTRO =        -0.00072096
  eigenvalues    EBANDS =       -32.53010115
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.16026813 eV

  energy without entropy =       -8.15954718  energy(sigma->0) =       -8.16002782
  exchange ACFDT corr.  =        -0.00994077  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1501


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.0634       2 -71.4285       3 -71.0801
 
 
 
 E-fermi :   1.4184     XC(G=0):  -4.3886     alpha+bet : -7.1006

 Fermi energy:         1.4183612381

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8856      1.00000
      2      -9.7018      1.00000
      3      -6.4768      1.00000
      4      -2.3287      1.00000
      5       2.4099     -0.00000
      6       4.8850     -0.00000
      7       5.2387     -0.00000
      8       9.1429      0.00000
      9       9.4215      0.00000
     10      14.9039      0.00000
     11      14.9041      0.00000
     12      15.0217      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0503      1.00000
      2      -8.8660      1.00000
      3      -5.6246      1.00000
      4      -1.4974      1.00000
      5       3.1144     -0.00000
      6       5.5566     -0.00000
      7       5.9098     -0.00000
      8       8.4411      0.00000
      9       9.8271      0.00000
     10       9.9905      0.00000
     11      10.4443      0.00000
     12      11.8032      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0503      1.00000
      2      -8.8660      1.00000
      3      -5.6246      1.00000
      4      -1.4974      1.00000
      5       3.1144     -0.00000
      6       5.5566     -0.00000
      7       5.9098     -0.00000
      8       8.4411      0.00000
      9       9.8271      0.00000
     10       9.9905      0.00000
     11      10.4443      0.00000
     12      11.8032      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0503      1.00000
      2      -8.8660      1.00000
      3      -5.6246      1.00000
      4      -1.4974      1.00000
      5       3.1144     -0.00000
      6       5.5566     -0.00000
      7       5.9098     -0.00000
      8       8.4411      0.00000
      9       9.8271      0.00000
     10       9.9905      0.00000
     11      10.4443      0.00000
     12      11.8032      0.00000

 k-point     5 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5363      1.00000
      2      -6.3513      1.00000
      3      -3.0732      1.00000
      4       0.7675      1.00002
      5       1.8333     -0.00622
      6       3.6812     -0.00000
      7       5.3771     -0.00000
      8       6.6439     -0.00000
      9       7.7234      0.00000
     10       7.9813      0.00000
     11       9.8537      0.00000
     12      10.0660      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.5363      1.00000
      2      -6.3513      1.00000
      3      -3.0732      1.00000
      4       0.7675      1.00002
      5       1.8333     -0.00622
      6       3.6812     -0.00000
      7       5.3771     -0.00000
      8       6.6439     -0.00000
      9       7.7234      0.00000
     10       7.9813      0.00000
     11       9.8537      0.00000
     12      10.0660      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.5363      1.00000
      2      -6.3513      1.00000
      3      -3.0732      1.00000
      4       0.7675      1.00002
      5       1.8333     -0.00622
      6       3.6812     -0.00000
      7       5.3771     -0.00000
      8       6.6439     -0.00000
      9       7.7234      0.00000
     10       7.9813      0.00000
     11       9.8537      0.00000
     12      10.0660      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3596      1.00000
      2      -4.2827      1.00000
      3      -2.4590      1.00000
      4      -1.8392      1.00000
      5       1.0120      1.00721
      6       1.5997     -0.01278
      7       5.0088     -0.00000
      8       5.0853     -0.00000
      9       8.7187      0.00000
     10       8.8037      0.00000
     11       9.1963      0.00000
     12      10.9575      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3596      1.00000
      2      -4.2827      1.00000
      3      -2.4590      1.00000
      4      -1.8392      1.00000
      5       1.0120      1.00721
      6       1.5997     -0.01278
      7       5.0088     -0.00000
      8       5.0853     -0.00000
      9       8.7186      0.00000
     10       8.8037      0.00000
     11       9.1963      0.00000
     12      10.9575      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3596      1.00000
      2      -4.2827      1.00000
      3      -2.4590      1.00000
      4      -1.8392      1.00000
      5       1.0120      1.00721
      6       1.5997     -0.01278
      7       5.0088     -0.00000
      8       5.0853     -0.00000
      9       8.7187      0.00000
     10       8.8037      0.00000
     11       9.1963      0.00000
     12      10.9575      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3772      1.00000
      2      -7.1919      1.00000
      3      -3.9184      1.00000
      4       0.1564      1.00000
      5       4.3215     -0.00000
      6       5.3429     -0.00000
      7       5.8033     -0.00000
      8       7.0129      0.00000
      9       7.1769      0.00000
     10       7.3619      0.00000
     11       7.8436      0.00000
     12      10.3673      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.3772      1.00000
      2      -7.1919      1.00000
      3      -3.9184      1.00000
      4       0.1564      1.00000
      5       4.3215     -0.00000
      6       5.3429     -0.00000
      7       5.8033     -0.00000
      8       7.0129      0.00000
      9       7.1769      0.00000
     10       7.3619      0.00000
     11       7.8436      0.00000
     12      10.3667      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3772      1.00000
      2      -7.1919      1.00000
      3      -3.9184      1.00000
      4       0.1564      1.00000
      5       4.3215     -0.00000
      6       5.3429     -0.00000
      7       5.8033     -0.00000
      8       7.0129      0.00000
      9       7.1769      0.00000
     10       7.3619      0.00000
     11       7.8436      0.00000
     12      10.3672      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -6.0140      1.00000
      2      -3.8503      1.00000
      3      -1.1770      1.00000
      4      -0.3715      1.00000
      5       1.2973      0.92184
      6       3.2602     -0.00000
      7       3.9974     -0.00000
      8       4.6483     -0.00000
      9       6.0757     -0.00000
     10       7.3903      0.00000
     11       8.2578      0.00000
     12       8.9108      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.0140      1.00000
      2      -3.8503      1.00000
      3      -1.1770      1.00000
      4      -0.3715      1.00000
      5       1.2973      0.92184
      6       3.2602     -0.00000
      7       3.9974     -0.00000
      8       4.6483     -0.00000
      9       6.0757     -0.00000
     10       7.3903      0.00000
     11       8.2578      0.00000
     12       8.9108      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0140      1.00000
      2      -3.8503      1.00000
      3      -1.1770      1.00000
      4      -0.3715      1.00000
      5       1.2973      0.92184
      6       3.2602     -0.00000
      7       3.9974     -0.00000
      8       4.6483     -0.00000
      9       6.0757     -0.00000
     10       7.3903      0.00000
     11       8.2578      0.00000
     12       8.9108      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -6.0140      1.00000
      2      -3.8503      1.00000
      3      -1.1770      1.00000
      4      -0.3715      1.00000
      5       1.2973      0.92184
      6       3.2602     -0.00000
      7       3.9974     -0.00000
      8       4.6483     -0.00000
      9       6.0757     -0.00000
     10       7.3903      0.00000
     11       8.2578      0.00000
     12       8.9108      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.0140      1.00000
      2      -3.8503      1.00000
      3      -1.1770      1.00000
      4      -0.3715      1.00000
      5       1.2973      0.92184
      6       3.2602     -0.00000
      7       3.9974     -0.00000
      8       4.6483     -0.00000
      9       6.0757     -0.00000
     10       7.3903      0.00000
     11       8.2578      0.00000
     12       8.9108      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0140      1.00000
      2      -3.8503      1.00000
      3      -1.1770      1.00000
      4      -0.3715      1.00000
      5       1.2973      0.92184
      6       3.2602     -0.00000
      7       3.9974     -0.00000
      8       4.6483     -0.00000
      9       6.0757     -0.00000
     10       7.3903      0.00000
     11       8.2578      0.00000
     12       8.9108      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.8701      1.00000
      2      -1.8678      1.00000
      3      -1.7323      1.00000
      4      -0.3385      1.00000
      5       0.5762      1.00000
      6       0.5831      1.00000
      7       3.6977     -0.00000
      8       3.7053     -0.00000
      9       4.2527     -0.00000
     10       7.2570      0.00000
     11       7.2606      0.00000
     12       7.3349      0.00000
 Fermi energy:         1.4183612381

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8853      1.00000
      2      -9.7013      1.00000
      3      -6.4765      1.00000
      4      -2.3285      1.00000
      5       2.4100     -0.00000
      6       4.8851     -0.00000
      7       5.2388     -0.00000
      8       9.1429      0.00000
      9       9.4216      0.00000
     10      14.9041      0.00000
     11      14.9044      0.00000
     12      15.0218      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0500      1.00000
      2      -8.8655      1.00000
      3      -5.6243      1.00000
      4      -1.4972      1.00000
      5       3.1145     -0.00000
      6       5.5566     -0.00000
      7       5.9098     -0.00000
      8       8.4413      0.00000
      9       9.8272      0.00000
     10       9.9907      0.00000
     11      10.4446      0.00000
     12      11.8034      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0500      1.00000
      2      -8.8655      1.00000
      3      -5.6243      1.00000
      4      -1.4972      1.00000
      5       3.1145     -0.00000
      6       5.5566     -0.00000
      7       5.9098     -0.00000
      8       8.4413      0.00000
      9       9.8272      0.00000
     10       9.9907      0.00000
     11      10.4446      0.00000
     12      11.8034      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0500      1.00000
      2      -8.8655      1.00000
      3      -5.6243      1.00000
      4      -1.4972      1.00000
      5       3.1145     -0.00000
      6       5.5566     -0.00000
      7       5.9098     -0.00000
      8       8.4413      0.00000
      9       9.8272      0.00000
     10       9.9907      0.00000
     11      10.4446      0.00000
     12      11.8034      0.00000

 k-point     5 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5360      1.00000
      2      -6.3507      1.00000
      3      -3.0729      1.00000
      4       0.7677      1.00002
      5       1.8336     -0.00619
      6       3.6818     -0.00000
      7       5.3772     -0.00000
      8       6.6441     -0.00000
      9       7.7235      0.00000
     10       7.9813      0.00000
     11       9.8539      0.00000
     12      10.0662      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.5360      1.00000
      2      -6.3507      1.00000
      3      -3.0729      1.00000
      4       0.7677      1.00002
      5       1.8336     -0.00619
      6       3.6818     -0.00000
      7       5.3772     -0.00000
      8       6.6441     -0.00000
      9       7.7235      0.00000
     10       7.9813      0.00000
     11       9.8539      0.00000
     12      10.0662      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.5360      1.00000
      2      -6.3507      1.00000
      3      -3.0729      1.00000
      4       0.7677      1.00002
      5       1.8336     -0.00619
      6       3.6818     -0.00000
      7       5.3772     -0.00000
      8       6.6441     -0.00000
      9       7.7235      0.00000
     10       7.9813      0.00000
     11       9.8539      0.00000
     12      10.0662      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3594      1.00000
      2      -4.2823      1.00000
      3      -2.4583      1.00000
      4      -1.8385      1.00000
      5       1.0124      1.00725
      6       1.6000     -0.01299
      7       5.0090     -0.00000
      8       5.0855     -0.00000
      9       8.7188      0.00000
     10       8.8039      0.00000
     11       9.1965      0.00000
     12      10.9579      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3594      1.00000
      2      -4.2823      1.00000
      3      -2.4583      1.00000
      4      -1.8385      1.00000
      5       1.0124      1.00725
      6       1.6000     -0.01299
      7       5.0090     -0.00000
      8       5.0855     -0.00000
      9       8.7188      0.00000
     10       8.8039      0.00000
     11       9.1965      0.00000
     12      10.9579      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3594      1.00000
      2      -4.2823      1.00000
      3      -2.4583      1.00000
      4      -1.8385      1.00000
      5       1.0124      1.00725
      6       1.6000     -0.01299
      7       5.0090     -0.00000
      8       5.0855     -0.00000
      9       8.7188      0.00000
     10       8.8039      0.00000
     11       9.1965      0.00000
     12      10.9579      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3769      1.00000
      2      -7.1914      1.00000
      3      -3.9182      1.00000
      4       0.1566      1.00000
      5       4.3217     -0.00000
      6       5.3430     -0.00000
      7       5.8036     -0.00000
      8       7.0132      0.00000
      9       7.1773      0.00000
     10       7.3620      0.00000
     11       7.8441      0.00000
     12      10.3492      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.3769      1.00000
      2      -7.1914      1.00000
      3      -3.9182      1.00000
      4       0.1566      1.00000
      5       4.3217     -0.00000
      6       5.3430     -0.00000
      7       5.8036     -0.00000
      8       7.0132      0.00000
      9       7.1773      0.00000
     10       7.3620      0.00000
     11       7.8441      0.00000
     12      10.3372      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3769      1.00000
      2      -7.1914      1.00000
      3      -3.9182      1.00000
      4       0.1566      1.00000
      5       4.3217     -0.00000
      6       5.3430     -0.00000
      7       5.8036     -0.00000
      8       7.0132      0.00000
      9       7.1773      0.00000
     10       7.3620      0.00000
     11       7.8441      0.00000
     12      10.3652      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -6.0137      1.00000
      2      -3.8497      1.00000
      3      -1.1767      1.00000
      4      -0.3712      1.00000
      5       1.2981      0.92050
      6       3.2604     -0.00000
      7       3.9976     -0.00000
      8       4.6486     -0.00000
      9       6.0762     -0.00000
     10       7.3905      0.00000
     11       8.2579      0.00000
     12       8.9110      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.0137      1.00000
      2      -3.8497      1.00000
      3      -1.1767      1.00000
      4      -0.3712      1.00000
      5       1.2981      0.92050
      6       3.2604     -0.00000
      7       3.9976     -0.00000
      8       4.6486     -0.00000
      9       6.0762     -0.00000
     10       7.3905      0.00000
     11       8.2579      0.00000
     12       8.9110      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0137      1.00000
      2      -3.8496      1.00000
      3      -1.1767      1.00000
      4      -0.3712      1.00000
      5       1.2981      0.92050
      6       3.2604     -0.00000
      7       3.9976     -0.00000
      8       4.6486     -0.00000
      9       6.0762     -0.00000
     10       7.3905      0.00000
     11       8.2579      0.00000
     12       8.9110      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -6.0137      1.00000
      2      -3.8496      1.00000
      3      -1.1767      1.00000
      4      -0.3712      1.00000
      5       1.2981      0.92050
      6       3.2604     -0.00000
      7       3.9976     -0.00000
      8       4.6486     -0.00000
      9       6.0762     -0.00000
     10       7.3905      0.00000
     11       8.2579      0.00000
     12       8.9110      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.0137      1.00000
      2      -3.8496      1.00000
      3      -1.1767      1.00000
      4      -0.3712      1.00000
      5       1.2981      0.92050
      6       3.2604     -0.00000
      7       3.9976     -0.00000
      8       4.6486     -0.00000
      9       6.0762     -0.00000
     10       7.3905      0.00000
     11       8.2579      0.00000
     12       8.9110      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0137      1.00000
      2      -3.8497      1.00000
      3      -1.1767      1.00000
      4      -0.3712      1.00000
      5       1.2981      0.92050
      6       3.2604     -0.00000
      7       3.9976     -0.00000
      8       4.6486     -0.00000
      9       6.0762     -0.00000
     10       7.3905      0.00000
     11       8.2579      0.00000
     12       8.9110      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.8699      1.00000
      2      -1.8676      1.00000
      3      -1.7318      1.00000
      4      -0.3377      1.00000
      5       0.5768      1.00000
      6       0.5837      1.00000
      7       3.6981     -0.00000
      8       3.7057     -0.00000
      9       4.2529     -0.00000
     10       7.2573      0.00000
     11       7.2608      0.00000
     12       7.3352      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.108  13.843  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.843  23.628  -0.000  -0.004  -0.000  -0.000  -0.012  -0.000
 -0.000  -0.000   1.879   0.000   0.000   5.473   0.000   0.000
 -0.002  -0.004   0.000   1.880   0.000   0.000   5.475   0.000
 -0.000  -0.000   0.000   0.000   1.879   0.000   0.000   5.473
 -0.000  -0.000   5.473   0.000   0.000  15.797   0.000   0.000
 -0.007  -0.012   0.000   5.475   0.000   0.000  15.805   0.000
 -0.000  -0.000   0.000   0.000   5.473   0.000   0.000  15.797
 pseudopotential strength for first ion, spin component:           2
  8.108  13.843  -0.000  -0.002   0.000  -0.000  -0.007   0.000
 13.843  23.628  -0.000  -0.004   0.000  -0.000  -0.012   0.000
 -0.000  -0.000   1.879   0.000   0.000   5.473   0.000   0.000
 -0.002  -0.004   0.000   1.880   0.000   0.000   5.475   0.000
  0.000   0.000   0.000   0.000   1.879   0.000   0.000   5.473
 -0.000  -0.000   5.473   0.000   0.000  15.797   0.000   0.000
 -0.007  -0.012   0.000   5.475   0.000   0.000  15.805   0.000
  0.000   0.000   0.000   0.000   5.473   0.000   0.000  15.797
 total augmentation occupancy for first ion, spin component:           1
118.225 -63.131  -0.000  -0.032  -0.000   0.000  -0.032   0.000
-63.131  33.712   0.000   0.008   0.000  -0.000   0.018  -0.000
 -0.000   0.000   2.121  -0.000  -0.000  -0.329   0.000   0.000
 -0.032   0.008  -0.000   1.678   0.000   0.000  -0.259  -0.000
 -0.000   0.000  -0.000   0.000   2.121   0.000  -0.000  -0.329
  0.000  -0.000  -0.329   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  -0.329  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.009  -0.005   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.005   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
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time      8.6422: real time      8.6978
    FORNL :  cpu time      0.2398: real time      0.2428
    FORCOR:  cpu time      1.7751: real time      1.7838
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.114E-06 0.197E-05 0.121E+03   -.921E-13 -.488E-13 -.119E+03   -.191E-06 -.201E-05 -.142E+01
   -.683E-06 -.219E-05 -.549E-01   0.136E-12 0.760E-13 0.480E-01   0.741E-06 0.244E-05 0.146E-01
   0.343E-06 0.336E-05 -.121E+03   -.494E-13 -.277E-13 0.119E+03   -.283E-06 -.312E-05 0.140E+01
 -----------------------------------------------------------------------------------------------
   -.875E-06 0.293E-05 -.865E-02   -.554E-14 -.486E-15 0.000E+00   0.267E-06 -.269E-05 -.579E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000000     -0.000000     -0.035365
      2.85746      1.64976      2.33570         0.000000      0.000000      0.012068
      0.00000      0.00000      4.67497         0.000000      0.000000      0.023297
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000000     -0.015052


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.16026813 eV

  energy  without entropy=       -8.15954718  energy(sigma->0) =       -8.16002782
 
 d Force = 0.3365316E-04[ 0.340E-04, 0.333E-04]  d Energy = 0.4019482E-04-0.654E-05
 d Force = 0.1369591E+00[ 0.137E+00, 0.137E+00]  d Ewald  = 0.1369591E+00-0.175E-09


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


    POTLOK:  cpu time      1.7853: real time      1.7941


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.332E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  54.4492
 eigenvalue spectrum of G is 54.4492


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


    WAVPRE:  cpu time      0.0046: real time      2.6466
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0106: real time      0.0107
    POTLOK:  cpu time      1.7812: real time      1.7907
    EDDIAG:  cpu time     15.2246: real time     15.3346
    CHARGE:  cpu time      0.0646: real time      0.0653
 writing wavefunctions
     LOOP+:  cpu time    148.2505: real time    164.5528


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


    POTLOK:  cpu time      0.5531: real time      0.5572
    SETDIJ:  cpu time      1.2290: real time      1.2339
    TRIAL :  cpu time     15.3276: real time     15.4431
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0647: real time      0.0653
    --------------------------------------------
      LOOP:  cpu time     17.1770: real time     17.3029

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7778744E-01  (-0.3081173E-01)
 number of electron       9.0000000 magnetization       0.0005260
 augmentation part       -0.0035388 magnetization      -0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.35237073
  -Hartree energ DENC   =      -332.11254523
  -exchange      EXHF   =        19.78957456
  -V(xc)+E(xc)   XCENC  =       -50.22554330
  PAW double counting   =     60999.43837960   -60938.87222474
  entropy T*S    EENTRO =         0.00204844
  eigenvalues    EBANDS =       -34.68034297
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.08248066 eV

  energy without entropy =       -8.08452910  energy(sigma->0) =       -8.08316347
  exchange ACFDT corr.  =        -0.00762554  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5528: real time      0.5574
    SETDIJ:  cpu time      1.2277: real time      1.2325
    TRIAL :  cpu time     15.3386: real time     15.4522
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0648: real time      0.0655
    --------------------------------------------
      LOOP:  cpu time     17.1856: real time     24.3216

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2571835E-01  (-0.2620520E-01)
 number of electron       9.0000000 magnetization       0.0005380
 augmentation part       -0.0033293 magnetization      -0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.35237073
  -Hartree energ DENC   =      -333.06119411
  -exchange      EXHF   =        19.80014552
  -V(xc)+E(xc)   XCENC  =       -50.22219305
  PAW double counting   =     60988.01788221   -60927.45166001
  entropy T*S    EENTRO =         0.00205886
  eigenvalues    EBANDS =       -33.77149496
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.10819900 eV

  energy without entropy =       -8.11025787  energy(sigma->0) =       -8.10888529
  exchange ACFDT corr.  =        -0.00756073  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5534: real time      0.5575
    SETDIJ:  cpu time      1.2195: real time      1.2244
    TRIAL :  cpu time     15.3277: real time     15.4405
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0651: real time      0.0657
    --------------------------------------------
      LOOP:  cpu time     17.1672: real time     17.2896

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2048765E-01  (-0.1518026E-01)
 number of electron       9.0000000 magnetization       0.0005538
 augmentation part       -0.0031202 magnetization      -0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.35237073
  -Hartree energ DENC   =      -333.98363770
  -exchange      EXHF   =        19.81125701
  -V(xc)+E(xc)   XCENC  =       -50.21861357
  PAW double counting   =     61006.53182302   -60945.96544910
  entropy T*S    EENTRO =         0.00194028
  eigenvalues    EBANDS =       -32.88439212
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.12868666 eV

  energy without entropy =       -8.13062694  energy(sigma->0) =       -8.12933342
  exchange ACFDT corr.  =        -0.00756457  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5542: real time      0.5581
    SETDIJ:  cpu time      1.2319: real time      1.2367
    TRIAL :  cpu time     15.3571: real time     15.4725
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0648: real time      0.0655
    --------------------------------------------
      LOOP:  cpu time     17.2094: real time     17.3343

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1188778E-01  (-0.8389002E-02)
 number of electron       9.0000000 magnetization       0.0005716
 augmentation part       -0.0029380 magnetization      -0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.35237073
  -Hartree energ DENC   =      -334.40799734
  -exchange      EXHF   =        19.81778808
  -V(xc)+E(xc)   XCENC  =       -50.21648619
  PAW double counting   =     61063.46317077   -61002.89650588
  entropy T*S    EENTRO =         0.00175960
  eigenvalues    EBANDS =       -32.48075110
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14057444 eV

  energy without entropy =       -8.14233404  energy(sigma->0) =       -8.14116097
  exchange ACFDT corr.  =        -0.00766925  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5535: real time      0.5575
    SETDIJ:  cpu time      1.2297: real time      1.2350
    TRIAL :  cpu time     15.3350: real time     15.4484
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0642: real time      0.0656
    --------------------------------------------
      LOOP:  cpu time     17.1837: real time     17.3079

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6518207E-02  (-0.4363777E-02)
 number of electron       9.0000000 magnetization       0.0005902
 augmentation part       -0.0027853 magnetization      -0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.35237073
  -Hartree energ DENC   =      -334.36455962
  -exchange      EXHF   =        19.81932459
  -V(xc)+E(xc)   XCENC  =       -50.21599078
  PAW double counting   =     61148.35484598   -61087.78780994
  entropy T*S    EENTRO =         0.00159507
  eigenvalues    EBANDS =       -32.53292942
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14709264 eV

  energy without entropy =       -8.14868771  energy(sigma->0) =       -8.14762433
  exchange ACFDT corr.  =        -0.00781921  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5534: real time      0.5574
    SETDIJ:  cpu time      1.2228: real time      1.2279
    TRIAL :  cpu time     15.3296: real time     15.4421
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0649: real time      0.0656
    --------------------------------------------
      LOOP:  cpu time     17.1722: real time     17.2944

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3354769E-02  (-0.2297874E-02)
 number of electron       9.0000000 magnetization       0.0006092
 augmentation part       -0.0026546 magnetization      -0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.35237073
  -Hartree energ DENC   =      -334.11387925
  -exchange      EXHF   =        19.81796207
  -V(xc)+E(xc)   XCENC  =       -50.21646691
  PAW double counting   =     61254.77681175   -61194.20952228
  entropy T*S    EENTRO =         0.00148629
  eigenvalues    EBANDS =       -32.78521482
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15044741 eV

  energy without entropy =       -8.15193371  energy(sigma->0) =       -8.15094284
  exchange ACFDT corr.  =        -0.00795214  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5535: real time      0.5575
    SETDIJ:  cpu time      1.2310: real time      1.2364
    TRIAL :  cpu time     15.3146: real time     15.4277
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0647: real time      0.0653
    --------------------------------------------
      LOOP:  cpu time     17.1653: real time     17.2886

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1779146E-02  (-0.1321964E-02)
 number of electron       9.0000000 magnetization       0.0006287
 augmentation part       -0.0025403 magnetization      -0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.35237073
  -Hartree energ DENC   =      -333.89625738
  -exchange      EXHF   =        19.81606386
  -V(xc)+E(xc)   XCENC  =       -50.21712483
  PAW double counting   =     61380.95873895   -61320.39134862
  entropy T*S    EENTRO =         0.00143267
  eigenvalues    EBANDS =       -33.00205179
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15222656 eV

  energy without entropy =       -8.15365923  energy(sigma->0) =       -8.15270411
  exchange ACFDT corr.  =        -0.00803818  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5533: real time      0.5576
    SETDIJ:  cpu time      1.2304: real time      1.2352
    TRIAL :  cpu time     15.3380: real time     15.4506
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0648: real time      0.0654
    --------------------------------------------
      LOOP:  cpu time     17.1880: real time     17.3104

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1063179E-02  (-0.8778108E-03)
 number of electron       9.0000000 magnetization       0.0006488
 augmentation part       -0.0024395 magnetization      -0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.35237073
  -Hartree energ DENC   =      -333.81454742
  -exchange      EXHF   =        19.81495003
  -V(xc)+E(xc)   XCENC  =       -50.21753401
  PAW double counting   =     61523.06166175   -61462.49431286
  entropy T*S    EENTRO =         0.00141171
  eigenvalues    EBANDS =       -33.08320684
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15328974 eV

  energy without entropy =       -8.15470145  energy(sigma->0) =       -8.15376031
  exchange ACFDT corr.  =        -0.00807963  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5534: real time      0.5575
    SETDIJ:  cpu time      1.2305: real time      1.2354
    TRIAL :  cpu time     15.3527: real time     15.4669
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0644: real time      0.0652
    --------------------------------------------
      LOOP:  cpu time     17.2025: real time     17.3265

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7262172E-03  (-0.5675661E-03)
 number of electron       9.0000000 magnetization       0.0006697
 augmentation part       -0.0023513 magnetization      -0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.35237073
  -Hartree energ DENC   =      -333.84200805
  -exchange      EXHF   =        19.81475509
  -V(xc)+E(xc)   XCENC  =       -50.21764255
  PAW double counting   =     61674.46843540   -61613.90118661
  entropy T*S    EENTRO =         0.00139996
  eigenvalues    EBANDS =       -33.05604789
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15401595 eV

  energy without entropy =       -8.15541592  energy(sigma->0) =       -8.15448261
  exchange ACFDT corr.  =        -0.00809526  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5537: real time      0.5577
    SETDIJ:  cpu time      1.2330: real time      1.2379
    TRIAL :  cpu time     15.3277: real time     15.4422
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0651: real time      0.0658
    --------------------------------------------
      LOOP:  cpu time     17.1811: real time     17.3052

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4551721E-03  (-0.2970341E-03)
 number of electron       9.0000000 magnetization       0.0006915
 augmentation part       -0.0022753 magnetization      -0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.35237073
  -Hartree energ DENC   =      -333.90376312
  -exchange      EXHF   =        19.81505703
  -V(xc)+E(xc)   XCENC  =       -50.21757721
  PAW double counting   =     61827.18101523   -61766.61387782
  entropy T*S    EENTRO =         0.00138498
  eigenvalues    EBANDS =       -32.99499215
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15447113 eV

  energy without entropy =       -8.15585611  energy(sigma->0) =       -8.15493279
  exchange ACFDT corr.  =        -0.00810398  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5533: real time      0.5573
    SETDIJ:  cpu time      1.2288: real time      1.2337
    TRIAL :  cpu time     15.3271: real time     15.4413
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0648: real time      0.0655
    --------------------------------------------
      LOOP:  cpu time     17.1756: real time     17.2993

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2318717E-03  (-0.1428939E-03)
 number of electron       9.0000000 magnetization       0.0007142
 augmentation part       -0.0022113 magnetization      -0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.35237073
  -Hartree energ DENC   =      -333.94534085
  -exchange      EXHF   =        19.81541499
  -V(xc)+E(xc)   XCENC  =       -50.21747247
  PAW double counting   =     61972.26481545   -61911.69785226
  entropy T*S    EENTRO =         0.00136577
  eigenvalues    EBANDS =       -32.95391980
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15470300 eV

  energy without entropy =       -8.15606877  energy(sigma->0) =       -8.15515826
  exchange ACFDT corr.  =        -0.00811574  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5533: real time      0.5573
    SETDIJ:  cpu time      1.2007: real time      1.2054
    TRIAL :  cpu time     15.3385: real time     15.4518
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0645: real time      0.0652
    --------------------------------------------
      LOOP:  cpu time     17.1583: real time     17.2811

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1111861E-03  (-0.6770577E-04)
 number of electron       9.0000000 magnetization       0.0007376
 augmentation part       -0.0021597 magnetization      -0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.35237073
  -Hartree energ DENC   =      -333.95388317
  -exchange      EXHF   =        19.81559651
  -V(xc)+E(xc)   XCENC  =       -50.21741070
  PAW double counting   =     62101.73218565   -62041.16530311
  entropy T*S    EENTRO =         0.00134669
  eigenvalues    EBANDS =       -32.94563210
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15481418 eV

  energy without entropy =       -8.15616087  energy(sigma->0) =       -8.15526308
  exchange ACFDT corr.  =        -0.00813107  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5536: real time      0.5576
    SETDIJ:  cpu time      1.2329: real time      1.2377
    TRIAL :  cpu time     15.3649: real time     15.4787
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0651: real time      0.0658
    --------------------------------------------
      LOOP:  cpu time     17.2179: real time     17.3413

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5162174E-04  (-0.3099063E-04)
 number of electron       9.0000000 magnetization       0.0007618
 augmentation part       -0.0021198 magnetization      -0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.35237073
  -Hartree energ DENC   =      -333.94370031
  -exchange      EXHF   =        19.81560775
  -V(xc)+E(xc)   XCENC  =       -50.21740136
  PAW double counting   =     62210.79781403   -62150.23097592
  entropy T*S    EENTRO =         0.00133154
  eigenvalues    EBANDS =       -32.95582364
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15486581 eV

  energy without entropy =       -8.15619734  energy(sigma->0) =       -8.15530965
  exchange ACFDT corr.  =        -0.00814638  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5531: real time      0.5570
    SETDIJ:  cpu time      1.2053: real time      1.2102
    TRIAL :  cpu time     15.3173: real time     15.4304
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0647: real time      0.0653
    --------------------------------------------
      LOOP:  cpu time     17.1417: real time     17.2643

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2393394E-04  (-0.1731984E-04)
 number of electron       9.0000000 magnetization       0.0007869
 augmentation part       -0.0020905 magnetization      -0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.35237073
  -Hartree energ DENC   =      -333.93258948
  -exchange      EXHF   =        19.81556063
  -V(xc)+E(xc)   XCENC  =       -50.21741231
  PAW double counting   =     62299.21119607   -62238.64440078
  entropy T*S    EENTRO =         0.00132141
  eigenvalues    EBANDS =       -32.96684235
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15488974 eV

  energy without entropy =       -8.15621115  energy(sigma->0) =       -8.15533021
  exchange ACFDT corr.  =        -0.00815853  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5531: real time      0.5570
    SETDIJ:  cpu time      1.2308: real time      1.2357
    TRIAL :  cpu time     15.2992: real time     15.4131
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0651: real time      0.0657
    --------------------------------------------
      LOOP:  cpu time     17.1498: real time     17.2731

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1428106E-04  (-0.1182044E-04)
 number of electron       9.0000000 magnetization       0.0008126
 augmentation part       -0.0020693 magnetization      -0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.35237073
  -Hartree energ DENC   =      -333.92945216
  -exchange      EXHF   =        19.81554274
  -V(xc)+E(xc)   XCENC  =       -50.21742033
  PAW double counting   =     62368.77648623   -62308.20969089
  entropy T*S    EENTRO =         0.00131518
  eigenvalues    EBANDS =       -32.96995798
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15490402 eV

  energy without entropy =       -8.15621920  energy(sigma->0) =       -8.15534241
  exchange ACFDT corr.  =        -0.00816667  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5537: real time      0.5577
    SETDIJ:  cpu time      1.2302: real time      4.7411
    TRIAL :  cpu time     15.3347: real time     15.4481
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     15.1915: real time     15.3039
    CHARGE:  cpu time      0.0648: real time      0.0655
    --------------------------------------------
      LOOP:  cpu time     32.3763: real time     36.1177

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9962765E-05  (-0.8058628E-05)
 number of electron       9.0000000 magnetization       0.0008391
 augmentation part       -0.0020539 magnetization      -0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       167.35237073
  -Hartree energ DENC   =      -333.93327887
  -exchange      EXHF   =        19.81559674
  -V(xc)+E(xc)   XCENC  =       -50.21742141
  PAW double counting   =     62423.34354936   -62362.77677283
  entropy T*S    EENTRO =         0.00131100
  eigenvalues    EBANDS =       -32.96613693
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15491398 eV

  energy without entropy =       -8.15622498  energy(sigma->0) =       -8.15535098
  exchange ACFDT corr.  =        -0.00817168  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.3166


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.0790       2 -71.4318       3 -71.0772
 
 
 
 E-fermi :   1.3674     XC(G=0):  -4.3724     alpha+bet : -7.1006

 Fermi energy:         1.3673825131

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.9957      1.00000
      2      -9.7573      1.00000
      3      -6.4267      1.00000
      4      -2.3097      1.00000
      5       2.4847     -0.00000
      6       4.9137     -0.00000
      7       5.2753     -0.00000
      8       9.1935      0.00000
      9       9.4306      0.00000
     10      14.7972      0.00000
     11      14.7974      0.00000
     12      14.9135      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1610      1.00000
      2      -8.9220      1.00000
      3      -5.5741      1.00000
      4      -1.4768      1.00000
      5       3.1869     -0.00000
      6       5.5831     -0.00000
      7       5.9439     -0.00000
      8       8.3402      0.00000
      9       9.8618      0.00000
     10       9.9969      0.00000
     11      10.4044      0.00000
     12      11.6945      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.1610      1.00000
      2      -8.9220      1.00000
      3      -5.5741      1.00000
      4      -1.4768      1.00000
      5       3.1869     -0.00000
      6       5.5831     -0.00000
      7       5.9439     -0.00000
      8       8.3402      0.00000
      9       9.8618      0.00000
     10       9.9969      0.00000
     11      10.4044      0.00000
     12      11.6945      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.1610      1.00000
      2      -8.9220      1.00000
      3      -5.5741      1.00000
      4      -1.4768      1.00000
      5       3.1869     -0.00000
      6       5.5831     -0.00000
      7       5.9439     -0.00000
      8       8.3402      0.00000
      9       9.8618      0.00000
     10       9.9969      0.00000
     11      10.4044      0.00000
     12      11.6945      0.00000

 k-point     5 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6495      1.00000
      2      -6.4097      1.00000
      3      -3.0255      1.00000
      4       0.7422      1.00004
      5       1.7612     -0.00888
      6       3.6232     -0.00000
      7       5.4499     -0.00000
      8       6.6909     -0.00000
      9       7.7440      0.00000
     10       8.0174      0.00000
     11       9.7452      0.00000
     12      10.0624      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6495      1.00000
      2      -6.4097      1.00000
      3      -3.0255      1.00000
      4       0.7422      1.00004
      5       1.7612     -0.00888
      6       3.6232     -0.00000
      7       5.4499     -0.00000
      8       6.6909     -0.00000
      9       7.7440      0.00000
     10       8.0174      0.00000
     11       9.7452      0.00000
     12      10.0624      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6495      1.00000
      2      -6.4097      1.00000
      3      -3.0255      1.00000
      4       0.7422      1.00004
      5       1.7612     -0.00888
      6       3.6232     -0.00000
      7       5.4499     -0.00000
      8       6.6909     -0.00000
      9       7.7440      0.00000
     10       8.0174      0.00000
     11       9.7452      0.00000
     12      10.0624      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.4793      1.00000
      2      -4.4021      1.00000
      3      -2.5294      1.00000
      4      -1.8898      1.00000
      5       1.0532      1.02436
      6       1.6544     -0.03063
      7       5.0176     -0.00000
      8       5.1167     -0.00000
      9       8.7942      0.00000
     10       8.8200      0.00000
     11       9.0882      0.00000
     12      10.8966      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4793      1.00000
      2      -4.4021      1.00000
      3      -2.5294      1.00000
      4      -1.8898      1.00000
      5       1.0532      1.02436
      6       1.6544     -0.03063
      7       5.0176     -0.00000
      8       5.1167     -0.00000
      9       8.7942      0.00000
     10       8.8200      0.00000
     11       9.0882      0.00000
     12      10.8966      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4793      1.00000
      2      -4.4021      1.00000
      3      -2.5294      1.00000
      4      -1.8898      1.00000
      5       1.0532      1.02436
      6       1.6544     -0.03063
      7       5.0176     -0.00000
      8       5.1167     -0.00000
      9       8.7942      0.00000
     10       8.8200      0.00000
     11       9.0882      0.00000
     12      10.8966      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.4893      1.00000
      2      -7.2494      1.00000
      3      -3.8687      1.00000
      4       0.1749      1.00000
      5       4.3472     -0.00000
      6       5.2372     -0.00000
      7       5.7392     -0.00000
      8       6.9819      0.00000
      9       7.1636      0.00000
     10       7.3902      0.00000
     11       7.8202      0.00000
     12      10.4246      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.4893      1.00000
      2      -7.2494      1.00000
      3      -3.8687      1.00000
      4       0.1749      1.00000
      5       4.3472     -0.00000
      6       5.2372     -0.00000
      7       5.7392     -0.00000
      8       6.9819      0.00000
      9       7.1636      0.00000
     10       7.3902      0.00000
     11       7.8202      0.00000
     12      10.4239      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.4893      1.00000
      2      -7.2494      1.00000
      3      -3.8687      1.00000
      4       0.1749      1.00000
      5       4.3472     -0.00000
      6       5.2372     -0.00000
      7       5.7392     -0.00000
      8       6.9819      0.00000
      9       7.1636      0.00000
     10       7.3902      0.00000
     11       7.8202      0.00000
     12      10.4245      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -6.1292      1.00000
      2      -3.9121      1.00000
      3      -1.2644      1.00000
      4      -0.3649      1.00000
      5       1.2461      0.92391
      6       3.2251     -0.00000
      7       3.9701     -0.00000
      8       4.6627     -0.00000
      9       6.0342     -0.00000
     10       7.4564      0.00000
     11       8.2844      0.00000
     12       8.9644      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1292      1.00000
      2      -3.9121      1.00000
      3      -1.2644      1.00000
      4      -0.3649      1.00000
      5       1.2461      0.92391
      6       3.2251     -0.00000
      7       3.9701     -0.00000
      8       4.6627     -0.00000
      9       6.0342     -0.00000
     10       7.4564      0.00000
     11       8.2844      0.00000
     12       8.9644      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.1292      1.00000
      2      -3.9121      1.00000
      3      -1.2644      1.00000
      4      -0.3649      1.00000
      5       1.2461      0.92391
      6       3.2251     -0.00000
      7       3.9701     -0.00000
      8       4.6627     -0.00000
      9       6.0342     -0.00000
     10       7.4564      0.00000
     11       8.2844      0.00000
     12       8.9644      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -6.1292      1.00000
      2      -3.9121      1.00000
      3      -1.2644      1.00000
      4      -0.3649      1.00000
      5       1.2461      0.92391
      6       3.2251     -0.00000
      7       3.9701     -0.00000
      8       4.6627     -0.00000
      9       6.0342     -0.00000
     10       7.4564      0.00000
     11       8.2844      0.00000
     12       8.9644      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1292      1.00000
      2      -3.9121      1.00000
      3      -1.2644      1.00000
      4      -0.3649      1.00000
      5       1.2461      0.92391
      6       3.2251     -0.00000
      7       3.9701     -0.00000
      8       4.6627     -0.00000
      9       6.0342     -0.00000
     10       7.4564      0.00000
     11       8.2844      0.00000
     12       8.9644      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.1292      1.00000
      2      -3.9121      1.00000
      3      -1.2644      1.00000
      4      -0.3649      1.00000
      5       1.2461      0.92391
      6       3.2251     -0.00000
      7       3.9701     -0.00000
      8       4.6627     -0.00000
      9       6.0342     -0.00000
     10       7.4564      0.00000
     11       8.2844      0.00000
     12       8.9644      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.9886      1.00000
      2      -1.9814      1.00000
      3      -1.8469      1.00000
      4      -0.4199      1.00000
      5       0.5321      1.00000
      6       0.5326      1.00000
      7       3.7425     -0.00000
      8       3.7443     -0.00000
      9       4.3167     -0.00000
     10       7.2738      0.00000
     11       7.2745      0.00000
     12       7.3713      0.00000
 Fermi energy:         1.3673825131

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.9952      1.00000
      2      -9.7564      1.00000
      3      -6.4263      1.00000
      4      -2.3093      1.00000
      5       2.4849     -0.00000
      6       4.9138     -0.00000
      7       5.2754     -0.00000
      8       9.1936      0.00000
      9       9.4307      0.00000
     10      14.7976      0.00000
     11      14.7978      0.00000
     12      14.9138      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1605      1.00000
      2      -8.9211      1.00000
      3      -5.5737      1.00000
      4      -1.4764      1.00000
      5       3.1872     -0.00000
      6       5.5832     -0.00000
      7       5.9439     -0.00000
      8       8.3406      0.00000
      9       9.8620      0.00000
     10       9.9972      0.00000
     11      10.4049      0.00000
     12      11.6948      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.1605      1.00000
      2      -8.9211      1.00000
      3      -5.5737      1.00000
      4      -1.4764      1.00000
      5       3.1872     -0.00000
      6       5.5832     -0.00000
      7       5.9439     -0.00000
      8       8.3406      0.00000
      9       9.8620      0.00000
     10       9.9972      0.00000
     11      10.4049      0.00000
     12      11.6948      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.1605      1.00000
      2      -8.9211      1.00000
      3      -5.5737      1.00000
      4      -1.4764      1.00000
      5       3.1872     -0.00000
      6       5.5832     -0.00000
      7       5.9439     -0.00000
      8       8.3406      0.00000
      9       9.8620      0.00000
     10       9.9972      0.00000
     11      10.4049      0.00000
     12      11.6948      0.00000

 k-point     5 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6490      1.00000
      2      -6.4086      1.00000
      3      -3.0250      1.00000
      4       0.7426      1.00005
      5       1.7618     -0.00882
      6       3.6244     -0.00000
      7       5.4501     -0.00000
      8       6.6914     -0.00000
      9       7.7441      0.00000
     10       8.0175      0.00000
     11       9.7455      0.00000
     12      10.0628      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6490      1.00000
      2      -6.4086      1.00000
      3      -3.0250      1.00000
      4       0.7426      1.00005
      5       1.7618     -0.00882
      6       3.6244     -0.00000
      7       5.4501     -0.00000
      8       6.6914     -0.00000
      9       7.7441      0.00000
     10       8.0175      0.00000
     11       9.7455      0.00000
     12      10.0628      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6490      1.00000
      2      -6.4086      1.00000
      3      -3.0250      1.00000
      4       0.7426      1.00005
      5       1.7618     -0.00882
      6       3.6244     -0.00000
      7       5.4501     -0.00000
      8       6.6914     -0.00000
      9       7.7441      0.00000
     10       8.0175      0.00000
     11       9.7455      0.00000
     12      10.0628      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.4789      1.00000
      2      -4.4014      1.00000
      3      -2.5281      1.00000
      4      -1.8885      1.00000
      5       1.0539      1.02449
      6       1.6548     -0.03055
      7       5.0180     -0.00000
      8       5.1171     -0.00000
      9       8.7945      0.00000
     10       8.8202      0.00000
     11       9.0886      0.00000
     12      10.8974      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4789      1.00000
      2      -4.4014      1.00000
      3      -2.5281      1.00000
      4      -1.8885      1.00000
      5       1.0539      1.02449
      6       1.6548     -0.03055
      7       5.0180     -0.00000
      8       5.1171     -0.00000
      9       8.7945      0.00000
     10       8.8202      0.00000
     11       9.0886      0.00000
     12      10.8974      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4789      1.00000
      2      -4.4014      1.00000
      3      -2.5281      1.00000
      4      -1.8885      1.00000
      5       1.0539      1.02449
      6       1.6548     -0.03055
      7       5.0180     -0.00000
      8       5.1171     -0.00000
      9       8.7945      0.00000
     10       8.8202      0.00000
     11       9.0886      0.00000
     12      10.8974      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.4888      1.00000
      2      -7.2484      1.00000
      3      -3.8683      1.00000
      4       0.1752      1.00000
      5       4.3476     -0.00000
      6       5.2375     -0.00000
      7       5.7397     -0.00000
      8       6.9827      0.00000
      9       7.1640      0.00000
     10       7.3904      0.00000
     11       7.8210      0.00000
     12      10.3904      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.4888      1.00000
      2      -7.2484      1.00000
      3      -3.8683      1.00000
      4       0.1752      1.00000
      5       4.3476     -0.00000
      6       5.2375     -0.00000
      7       5.7397     -0.00000
      8       6.9827      0.00000
      9       7.1640      0.00000
     10       7.3904      0.00000
     11       7.8210      0.00000
     12      10.3745      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.4888      1.00000
      2      -7.2484      1.00000
      3      -3.8683      1.00000
      4       0.1752      1.00000
      5       4.3476     -0.00000
      6       5.2375     -0.00000
      7       5.7397     -0.00000
      8       6.9827      0.00000
      9       7.1640      0.00000
     10       7.3904      0.00000
     11       7.8210      0.00000
     12      10.4197      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -6.1287      1.00000
      2      -3.9108      1.00000
      3      -1.2639      1.00000
      4      -0.3644      1.00000
      5       1.2475      0.92131
      6       3.2256     -0.00000
      7       3.9706     -0.00000
      8       4.6632     -0.00000
      9       6.0351     -0.00000
     10       7.4567      0.00000
     11       8.2847      0.00000
     12       8.9648      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1287      1.00000
      2      -3.9108      1.00000
      3      -1.2639      1.00000
      4      -0.3644      1.00000
      5       1.2475      0.92131
      6       3.2256     -0.00000
      7       3.9706     -0.00000
      8       4.6632     -0.00000
      9       6.0351     -0.00000
     10       7.4567      0.00000
     11       8.2847      0.00000
     12       8.9648      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.1287      1.00000
      2      -3.9108      1.00000
      3      -1.2639      1.00000
      4      -0.3644      1.00000
      5       1.2475      0.92131
      6       3.2256     -0.00000
      7       3.9706     -0.00000
      8       4.6632     -0.00000
      9       6.0351     -0.00000
     10       7.4567      0.00000
     11       8.2847      0.00000
     12       8.9648      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -6.1287      1.00000
      2      -3.9108      1.00000
      3      -1.2639      1.00000
      4      -0.3644      1.00000
      5       1.2475      0.92131
      6       3.2256     -0.00000
      7       3.9706     -0.00000
      8       4.6632     -0.00000
      9       6.0351     -0.00000
     10       7.4567      0.00000
     11       8.2847      0.00000
     12       8.9648      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1287      1.00000
      2      -3.9108      1.00000
      3      -1.2639      1.00000
      4      -0.3644      1.00000
      5       1.2475      0.92131
      6       3.2256     -0.00000
      7       3.9706     -0.00000
      8       4.6632     -0.00000
      9       6.0351     -0.00000
     10       7.4567      0.00000
     11       8.2847      0.00000
     12       8.9648      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.1287      1.00000
      2      -3.9108      1.00000
      3      -1.2639      1.00000
      4      -0.3644      1.00000
      5       1.2475      0.92131
      6       3.2256     -0.00000
      7       3.9706     -0.00000
      8       4.6632     -0.00000
      9       6.0351     -0.00000
     10       7.4567      0.00000
     11       8.2847      0.00000
     12       8.9648      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.9883      1.00000
      2      -1.9810      1.00000
      3      -1.8460      1.00000
      4      -0.4185      1.00000
      5       0.5332      1.00000
      6       0.5337      1.00000
      7       3.7431     -0.00000
      8       3.7450     -0.00000
      9       4.3171     -0.00000
     10       7.2742      0.00000
     11       7.2749      0.00000
     12       7.3717      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.110  13.845  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.845  23.631  -0.000  -0.004  -0.000  -0.000  -0.012  -0.000
 -0.000  -0.000   1.879   0.000   0.000   5.474   0.000   0.000
 -0.002  -0.004   0.000   1.880   0.000   0.000   5.476   0.000
 -0.000  -0.000   0.000   0.000   1.879   0.000   0.000   5.474
 -0.000  -0.000   5.474   0.000   0.000  15.800   0.000   0.000
 -0.007  -0.012   0.000   5.476   0.000   0.000  15.807   0.000
 -0.000  -0.000   0.000   0.000   5.474   0.000   0.000  15.800
 pseudopotential strength for first ion, spin component:           2
  8.110  13.845   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.845  23.631   0.000  -0.004   0.000   0.000  -0.012   0.000
  0.000   0.000   1.879   0.000   0.000   5.474   0.000   0.000
 -0.002  -0.004   0.000   1.880  -0.000   0.000   5.476  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.474
  0.000   0.000   5.474   0.000   0.000  15.800   0.000   0.000
 -0.007  -0.012   0.000   5.476  -0.000   0.000  15.807  -0.000
  0.000   0.000   0.000  -0.000   5.474   0.000  -0.000  15.800
 total augmentation occupancy for first ion, spin component:           1
118.274 -63.162   0.000   0.062   0.000  -0.000  -0.047  -0.000
-63.162  33.731  -0.000  -0.043  -0.000   0.000   0.027   0.000
  0.000  -0.000   2.127  -0.000  -0.000  -0.330   0.000   0.000
  0.062  -0.043  -0.000   1.727  -0.000   0.000  -0.266   0.000
  0.000  -0.000  -0.000  -0.000   2.127   0.000   0.000  -0.330
 -0.000   0.000  -0.330   0.000   0.000   0.051  -0.000  -0.000
 -0.047   0.027   0.000  -0.266   0.000  -0.000   0.041  -0.000
 -0.000   0.000   0.000   0.000  -0.330  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.018  -0.010  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.010   0.005   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time      8.6062: real time      8.6614
    FORNL :  cpu time      0.2422: real time      0.2452
    FORCOR:  cpu time      1.7786: real time      1.7873
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.797E-06 0.212E-05 0.122E+03   -.965E-13 -.600E-13 -.121E+03   -.898E-06 -.220E-05 -.163E+01
   0.397E-05 0.116E-04 -.843E-01   0.141E-12 0.919E-13 0.844E-01   -.439E-05 -.121E-04 0.359E-01
   -.164E-05 0.469E-05 -.122E+03   -.500E-13 -.324E-13 0.121E+03   0.177E-05 -.594E-05 0.163E+01
 -----------------------------------------------------------------------------------------------
   0.517E-05 0.205E-04 -.175E-01   -.554E-14 -.486E-15 0.000E+00   -.352E-05 -.203E-04 0.277E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000000      0.000000     -0.165644
      2.85746      1.64976      2.30378         0.000001      0.000001      0.031513
      0.00000      0.00000      4.61390        -0.000000     -0.000001      0.134131
 -----------------------------------------------------------------------------------
    total drift:                                0.000002     -0.000001      0.011105


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.15491398 eV

  energy  without entropy=       -8.15622498  energy(sigma->0) =       -8.15535098
 
 d Force =-0.5502466E-02[-0.920E-02,-0.181E-02]  d Energy =-0.5354151E-02-0.148E-03
 d Force =-0.7326918E+01[-0.737E+01,-0.729E+01]  d Ewald  =-0.7326946E+01 0.276E-04


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


    POTLOK:  cpu time      1.7848: real time      1.7943


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.916E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  12.0961
 eigenvalue spectrum of G is 12.0961


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


    WAVPRE:  cpu time      0.0046: real time     19.4107
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0106: real time      0.0106
    POTLOK:  cpu time      1.7768: real time      1.7867
    EDDIAG:  cpu time     15.2052: real time     15.3161
    CHARGE:  cpu time      0.0641: real time      0.0648
 writing wavefunctions
     LOOP+:  cpu time    319.6981: real time    353.1382


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


    POTLOK:  cpu time      0.5530: real time      0.5575
    SETDIJ:  cpu time      1.2300: real time      1.2349
    TRIAL :  cpu time     15.3562: real time     15.4703
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0648: real time      0.0654
    --------------------------------------------
      LOOP:  cpu time     17.2065: real time     17.3314

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1123627E+00  (-0.6024438E-01)
 number of electron       9.0000000 magnetization       0.0010765
 augmentation part       -0.0043659 magnetization      -0.0000025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.41468902
  -Hartree energ DENC   =      -327.73459382
  -exchange      EXHF   =        19.75347558
  -V(xc)+E(xc)   XCENC  =       -50.23645161
  PAW double counting   =     59493.64305488   -59433.06774699
  entropy T*S    EENTRO =        -0.00089924
  eigenvalues    EBANDS =       -30.04028110
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04254132 eV

  energy without entropy =       -8.04164208  energy(sigma->0) =       -8.04224158
  exchange ACFDT corr.  =        -0.00971098  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5535: real time      0.5576
    SETDIJ:  cpu time      1.2041: real time      1.2093
    TRIAL :  cpu time     15.5175: real time     15.6321
    CORREC:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0648: real time      0.0655
    --------------------------------------------
      LOOP:  cpu time     17.3413: real time     18.1365

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4730729E-01  (-0.4284254E-01)
 number of electron       9.0000000 magnetization       0.0011189
 augmentation part       -0.0042747 magnetization      -0.0000030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.41468902
  -Hartree energ DENC   =      -326.50982034
  -exchange      EXHF   =        19.73951885
  -V(xc)+E(xc)   XCENC  =       -50.24125715
  PAW double counting   =     59273.12018003   -59212.54492995
  entropy T*S    EENTRO =        -0.00127104
  eigenvalues    EBANDS =       -31.29322604
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.08984861 eV

  energy without entropy =       -8.08857757  energy(sigma->0) =       -8.08942493
  exchange ACFDT corr.  =        -0.00999136  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5529: real time      0.5571
    SETDIJ:  cpu time      1.2334: real time      1.2382
    TRIAL :  cpu time     15.5447: real time     15.6601
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0648: real time      0.0656
    --------------------------------------------
      LOOP:  cpu time     17.3972: real time     17.5224

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3125010E-01  (-0.2419203E-01)
 number of electron       9.0000000 magnetization       0.0011693
 augmentation part       -0.0041480 magnetization      -0.0000031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.41468902
  -Hartree energ DENC   =      -325.29340424
  -exchange      EXHF   =        19.72463135
  -V(xc)+E(xc)   XCENC  =       -50.24632873
  PAW double counting   =     59102.64844259   -59042.07337460
  entropy T*S    EENTRO =        -0.00155514
  eigenvalues    EBANDS =       -32.52037926
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.12109871 eV

  energy without entropy =       -8.11954357  energy(sigma->0) =       -8.12058033
  exchange ACFDT corr.  =        -0.01034426  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5528: real time      0.5569
    SETDIJ:  cpu time      1.2282: real time      1.2332
    TRIAL :  cpu time     15.5520: real time     15.6672
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0644: real time      0.0651
    --------------------------------------------
      LOOP:  cpu time     17.3990: real time     17.5240

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1840367E-01  (-0.1418268E-01)
 number of electron       9.0000000 magnetization       0.0012228
 augmentation part       -0.0040078 magnetization      -0.0000030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.41468902
  -Hartree energ DENC   =      -324.73700230
  -exchange      EXHF   =        19.71600616
  -V(xc)+E(xc)   XCENC  =       -50.24930978
  PAW double counting   =     59109.68121177   -59049.10655426
  entropy T*S    EENTRO =        -0.00170010
  eigenvalues    EBANDS =       -33.08288407
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.13950237 eV

  energy without entropy =       -8.13780227  energy(sigma->0) =       -8.13893567
  exchange ACFDT corr.  =        -0.01064436  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5532: real time      0.5574
    SETDIJ:  cpu time      1.2271: real time      1.2320
    TRIAL :  cpu time     15.5504: real time     15.6672
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0651: real time      0.0657
    --------------------------------------------
      LOOP:  cpu time     17.3972: real time     17.5237

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1026660E-01  (-0.6568750E-02)
 number of electron       9.0000000 magnetization       0.0012771
 augmentation part       -0.0038666 magnetization      -0.0000029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.41468902
  -Hartree energ DENC   =      -324.81970226
  -exchange      EXHF   =        19.71418717
  -V(xc)+E(xc)   XCENC  =       -50.25002728
  PAW double counting   =     59285.84214145   -59225.26816199
  entropy T*S    EENTRO =        -0.00173871
  eigenvalues    EBANDS =       -33.00709119
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14976897 eV

  energy without entropy =       -8.14803026  energy(sigma->0) =       -8.14918940
  exchange ACFDT corr.  =        -0.01083138  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5536: real time      0.5582
    SETDIJ:  cpu time      1.2262: real time      1.2312
    TRIAL :  cpu time     15.5402: real time     15.6549
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0648: real time      0.0655
    --------------------------------------------
      LOOP:  cpu time     17.3863: real time     17.5112

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4725979E-02  (-0.3426728E-02)
 number of electron       9.0000000 magnetization       0.0013330
 augmentation part       -0.0037270 magnetization      -0.0000029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.41468902
  -Hartree energ DENC   =      -325.16979451
  -exchange      EXHF   =        19.71615723
  -V(xc)+E(xc)   XCENC  =       -50.24946679
  PAW double counting   =     59568.83185230   -59508.25844713
  entropy T*S    EENTRO =        -0.00174661
  eigenvalues    EBANDS =       -32.66364256
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15449495 eV

  energy without entropy =       -8.15274834  energy(sigma->0) =       -8.15391274
  exchange ACFDT corr.  =        -0.01091625  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5538: real time      0.5579
    SETDIJ:  cpu time      1.2231: real time      1.2284
    TRIAL :  cpu time     15.5226: real time     15.6366
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0651: real time      0.0657
    --------------------------------------------
      LOOP:  cpu time     17.3662: real time     17.4903

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2553757E-02  (-0.1826689E-02)
 number of electron       9.0000000 magnetization       0.0013913
 augmentation part       -0.0035914 magnetization      -0.0000029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.41468902
  -Hartree energ DENC   =      -325.45603164
  -exchange      EXHF   =        19.71871715
  -V(xc)+E(xc)   XCENC  =       -50.24864592
  PAW double counting   =     59895.85809935   -59835.28511555
  entropy T*S    EENTRO =        -0.00177492
  eigenvalues    EBANDS =       -32.38291073
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15704870 eV

  energy without entropy =       -8.15527378  energy(sigma->0) =       -8.15645706
  exchange ACFDT corr.  =        -0.01095815  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5539: real time      0.5580
    SETDIJ:  cpu time      1.2264: real time      1.2313
    TRIAL :  cpu time     15.5252: real time     15.6393
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0649: real time      0.0655
    --------------------------------------------
      LOOP:  cpu time     17.3718: real time     17.4956

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1372267E-02  (-0.1063227E-02)
 number of electron       9.0000000 magnetization       0.0014534
 augmentation part       -0.0034648 magnetization      -0.0000031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.41468902
  -Hartree energ DENC   =      -325.56119261
  -exchange      EXHF   =        19.72019138
  -V(xc)+E(xc)   XCENC  =       -50.24814611
  PAW double counting   =     60219.72630566   -60159.15353407
  entropy T*S    EENTRO =        -0.00183032
  eigenvalues    EBANDS =       -32.28085554
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15842097 eV

  energy without entropy =       -8.15659065  energy(sigma->0) =       -8.15781087
  exchange ACFDT corr.  =        -0.01100549  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5544: real time      0.5585
    SETDIJ:  cpu time      1.2285: real time      1.2338
    TRIAL :  cpu time     15.5324: real time     15.6477
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0649: real time      0.0656
    --------------------------------------------
      LOOP:  cpu time     17.3815: real time     17.5070

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8744674E-03  (-0.7273757E-03)
 number of electron       9.0000000 magnetization       0.0015192
 augmentation part       -0.0033509 magnetization      -0.0000032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.41468902
  -Hartree energ DENC   =      -325.52773650
  -exchange      EXHF   =        19.72036663
  -V(xc)+E(xc)   XCENC  =       -50.24807340
  PAW double counting   =     60514.41544793   -60453.84270584
  entropy T*S    EENTRO =        -0.00189668
  eigenvalues    EBANDS =       -32.31534918
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15929544 eV

  energy without entropy =       -8.15739876  energy(sigma->0) =       -8.15866321
  exchange ACFDT corr.  =        -0.01107060  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5536: real time      0.5578
    SETDIJ:  cpu time      1.2287: real time      1.2335
    TRIAL :  cpu time     15.5620: real time     15.6768
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0648: real time      0.0654
    --------------------------------------------
      LOOP:  cpu time     17.4107: real time     17.5351

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5849146E-03  (-0.3875171E-03)
 number of electron       9.0000000 magnetization       0.0015884
 augmentation part       -0.0032499 magnetization      -0.0000034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.41468902
  -Hartree energ DENC   =      -325.44912190
  -exchange      EXHF   =        19.71982368
  -V(xc)+E(xc)   XCENC  =       -50.24824973
  PAW double counting   =     60771.67949115   -60711.10670008
  entropy T*S    EENTRO =        -0.00195805
  eigenvalues    EBANDS =       -32.39381203
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.15988035 eV

  energy without entropy =       -8.15792230  energy(sigma->0) =       -8.15922767
  exchange ACFDT corr.  =        -0.01114403  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5527: real time      0.5567
    SETDIJ:  cpu time      1.2299: real time      1.2353
    TRIAL :  cpu time     15.5228: real time     15.6376
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0649: real time      0.0656
    --------------------------------------------
      LOOP:  cpu time     17.3718: real time     17.4966

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3016756E-03  (-0.2031904E-03)
 number of electron       9.0000000 magnetization       0.0016604
 augmentation part       -0.0031611 magnetization      -0.0000036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.41468902
  -Hartree energ DENC   =      -325.39314761
  -exchange      EXHF   =        19.71920310
  -V(xc)+E(xc)   XCENC  =       -50.24846196
  PAW double counting   =     60995.18490893   -60934.61213883
  entropy T*S    EENTRO =        -0.00200778
  eigenvalues    EBANDS =       -32.44917284
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.16018203 eV

  energy without entropy =       -8.15817425  energy(sigma->0) =       -8.15951277
  exchange ACFDT corr.  =        -0.01121350  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.5535: real time      0.5577
    SETDIJ:  cpu time      1.2281: real time      1.2330
    TRIAL :  cpu time     15.3503: real time     15.4656
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0651: real time      0.0658
    --------------------------------------------
      LOOP:  cpu time     17.1985: real time     17.3235

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1648813E-03  (-0.1193516E-03)
 number of electron       9.0000000 magnetization       0.0017356
 augmentation part       -0.0030824 magnetization      -0.0000038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.41468902
  -Hartree energ DENC   =      -325.37827789
  -exchange      EXHF   =        19.71880706
  -V(xc)+E(xc)   XCENC  =       -50.24860805
  PAW double counting   =     61190.83446436   -61130.26163205
  entropy T*S    EENTRO =        -0.00204698
  eigenvalues    EBANDS =       -32.46367779
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.16034691 eV

  energy without entropy =       -8.15829993  energy(sigma->0) =       -8.15966458
  exchange ACFDT corr.  =        -0.01127274  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time      0.5539: real time      0.5581
    SETDIJ:  cpu time      1.2314: real time      1.2367
    TRIAL :  cpu time     15.3181: real time     15.4310
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0646: real time      0.0653
    --------------------------------------------
      LOOP:  cpu time     17.1695: real time     17.2925

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9342615E-04  (-0.5733781E-04)
 number of electron       9.0000000 magnetization       0.0018141
 augmentation part       -0.0030137 magnetization      -0.0000040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.41468902
  -Hartree energ DENC   =      -325.38961205
  -exchange      EXHF   =        19.71863740
  -V(xc)+E(xc)   XCENC  =       -50.24868358
  PAW double counting   =     61365.20290456   -61304.63010224
  entropy T*S    EENTRO =        -0.00207929
  eigenvalues    EBANDS =       -32.45212268
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.16044034 eV

  energy without entropy =       -8.15836105  energy(sigma->0) =       -8.15974724
  exchange ACFDT corr.  =        -0.01132154  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  14)  ---------------------------------------


    POTLOK:  cpu time      0.5537: real time      0.5578
    SETDIJ:  cpu time      1.2270: real time      1.2321
    TRIAL :  cpu time     15.3280: real time     15.4421
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0651: real time      0.0658
    --------------------------------------------
      LOOP:  cpu time     17.1751: real time     17.2992

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4440211E-04  (-0.3066467E-04)
 number of electron       9.0000000 magnetization       0.0018962
 augmentation part       -0.0029554 magnetization      -0.0000042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.41468902
  -Hartree energ DENC   =      -325.40509633
  -exchange      EXHF   =        19.71858424
  -V(xc)+E(xc)   XCENC  =       -50.24872210
  PAW double counting   =     61518.99227137   -61458.41957156
  entropy T*S    EENTRO =        -0.00210778
  eigenvalues    EBANDS =       -32.43645630
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.16048474 eV

  energy without entropy =       -8.15837696  energy(sigma->0) =       -8.15978214
  exchange ACFDT corr.  =        -0.01136235  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  15)  ---------------------------------------


    POTLOK:  cpu time      0.5535: real time      0.5576
    SETDIJ:  cpu time      1.2286: real time      1.2340
    TRIAL :  cpu time     15.3467: real time     15.4607
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0647: real time      0.0653
    --------------------------------------------
      LOOP:  cpu time     17.1949: real time     17.3191

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2544623E-04  (-0.1982851E-04)
 number of electron       9.0000000 magnetization       0.0019817
 augmentation part       -0.0029058 magnetization      -0.0000045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.41468902
  -Hartree energ DENC   =      -325.41227166
  -exchange      EXHF   =        19.71854414
  -V(xc)+E(xc)   XCENC  =       -50.24875221
  PAW double counting   =     61651.06385984   -61590.49122722
  entropy T*S    EENTRO =        -0.00213331
  eigenvalues    EBANDS =       -32.42914054
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.16051018 eV

  energy without entropy =       -8.15837688  energy(sigma->0) =       -8.15979908
  exchange ACFDT corr.  =        -0.01139751  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  16)  ---------------------------------------


    POTLOK:  cpu time      0.5532: real time      0.5578
    SETDIJ:  cpu time      1.2292: real time      1.2341
    TRIAL :  cpu time     15.3633: real time     15.4764
    CORREC:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0650: real time      0.0656
    --------------------------------------------
      LOOP:  cpu time     17.2121: real time     19.3831

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1653028E-04  (-0.1273677E-04)
 number of electron       9.0000000 magnetization       0.0020711
 augmentation part       -0.0028624 magnetization      -0.0000048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.41468902
  -Hartree energ DENC   =      -325.41053658
  -exchange      EXHF   =        19.71847242
  -V(xc)+E(xc)   XCENC  =       -50.24878798
  PAW double counting   =     61764.18628074   -61703.61373358
  entropy T*S    EENTRO =        -0.00215565
  eigenvalues    EBANDS =       -32.43067367
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.16052672 eV

  energy without entropy =       -8.15837106  energy(sigma->0) =       -8.15980816
  exchange ACFDT corr.  =        -0.01142808  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  17)  ---------------------------------------


    POTLOK:  cpu time      0.5532: real time      0.5573
    SETDIJ:  cpu time      1.2271: real time      1.2320
    TRIAL :  cpu time     15.2931: real time     15.4065
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0649: real time      0.0656
    --------------------------------------------
      LOOP:  cpu time     17.1398: real time     17.2629

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1092727E-04  (-0.9229779E-05)
 number of electron       9.0000000 magnetization       0.0021646
 augmentation part       -0.0028235 magnetization      -0.0000051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.41468902
  -Hartree energ DENC   =      -325.40489380
  -exchange      EXHF   =        19.71837607
  -V(xc)+E(xc)   XCENC  =       -50.24882671
  PAW double counting   =     61862.63495791   -61802.06244752
  entropy T*S    EENTRO =        -0.00217455
  eigenvalues    EBANDS =       -32.43613318
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.16053764 eV

  energy without entropy =       -8.15836309  energy(sigma->0) =       -8.15981279
  exchange ACFDT corr.  =        -0.01145440  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  18)  ---------------------------------------


    POTLOK:  cpu time      0.5534: real time      0.5576
    SETDIJ:  cpu time      1.2321: real time      1.2371
    TRIAL :  cpu time     15.3777: real time     15.4933
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     15.2054: real time     15.3174
    CHARGE:  cpu time      0.0648: real time      0.0655
    --------------------------------------------
      LOOP:  cpu time     32.4349: real time     32.6724

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8023591E-05  (-0.6678607E-05)
 number of electron       9.0000000 magnetization       0.0022621
 augmentation part       -0.0027889 magnetization      -0.0000054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       158.41468902
  -Hartree energ DENC   =      -325.40023252
  -exchange      EXHF   =        19.71821469
  -V(xc)+E(xc)   XCENC  =       -50.24886028
  PAW double counting   =     61949.51532802   -61888.94288058
  entropy T*S    EENTRO =        -0.00219019
  eigenvalues    EBANDS =       -32.44059425
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.16054567 eV

  energy without entropy =       -8.15835548  energy(sigma->0) =       -8.15981560
  exchange ACFDT corr.  =        -0.01147674  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8332


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.0728       2 -71.4259       3 -71.0741
 
 
 
 E-fermi :   1.4283     XC(G=0):  -4.3927     alpha+bet : -7.1006

 Fermi energy:         1.4282821227

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8627      1.00000
      2      -9.6918      1.00000
      3      -6.4891      1.00000
      4      -2.3332      1.00000
      5       2.3931     -0.00000
      6       4.8788     -0.00000
      7       5.2297     -0.00000
      8       9.1310      0.00000
      9       9.4182      0.00000
     10      14.9262      0.00000
     11      14.9263      0.00000
     12      15.0445      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0273      1.00000
      2      -8.8559      1.00000
      3      -5.6371      1.00000
      4      -1.5022      1.00000
      5       3.0981     -0.00000
      6       5.5507     -0.00000
      7       5.9013     -0.00000
      8       8.4620      0.00000
      9       9.8183      0.00000
     10       9.9878      0.00000
     11      10.4515      0.00000
     12      11.8260      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0273      1.00000
      2      -8.8559      1.00000
      3      -5.6371      1.00000
      4      -1.5022      1.00000
      5       3.0981     -0.00000
      6       5.5507     -0.00000
      7       5.9013     -0.00000
      8       8.4620      0.00000
      9       9.8183      0.00000
     10       9.9878      0.00000
     11      10.4515      0.00000
     12      11.8260      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0273      1.00000
      2      -8.8559      1.00000
      3      -5.6371      1.00000
      4      -1.5022      1.00000
      5       3.0981     -0.00000
      6       5.5507     -0.00000
      7       5.9013     -0.00000
      8       8.4620      0.00000
      9       9.8183      0.00000
     10       9.9878      0.00000
     11      10.4515      0.00000
     12      11.8260      0.00000

 k-point     5 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5128      1.00000
      2      -6.3407      1.00000
      3      -3.0858      1.00000
      4       0.7713      1.00002
      5       1.8491     -0.00543
      6       3.6920     -0.00000
      7       5.3606     -0.00000
      8       6.6317     -0.00000
      9       7.7190      0.00000
     10       7.9718      0.00000
     11       9.8765      0.00000
     12      10.0658      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.5128      1.00000
      2      -6.3407      1.00000
      3      -3.0858      1.00000
      4       0.7713      1.00002
      5       1.8491     -0.00543
      6       3.6920     -0.00000
      7       5.3606     -0.00000
      8       6.6317     -0.00000
      9       7.7190      0.00000
     10       7.9718      0.00000
     11       9.8765      0.00000
     12      10.0658      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.5128      1.00000
      2      -6.3407      1.00000
      3      -3.0858      1.00000
      4       0.7713      1.00002
      5       1.8491     -0.00543
      6       3.6920     -0.00000
      7       5.3606     -0.00000
      8       6.6317     -0.00000
      9       7.7190      0.00000
     10       7.9718      0.00000
     11       9.8765      0.00000
     12      10.0658      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3342      1.00000
      2      -4.2584      1.00000
      3      -2.4463      1.00000
      4      -1.8293      1.00000
      5       1.0024      1.00527
      6       1.5825      0.01358
      7       5.0066     -0.00000
      8       5.0770     -0.00000
      9       8.7013      0.00000
     10       8.7990      0.00000
     11       9.2189      0.00000
     12      10.9688      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3342      1.00000
      2      -4.2584      1.00000
      3      -2.4463      1.00000
      4      -1.8293      1.00000
      5       1.0024      1.00527
      6       1.5825      0.01359
      7       5.0066     -0.00000
      8       5.0770     -0.00000
      9       8.7014      0.00000
     10       8.7990      0.00000
     11       9.2189      0.00000
     12      10.9688      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3342      1.00000
      2      -4.2584      1.00000
      3      -2.4463      1.00000
      4      -1.8293      1.00000
      5       1.0024      1.00527
      6       1.5825      0.01358
      7       5.0066     -0.00000
      8       5.0770     -0.00000
      9       8.7013      0.00000
     10       8.7990      0.00000
     11       9.2189      0.00000
     12      10.9688      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3539      1.00000
      2      -7.1815      1.00000
      3      -3.9311      1.00000
      4       0.1520      1.00000
      5       4.3142     -0.00000
      6       5.3649     -0.00000
      7       5.8171     -0.00000
      8       7.0157      0.00000
      9       7.1822      0.00000
     10       7.3535      0.00000
     11       7.8477      0.00000
     12      10.3535      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.3539      1.00000
      2      -7.1815      1.00000
      3      -3.9311      1.00000
      4       0.1520      1.00000
      5       4.3142     -0.00000
      6       5.3649     -0.00000
      7       5.8171     -0.00000
      8       7.0157      0.00000
      9       7.1822      0.00000
     10       7.3535      0.00000
     11       7.8477      0.00000
     12      10.3518      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3539      1.00000
      2      -7.1815      1.00000
      3      -3.9311      1.00000
      4       0.1520      1.00000
      5       4.3142     -0.00000
      6       5.3649     -0.00000
      7       5.8171     -0.00000
      8       7.0157      0.00000
      9       7.1822      0.00000
     10       7.3535      0.00000
     11       7.8477      0.00000
     12      10.3533      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9900      1.00000
      2      -3.8388      1.00000
      3      -1.1609      1.00000
      4      -0.3736      1.00000
      5       1.3073      0.91805
      6       3.2657     -0.00000
      7       4.0023     -0.00000
      8       4.6444     -0.00000
      9       6.0834     -0.00000
     10       7.3750      0.00000
     11       8.2513      0.00000
     12       8.8981      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9900      1.00000
      2      -3.8388      1.00000
      3      -1.1609      1.00000
      4      -0.3736      1.00000
      5       1.3072      0.91806
      6       3.2657     -0.00000
      7       4.0023     -0.00000
      8       4.6444     -0.00000
      9       6.0834     -0.00000
     10       7.3750      0.00000
     11       8.2513      0.00000
     12       8.8981      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9900      1.00000
      2      -3.8388      1.00000
      3      -1.1609      1.00000
      4      -0.3736      1.00000
      5       1.3073      0.91804
      6       3.2657     -0.00000
      7       4.0023     -0.00000
      8       4.6444     -0.00000
      9       6.0834     -0.00000
     10       7.3750      0.00000
     11       8.2513      0.00000
     12       8.8981      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9900      1.00000
      2      -3.8388      1.00000
      3      -1.1609      1.00000
      4      -0.3736      1.00000
      5       1.3073      0.91805
      6       3.2657     -0.00000
      7       4.0023     -0.00000
      8       4.6444     -0.00000
      9       6.0834     -0.00000
     10       7.3750      0.00000
     11       8.2513      0.00000
     12       8.8981      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9900      1.00000
      2      -3.8388      1.00000
      3      -1.1609      1.00000
      4      -0.3736      1.00000
      5       1.3073      0.91805
      6       3.2657     -0.00000
      7       4.0023     -0.00000
      8       4.6444     -0.00000
      9       6.0834     -0.00000
     10       7.3750      0.00000
     11       8.2513      0.00000
     12       8.8981      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9900      1.00000
      2      -3.8388      1.00000
      3      -1.1609      1.00000
      4      -0.3736      1.00000
      5       1.3072      0.91806
      6       3.2657     -0.00000
      7       4.0023     -0.00000
      8       4.6444     -0.00000
      9       6.0834     -0.00000
     10       7.3750      0.00000
     11       8.2513      0.00000
     12       8.8981      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.8451      1.00000
      2      -1.8436      1.00000
      3      -1.7090      1.00000
      4      -0.3230      1.00000
      5       0.5879      1.00000
      6       0.5891      1.00000
      7       3.6906     -0.00000
      8       3.6929     -0.00000
      9       4.2357     -0.00000
     10       7.2546      0.00000
     11       7.2556      0.00000
     12       7.3258      0.00000
 Fermi energy:         1.4282821227

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8614      1.00000
      2      -9.6895      1.00000
      3      -6.4879      1.00000
      4      -2.3322      1.00000
      5       2.3937     -0.00000
      6       4.8790     -0.00000
      7       5.2300     -0.00000
      8       9.1315      0.00000
      9       9.4184      0.00000
     10      14.9270      0.00000
     11      14.9273      0.00000
     12      15.0451      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0260      1.00000
      2      -8.8536      1.00000
      3      -5.6359      1.00000
      4      -1.5012      1.00000
      5       3.0987     -0.00000
      6       5.5510     -0.00000
      7       5.9016     -0.00000
      8       8.4630      0.00000
      9       9.8189      0.00000
     10       9.9886      0.00000
     11      10.4530      0.00000
     12      11.8269      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0260      1.00000
      2      -8.8536      1.00000
      3      -5.6359      1.00000
      4      -1.5012      1.00000
      5       3.0987     -0.00000
      6       5.5510     -0.00000
      7       5.9016     -0.00000
      8       8.4630      0.00000
      9       9.8189      0.00000
     10       9.9886      0.00000
     11      10.4530      0.00000
     12      11.8269      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0260      1.00000
      2      -8.8536      1.00000
      3      -5.6359      1.00000
      4      -1.5012      1.00000
      5       3.0987     -0.00000
      6       5.5510     -0.00000
      7       5.9016     -0.00000
      8       8.4630      0.00000
      9       9.8189      0.00000
     10       9.9886      0.00000
     11      10.4530      0.00000
     12      11.8269      0.00000

 k-point     5 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5114      1.00000
      2      -6.3379      1.00000
      3      -3.0844      1.00000
      4       0.7722      1.00002
      5       1.8507     -0.00531
      6       3.6951     -0.00000
      7       5.3613     -0.00000
      8       6.6330     -0.00000
      9       7.7194      0.00000
     10       7.9721      0.00000
     11       9.8774      0.00000
     12      10.0667      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.5114      1.00000
      2      -6.3379      1.00000
      3      -3.0844      1.00000
      4       0.7722      1.00002
      5       1.8507     -0.00531
      6       3.6951     -0.00000
      7       5.3613     -0.00000
      8       6.6330     -0.00000
      9       7.7194      0.00000
     10       7.9721      0.00000
     11       9.8774      0.00000
     12      10.0667      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.5114      1.00000
      2      -6.3379      1.00000
      3      -3.0844      1.00000
      4       0.7722      1.00002
      5       1.8507     -0.00532
      6       3.6951     -0.00000
      7       5.3613     -0.00000
      8       6.6330     -0.00000
      9       7.7194      0.00000
     10       7.9721      0.00000
     11       9.8774      0.00000
     12      10.0667      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3330      1.00000
      2      -4.2565      1.00000
      3      -2.4429      1.00000
      4      -1.8262      1.00000
      5       1.0042      1.00540
      6       1.5842      0.01184
      7       5.0076     -0.00000
      8       5.0782     -0.00000
      9       8.7020      0.00000
     10       8.7997      0.00000
     11       9.2199      0.00000
     12      10.9708      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3330      1.00000
      2      -4.2565      1.00000
      3      -2.4429      1.00000
      4      -1.8262      1.00000
      5       1.0042      1.00540
      6       1.5842      0.01184
      7       5.0076     -0.00000
      8       5.0782     -0.00000
      9       8.7020      0.00000
     10       8.7997      0.00000
     11       9.2199      0.00000
     12      10.9708      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3330      1.00000
      2      -4.2565      1.00000
      3      -2.4429      1.00000
      4      -1.8262      1.00000
      5       1.0042      1.00540
      6       1.5842      0.01185
      7       5.0076     -0.00000
      8       5.0782     -0.00000
      9       8.7020      0.00000
     10       8.7997      0.00000
     11       9.2199      0.00000
     12      10.9708      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3525      1.00000
      2      -7.1789      1.00000
      3      -3.9298      1.00000
      4       0.1530      1.00000
      5       4.3151     -0.00000
      6       5.3658     -0.00000
      7       5.8185     -0.00000
      8       7.0170      0.00000
      9       7.1839      0.00000
     10       7.3539      0.00000
     11       7.8499      0.00000
     12      10.3016      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.3525      1.00000
      2      -7.1789      1.00000
      3      -3.9298      1.00000
      4       0.1530      1.00000
      5       4.3151     -0.00000
      6       5.3658     -0.00000
      7       5.8185     -0.00000
      8       7.0170      0.00000
      9       7.1839      0.00000
     10       7.3539      0.00000
     11       7.8499      0.00000
     12      10.2764      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3525      1.00000
      2      -7.1789      1.00000
      3      -3.9298      1.00000
      4       0.1530      1.00000
      5       4.3151     -0.00000
      6       5.3658     -0.00000
      7       5.8185     -0.00000
      8       7.0170      0.00000
      9       7.1839      0.00000
     10       7.3539      0.00000
     11       7.8499      0.00000
     12      10.3472      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9885      1.00000
      2      -3.8357      1.00000
      3      -1.1595      1.00000
      4      -0.3721      1.00000
      5       1.3108      0.91161
      6       3.2669     -0.00000
      7       4.0036     -0.00000
      8       4.6460     -0.00000
      9       6.0859     -0.00000
     10       7.3759      0.00000
     11       8.2522      0.00000
     12       8.8992      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9885      1.00000
      2      -3.8357      1.00000
      3      -1.1595      1.00000
      4      -0.3721      1.00000
      5       1.3108      0.91160
      6       3.2669     -0.00000
      7       4.0036     -0.00000
      8       4.6460     -0.00000
      9       6.0859     -0.00000
     10       7.3759      0.00000
     11       8.2522      0.00000
     12       8.8992      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9885      1.00000
      2      -3.8357      1.00000
      3      -1.1595      1.00000
      4      -0.3721      1.00000
      5       1.3108      0.91162
      6       3.2669     -0.00000
      7       4.0036     -0.00000
      8       4.6460     -0.00000
      9       6.0859     -0.00000
     10       7.3759      0.00000
     11       8.2522      0.00000
     12       8.8992      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9885      1.00000
      2      -3.8357      1.00000
      3      -1.1595      1.00000
      4      -0.3721      1.00000
      5       1.3108      0.91161
      6       3.2669     -0.00000
      7       4.0036     -0.00000
      8       4.6460     -0.00000
      9       6.0859     -0.00000
     10       7.3759      0.00000
     11       8.2522      0.00000
     12       8.8992      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9885      1.00000
      2      -3.8357      1.00000
      3      -1.1595      1.00000
      4      -0.3721      1.00000
      5       1.3108      0.91162
      6       3.2669     -0.00000
      7       4.0036     -0.00000
      8       4.6460     -0.00000
      9       6.0859     -0.00000
     10       7.3759      0.00000
     11       8.2522      0.00000
     12       8.8992      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9885      1.00000
      2      -3.8357      1.00000
      3      -1.1595      1.00000
      4      -0.3721      1.00000
      5       1.3108      0.91160
      6       3.2669     -0.00000
      7       4.0036     -0.00000
      8       4.6460     -0.00000
      9       6.0859     -0.00000
     10       7.3759      0.00000
     11       8.2522      0.00000
     12       8.8992      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.8441      1.00000
      2      -1.8425      1.00000
      3      -1.7067      1.00000
      4      -0.3193      1.00000
      5       0.5908      1.00000
      6       0.5920      1.00000
      7       3.6924     -0.00000
      8       3.6947     -0.00000
      9       4.2370     -0.00000
     10       7.2557      0.00000
     11       7.2566      0.00000
     12       7.3269      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.109  13.843   0.000  -0.002   0.000  -0.000  -0.007   0.000
 13.843  23.628   0.000  -0.004   0.000  -0.000  -0.012   0.000
  0.000   0.000   1.879  -0.000   0.000   5.473  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.475  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.473
 -0.000  -0.000   5.473  -0.000   0.000  15.797  -0.000   0.000
 -0.007  -0.012  -0.000   5.475  -0.000  -0.000  15.805  -0.000
  0.000   0.000   0.000  -0.000   5.473   0.000  -0.000  15.797
 pseudopotential strength for first ion, spin component:           2
  8.109  13.843   0.000  -0.002  -0.000   0.000  -0.007  -0.000
 13.843  23.628   0.000  -0.004  -0.000   0.000  -0.012  -0.000
  0.000   0.000   1.879  -0.000   0.000   5.473  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.475  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.473
  0.000   0.000   5.473  -0.000   0.000  15.797  -0.000   0.000
 -0.007  -0.012  -0.000   5.475  -0.000  -0.000  15.805  -0.000
 -0.000  -0.000   0.000  -0.000   5.473   0.000  -0.000  15.797
 total augmentation occupancy for first ion, spin component:           1
118.151 -63.090  -0.000  -0.058  -0.000   0.000  -0.028   0.000
-63.090  33.689   0.000   0.022   0.000  -0.000   0.016  -0.000
 -0.000   0.000   2.120  -0.000  -0.000  -0.329   0.000   0.000
 -0.058   0.022  -0.000   1.667   0.000   0.000  -0.257  -0.000
 -0.000   0.000  -0.000   0.000   2.120   0.000  -0.000  -0.329
  0.000  -0.000  -0.329   0.000   0.000   0.051  -0.000  -0.000
 -0.028   0.016   0.000  -0.257  -0.000  -0.000   0.040   0.000
  0.000  -0.000   0.000  -0.000  -0.329  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.044  -0.023   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.023   0.012  -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   0.001  -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


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time      8.6455: real time      8.7014
    FORNL :  cpu time      0.2408: real time      0.2438
    FORCOR:  cpu time      1.7796: real time      1.7886
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.111E-05 0.981E-06 0.120E+03   -.874E-13 -.513E-13 -.119E+03   0.102E-05 -.126E-05 -.138E+01
   -.507E-05 -.752E-05 -.277E-01   0.125E-12 0.771E-13 0.288E-01   0.503E-05 0.665E-05 0.447E-02
   -.106E-05 -.116E-04 -.120E+03   -.431E-13 -.263E-13 0.119E+03   0.162E-05 0.134E-04 0.135E+01
 -----------------------------------------------------------------------------------------------
   -.925E-05 -.200E-04 0.144E-01   -.554E-14 -.486E-15 -.142E-13   0.766E-05 0.188E-04 -.242E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000000     -0.000000     -0.014588
      2.85746      1.64976      2.34318         0.000000     -0.000001      0.008881
      0.00000      0.00000      4.68849         0.000000      0.000001      0.005707
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000000     -0.010806


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.16054567 eV

  energy  without entropy=       -8.15835548  energy(sigma->0) =       -8.15981560
 
 d Force = 0.6010713E-02[ 0.776E-03, 0.112E-01]  d Energy = 0.5631682E-02 0.379E-03
 d Force = 0.8937632E+01[ 0.888E+01, 0.900E+01]  d Ewald  = 0.8937682E+01-0.500E-04


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


    POTLOK:  cpu time      1.7848: real time      1.7939


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.538E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  12.7630
 eigenvalue spectrum of G is 12.7630


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


    WAVPRE:  cpu time      0.0046: real time      5.7310
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0106: real time      0.0107
    POTLOK:  cpu time      1.7853: real time      1.7947
    EDDIAG:  cpu time     15.2484: real time     15.3605
    CHARGE:  cpu time      0.0645: real time      0.0651
 writing wavefunctions
     LOOP+:  cpu time    356.2915: real time    368.6511


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


    POTLOK:  cpu time      0.5527: real time      0.5573
    SETDIJ:  cpu time      1.2289: real time      1.2338
    TRIAL :  cpu time     15.5286: real time     15.6433
    CORREC:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0648: real time      0.0655
    --------------------------------------------
      LOOP:  cpu time     17.3777: real time     17.5031

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3436957E-03  (-0.2006010E-03)
 number of electron       9.0000000 magnetization       0.0030089
 augmentation part       -0.0028111 magnetization      -0.0000070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       157.93519031
  -Hartree energ DENC   =      -325.08620808
  -exchange      EXHF   =        19.71460055
  -V(xc)+E(xc)   XCENC  =       -50.24997118
  PAW double counting   =     62021.79386508   -61961.22115332
  entropy T*S    EENTRO =        -0.00262678
  eigenvalues    EBANDS =       -32.26982072
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.16019395 eV

  energy without entropy =       -8.15756717  energy(sigma->0) =       -8.15931835
  exchange ACFDT corr.  =        -0.01193947  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5533: real time      0.5574
    SETDIJ:  cpu time      1.2252: real time      1.2305
    TRIAL :  cpu time     15.5361: real time     15.6513
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0648: real time      0.0655
    --------------------------------------------
      LOOP:  cpu time     17.3809: real time     17.5062

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1583082E-03  (-0.1521162E-03)
 number of electron       9.0000000 magnetization       0.0031193
 augmentation part       -0.0027928 magnetization      -0.0000073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       157.93519031
  -Hartree energ DENC   =      -325.01060619
  -exchange      EXHF   =        19.71376119
  -V(xc)+E(xc)   XCENC  =       -50.25024416
  PAW double counting   =     62045.86996305   -61985.29724793
  entropy T*S    EENTRO =        -0.00266737
  eigenvalues    EBANDS =       -32.34443797
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.16035225 eV

  energy without entropy =       -8.15768489  energy(sigma->0) =       -8.15946313
  exchange ACFDT corr.  =        -0.01197491  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5533: real time      0.5574
    SETDIJ:  cpu time      1.2257: real time      1.2306
    TRIAL :  cpu time     15.5420: real time     15.6576
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0649: real time      0.0657
    --------------------------------------------
      LOOP:  cpu time     17.3874: real time     17.5127

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1122086E-03  (-0.8997501E-04)
 number of electron       9.0000000 magnetization       0.0032523
 augmentation part       -0.0027701 magnetization      -0.0000077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       157.93519031
  -Hartree energ DENC   =      -324.93586166
  -exchange      EXHF   =        19.71285801
  -V(xc)+E(xc)   XCENC  =       -50.25053725
  PAW double counting   =     62086.70595668   -62026.13330760
  entropy T*S    EENTRO =        -0.00269954
  eigenvalues    EBANDS =       -32.41799181
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.16046446 eV

  energy without entropy =       -8.15776492  energy(sigma->0) =       -8.15956462
  exchange ACFDT corr.  =        -0.01201899  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5535: real time      0.5577
    SETDIJ:  cpu time      1.2269: real time      1.2321
    TRIAL :  cpu time     15.5644: real time     15.6797
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0649: real time      0.0656
    --------------------------------------------
      LOOP:  cpu time     17.4111: real time     17.5364

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6841288E-04  (-0.5253838E-04)
 number of electron       9.0000000 magnetization       0.0034004
 augmentation part       -0.0027448 magnetization      -0.0000079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       157.93519031
  -Hartree energ DENC   =      -324.90272008
  -exchange      EXHF   =        19.71232496
  -V(xc)+E(xc)   XCENC  =       -50.25071466
  PAW double counting   =     62138.48688306   -62077.91424199
  entropy T*S    EENTRO =        -0.00272055
  eigenvalues    EBANDS =       -32.45045115
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.16053288 eV

  energy without entropy =       -8.15781232  energy(sigma->0) =       -8.15962603
  exchange ACFDT corr.  =        -0.01205662  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5531: real time      0.5575
    SETDIJ:  cpu time      1.2264: real time      1.2313
    TRIAL :  cpu time     15.5269: real time     15.6420
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0648: real time      0.0655
    --------------------------------------------
      LOOP:  cpu time     17.3725: real time     17.4976

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3805888E-04  (-0.2451779E-04)
 number of electron       9.0000000 magnetization       0.0035597
 augmentation part       -0.0027190 magnetization      -0.0000082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       157.93519031
  -Hartree energ DENC   =      -324.90852421
  -exchange      EXHF   =        19.71219508
  -V(xc)+E(xc)   XCENC  =       -50.25076219
  PAW double counting   =     62196.79509423   -62136.22248247
  entropy T*S    EENTRO =        -0.00273451
  eigenvalues    EBANDS =       -32.44445737
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.16057094 eV

  energy without entropy =       -8.15783642  energy(sigma->0) =       -8.15965943
  exchange ACFDT corr.  =        -0.01208397  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5537: real time      0.5580
    SETDIJ:  cpu time      1.2264: real time      1.2316
    TRIAL :  cpu time     15.5168: real time     15.6314
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0649: real time      0.0656
    --------------------------------------------
      LOOP:  cpu time     17.3633: real time     17.4881

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1767563E-04  (-0.1290554E-04)
 number of electron       9.0000000 magnetization       0.0037289
 augmentation part       -0.0026955 magnetization      -0.0000085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       157.93519031
  -Hartree energ DENC   =      -324.92966766
  -exchange      EXHF   =        19.71229544
  -V(xc)+E(xc)   XCENC  =       -50.25072973
  PAW double counting   =     62255.50738610   -62194.93480659
  entropy T*S    EENTRO =        -0.00274637
  eigenvalues    EBANDS =       -32.42341820
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.16058861 eV

  energy without entropy =       -8.15784224  energy(sigma->0) =       -8.15967315
  exchange ACFDT corr.  =        -0.01210386  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5541: real time      0.5582
    SETDIJ:  cpu time      1.2278: real time      1.2326
    TRIAL :  cpu time     15.5053: real time     15.6191
    CORREC:  cpu time      0.0010: real time      0.0010
    EDDIAG:  cpu time     15.4261: real time     15.5395
    CHARGE:  cpu time      0.0646: real time      0.0652
    --------------------------------------------
      LOOP:  cpu time     32.7795: real time     33.0163

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9705407E-05  (-0.7446279E-05)
 number of electron       9.0000000 magnetization       0.0039077
 augmentation part       -0.0026758 magnetization      -0.0000089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       157.93519031
  -Hartree energ DENC   =      -324.94610104
  -exchange      EXHF   =        19.71250653
  -V(xc)+E(xc)   XCENC  =       -50.25068037
  PAW double counting   =     62308.21046184   -62247.63794818
  entropy T*S    EENTRO =        -0.00275866
  eigenvalues    EBANDS =       -32.40710386
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.16059832 eV

  energy without entropy =       -8.15783966  energy(sigma->0) =       -8.15967876
  exchange ACFDT corr.  =        -0.01212053  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9656


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.0718       2 -71.4210       3 -71.0755
 
 
 
 E-fermi :   1.4296     XC(G=0):  -4.3936     alpha+bet : -7.1006

 Fermi energy:         1.4296023997

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8548      1.00000
      2      -9.6892      1.00000
      3      -6.4927      1.00000
      4      -2.3343      1.00000
      5       2.3880     -0.00000
      6       4.8765     -0.00000
      7       5.2272     -0.00000
      8       9.1278      0.00000
      9       9.4172      0.00000
     10      14.9341      0.00000
     11      14.9343      0.00000
     12      15.0527      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0194      1.00000
      2      -8.8533      1.00000
      3      -5.6408      1.00000
      4      -1.5034      1.00000
      5       3.0932     -0.00000
      6       5.5487     -0.00000
      7       5.8990     -0.00000
      8       8.4693      0.00000
      9       9.8158      0.00000
     10       9.9866      0.00000
     11      10.4542      0.00000
     12      11.8341      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0194      1.00000
      2      -8.8533      1.00000
      3      -5.6408      1.00000
      4      -1.5034      1.00000
      5       3.0932     -0.00000
      6       5.5487     -0.00000
      7       5.8990     -0.00000
      8       8.4693      0.00000
      9       9.8158      0.00000
     10       9.9866      0.00000
     11      10.4542      0.00000
     12      11.8341      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0194      1.00000
      2      -8.8533      1.00000
      3      -5.6408      1.00000
      4      -1.5034      1.00000
      5       3.0932     -0.00000
      6       5.5487     -0.00000
      7       5.8990     -0.00000
      8       8.4693      0.00000
      9       9.8158      0.00000
     10       9.9866      0.00000
     11      10.4542      0.00000
     12      11.8341      0.00000

 k-point     5 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5047      1.00000
      2      -6.3380      1.00000
      3      -3.0895      1.00000
      4       0.7729      1.00002
      5       1.8546     -0.00520
      6       3.6948     -0.00000
      7       5.3555     -0.00000
      8       6.6281     -0.00000
      9       7.7171      0.00000
     10       7.9698      0.00000
     11       9.8845      0.00000
     12      10.0661      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.5047      1.00000
      2      -6.3380      1.00000
      3      -3.0895      1.00000
      4       0.7729      1.00002
      5       1.8546     -0.00520
      6       3.6948     -0.00000
      7       5.3555     -0.00000
      8       6.6281     -0.00000
      9       7.7171      0.00000
     10       7.9698      0.00000
     11       9.8845      0.00000
     12      10.0661      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.5047      1.00000
      2      -6.3380      1.00000
      3      -3.0895      1.00000
      4       0.7729      1.00002
      5       1.8546     -0.00520
      6       3.6948     -0.00000
      7       5.3555     -0.00000
      8       6.6281     -0.00000
      9       7.7171      0.00000
     10       7.9698      0.00000
     11       9.8845      0.00000
     12      10.0661      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3252      1.00000
      2      -4.2504      1.00000
      3      -2.4430      1.00000
      4      -1.8268      1.00000
      5       0.9996      1.00484
      6       1.5766      0.02562
      7       5.0062     -0.00000
      8       5.0744     -0.00000
      9       8.6961      0.00000
     10       8.7979      0.00000
     11       9.2270      0.00000
     12      10.9719      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3252      1.00000
      2      -4.2504      1.00000
      3      -2.4430      1.00000
      4      -1.8268      1.00000
      5       0.9996      1.00484
      6       1.5766      0.02562
      7       5.0062     -0.00000
      8       5.0744     -0.00000
      9       8.6961      0.00000
     10       8.7979      0.00000
     11       9.2270      0.00000
     12      10.9719      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3252      1.00000
      2      -4.2504      1.00000
      3      -2.4430      1.00000
      4      -1.8268      1.00000
      5       0.9996      1.00484
      6       1.5766      0.02561
      7       5.0062     -0.00000
      8       5.0744     -0.00000
      9       8.6961      0.00000
     10       8.7979      0.00000
     11       9.2270      0.00000
     12      10.9719      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3459      1.00000
      2      -7.1788      1.00000
      3      -3.9349      1.00000
      4       0.1508      1.00000
      5       4.3122     -0.00000
      6       5.3727     -0.00000
      7       5.8218     -0.00000
      8       7.0158      0.00000
      9       7.1839      0.00000
     10       7.3516      0.00000
     11       7.8488      0.00000
     12      10.3497      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.3459      1.00000
      2      -7.1788      1.00000
      3      -3.9349      1.00000
      4       0.1508      1.00000
      5       4.3122     -0.00000
      6       5.3727     -0.00000
      7       5.8218     -0.00000
      8       7.0158      0.00000
      9       7.1839      0.00000
     10       7.3516      0.00000
     11       7.8488      0.00000
     12      10.3476      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3459      1.00000
      2      -7.1788      1.00000
      3      -3.9349      1.00000
      4       0.1508      1.00000
      5       4.3122     -0.00000
      6       5.3727     -0.00000
      7       5.8218     -0.00000
      8       7.0158      0.00000
      9       7.1839      0.00000
     10       7.3516      0.00000
     11       7.8488      0.00000
     12      10.3494      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9818      1.00000
      2      -3.8359      1.00000
      3      -1.1551      1.00000
      4      -0.3739      1.00000
      5       1.3097      0.91751
      6       3.2677     -0.00000
      7       4.0043     -0.00000
      8       4.6435     -0.00000
      9       6.0853     -0.00000
     10       7.3704      0.00000
     11       8.2494      0.00000
     12       8.8947      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9818      1.00000
      2      -3.8359      1.00000
      3      -1.1551      1.00000
      4      -0.3739      1.00000
      5       1.3097      0.91752
      6       3.2677     -0.00000
      7       4.0043     -0.00000
      8       4.6435     -0.00000
      9       6.0853     -0.00000
     10       7.3704      0.00000
     11       8.2494      0.00000
     12       8.8947      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9818      1.00000
      2      -3.8359      1.00000
      3      -1.1551      1.00000
      4      -0.3739      1.00000
      5       1.3097      0.91750
      6       3.2677     -0.00000
      7       4.0043     -0.00000
      8       4.6435     -0.00000
      9       6.0853     -0.00000
     10       7.3704      0.00000
     11       8.2494      0.00000
     12       8.8947      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9818      1.00000
      2      -3.8359      1.00000
      3      -1.1551      1.00000
      4      -0.3739      1.00000
      5       1.3097      0.91751
      6       3.2677     -0.00000
      7       4.0043     -0.00000
      8       4.6435     -0.00000
      9       6.0853     -0.00000
     10       7.3704      0.00000
     11       8.2494      0.00000
     12       8.8947      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9818      1.00000
      2      -3.8359      1.00000
      3      -1.1551      1.00000
      4      -0.3739      1.00000
      5       1.3097      0.91750
      6       3.2677     -0.00000
      7       4.0043     -0.00000
      8       4.6435     -0.00000
      9       6.0853     -0.00000
     10       7.3704      0.00000
     11       8.2494      0.00000
     12       8.8947      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9818      1.00000
      2      -3.8359      1.00000
      3      -1.1551      1.00000
      4      -0.3739      1.00000
      5       1.3097      0.91751
      6       3.2677     -0.00000
      7       4.0043     -0.00000
      8       4.6435     -0.00000
      9       6.0853     -0.00000
     10       7.3704      0.00000
     11       8.2494      0.00000
     12       8.8947      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.8358      1.00000
      2      -1.8353      1.00000
      3      -1.7016      1.00000
      4      -0.3187      1.00000
      5       0.5901      1.00000
      6       0.5917      1.00000
      7       3.6874     -0.00000
      8       3.6898     -0.00000
      9       4.2305     -0.00000
     10       7.2538      0.00000
     11       7.2547      0.00000
     12       7.3231      0.00000
 Fermi energy:         1.4296023997

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8526      1.00000
      2      -9.6854      1.00000
      3      -6.4906      1.00000
      4      -2.3327      1.00000
      5       2.3891     -0.00000
      6       4.8770     -0.00000
      7       5.2276     -0.00000
      8       9.1286      0.00000
      9       9.4177      0.00000
     10      14.9356      0.00000
     11      14.9359      0.00000
     12      15.0538      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0172      1.00000
      2      -8.8493      1.00000
      3      -5.6386      1.00000
      4      -1.5018      1.00000
      5       3.0943     -0.00000
      6       5.5492     -0.00000
      7       5.8994     -0.00000
      8       8.4710      0.00000
      9       9.8168      0.00000
     10       9.9880      0.00000
     11      10.4567      0.00000
     12      11.8356      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0172      1.00000
      2      -8.8493      1.00000
      3      -5.6386      1.00000
      4      -1.5018      1.00000
      5       3.0943     -0.00000
      6       5.5492     -0.00000
      7       5.8994     -0.00000
      8       8.4710      0.00000
      9       9.8168      0.00000
     10       9.9880      0.00000
     11      10.4567      0.00000
     12      11.8356      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0172      1.00000
      2      -8.8493      1.00000
      3      -5.6386      1.00000
      4      -1.5018      1.00000
      5       3.0943     -0.00000
      6       5.5492     -0.00000
      7       5.8994     -0.00000
      8       8.4710      0.00000
      9       9.8168      0.00000
     10       9.9880      0.00000
     11      10.4567      0.00000
     12      11.8356      0.00000

 k-point     5 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5023      1.00000
      2      -6.3333      1.00000
      3      -3.0871      1.00000
      4       0.7746      1.00002
      5       1.8573     -0.00502
      6       3.7000     -0.00000
      7       5.3568     -0.00000
      8       6.6305     -0.00000
      9       7.7177      0.00000
     10       7.9702      0.00000
     11       9.8862      0.00000
     12      10.0677      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.5023      1.00000
      2      -6.3333      1.00000
      3      -3.0871      1.00000
      4       0.7746      1.00002
      5       1.8573     -0.00502
      6       3.7000     -0.00000
      7       5.3568     -0.00000
      8       6.6305     -0.00000
      9       7.7177      0.00000
     10       7.9702      0.00000
     11       9.8862      0.00000
     12      10.0677      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.5023      1.00000
      2      -6.3333      1.00000
      3      -3.0871      1.00000
      4       0.7746      1.00002
      5       1.8573     -0.00502
      6       3.7000     -0.00000
      7       5.3568     -0.00000
      8       6.6305     -0.00000
      9       7.7177      0.00000
     10       7.9702      0.00000
     11       9.8862      0.00000
     12      10.0677      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3232      1.00000
      2      -4.2472      1.00000
      3      -2.4372      1.00000
      4      -1.8214      1.00000
      5       1.0028      1.00505
      6       1.5797      0.02208
      7       5.0079     -0.00000
      8       5.0765     -0.00000
      9       8.6972      0.00000
     10       8.7991      0.00000
     11       9.2287      0.00000
     12      10.9752      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3231      1.00000
      2      -4.2472      1.00000
      3      -2.4372      1.00000
      4      -1.8214      1.00000
      5       1.0028      1.00505
      6       1.5797      0.02208
      7       5.0079     -0.00000
      8       5.0765     -0.00000
      9       8.6972      0.00000
     10       8.7991      0.00000
     11       9.2287      0.00000
     12      10.9752      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3232      1.00000
      2      -4.2472      1.00000
      3      -2.4372      1.00000
      4      -1.8214      1.00000
      5       1.0028      1.00505
      6       1.5797      0.02209
      7       5.0079     -0.00000
      8       5.0765     -0.00000
      9       8.6972      0.00000
     10       8.7991      0.00000
     11       9.2287      0.00000
     12      10.9752      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3436      1.00000
      2      -7.1744      1.00000
      3      -3.9325      1.00000
      4       0.1525      1.00000
      5       4.3137     -0.00000
      6       5.3742     -0.00000
      7       5.8241     -0.00000
      8       7.0181      0.00000
      9       7.1868      0.00000
     10       7.3522      0.00000
     11       7.8525      0.00000
     12      10.2932      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.3436      1.00000
      2      -7.1744      1.00000
      3      -3.9325      1.00000
      4       0.1525      1.00000
      5       4.3137     -0.00000
      6       5.3742     -0.00000
      7       5.8241     -0.00000
      8       7.0181      0.00000
      9       7.1868      0.00000
     10       7.3522      0.00000
     11       7.8525      0.00000
     12      10.2662      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3436      1.00000
      2      -7.1744      1.00000
      3      -3.9325      1.00000
      4       0.1525      1.00000
      5       4.3137     -0.00000
      6       5.3742     -0.00000
      7       5.8241     -0.00000
      8       7.0181      0.00000
      9       7.1868      0.00000
     10       7.3522      0.00000
     11       7.8525      0.00000
     12      10.3431      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9792      1.00000
      2      -3.8305      1.00000
      3      -1.1528      1.00000
      4      -0.3712      1.00000
      5       1.3158      0.90652
      6       3.2697     -0.00000
      7       4.0066     -0.00000
      8       4.6461     -0.00000
      9       6.0895     -0.00000
     10       7.3719      0.00000
     11       8.2509      0.00000
     12       8.8965      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9792      1.00000
      2      -3.8305      1.00000
      3      -1.1528      1.00000
      4      -0.3712      1.00000
      5       1.3158      0.90651
      6       3.2697     -0.00000
      7       4.0066     -0.00000
      8       4.6461     -0.00000
      9       6.0895     -0.00000
     10       7.3719      0.00000
     11       8.2509      0.00000
     12       8.8965      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9792      1.00000
      2      -3.8305      1.00000
      3      -1.1528      1.00000
      4      -0.3712      1.00000
      5       1.3158      0.90653
      6       3.2697     -0.00000
      7       4.0066     -0.00000
      8       4.6461     -0.00000
      9       6.0895     -0.00000
     10       7.3719      0.00000
     11       8.2509      0.00000
     12       8.8965      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9792      1.00000
      2      -3.8305      1.00000
      3      -1.1528      1.00000
      4      -0.3712      1.00000
      5       1.3158      0.90652
      6       3.2697     -0.00000
      7       4.0066     -0.00000
      8       4.6461     -0.00000
      9       6.0895     -0.00000
     10       7.3719      0.00000
     11       8.2509      0.00000
     12       8.8965      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9792      1.00000
      2      -3.8305      1.00000
      3      -1.1528      1.00000
      4      -0.3712      1.00000
      5       1.3158      0.90653
      6       3.2697     -0.00000
      7       4.0066     -0.00000
      8       4.6461     -0.00000
      9       6.0895     -0.00000
     10       7.3719      0.00000
     11       8.2509      0.00000
     12       8.8965      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9792      1.00000
      2      -3.8305      1.00000
      3      -1.1528      1.00000
      4      -0.3712      1.00000
      5       1.3158      0.90651
      6       3.2697     -0.00000
      7       4.0066     -0.00000
      8       4.6461     -0.00000
      9       6.0895     -0.00000
     10       7.3719      0.00000
     11       8.2509      0.00000
     12       8.8965      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.8340      1.00000
      2      -1.8334      1.00000
      3      -1.6976      1.00000
      4      -0.3124      1.00000
      5       0.5950      1.00000
      6       0.5966      1.00000
      7       3.6907     -0.00000
      8       3.6930     -0.00000
      9       4.2328     -0.00000
     10       7.2555      0.00000
     11       7.2564      0.00000
     12       7.3251      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.108  13.843  -0.000  -0.002   0.000  -0.000  -0.007   0.000
 13.843  23.628  -0.000  -0.004   0.000  -0.000  -0.012   0.000
 -0.000  -0.000   1.879   0.000   0.000   5.473   0.000   0.000
 -0.002  -0.004   0.000   1.880   0.000   0.000   5.475  -0.000
  0.000   0.000   0.000   0.000   1.879   0.000  -0.000   5.473
 -0.000  -0.000   5.473   0.000   0.000  15.797   0.000   0.000
 -0.007  -0.012   0.000   5.475  -0.000   0.000  15.805  -0.000
  0.000   0.000   0.000  -0.000   5.473   0.000  -0.000  15.797
 pseudopotential strength for first ion, spin component:           2
  8.108  13.843  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.843  23.628  -0.000  -0.004  -0.000  -0.000  -0.012  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.472   0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000   0.000   5.475  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.472
 -0.000  -0.000   5.472   0.000   0.000  15.797   0.000   0.000
 -0.007  -0.012   0.000   5.475  -0.000   0.000  15.804  -0.000
 -0.000  -0.000   0.000  -0.000   5.472   0.000  -0.000  15.797
 total augmentation occupancy for first ion, spin component:           1
118.185 -63.108  -0.000  -0.065  -0.000   0.000  -0.026   0.000
-63.108  33.699   0.000   0.027   0.000  -0.000   0.015  -0.000
 -0.000   0.000   2.119  -0.000  -0.000  -0.329   0.000   0.000
 -0.065   0.027  -0.000   1.663   0.000   0.000  -0.256  -0.000
 -0.000   0.000  -0.000   0.000   2.119   0.000  -0.000  -0.329
  0.000  -0.000  -0.329   0.000   0.000   0.051  -0.000  -0.000
 -0.026   0.015   0.000  -0.256  -0.000  -0.000   0.040   0.000
  0.000  -0.000   0.000  -0.000  -0.329  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.076  -0.040   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.040   0.021  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.002   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.002  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time      8.7647: real time      8.8210
    FORNL :  cpu time      0.2415: real time      0.2445
    FORCOR:  cpu time      1.7767: real time      1.7857
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.858E-06 0.225E-05 0.120E+03   -.926E-13 -.517E-13 -.119E+03   0.574E-06 -.249E-05 -.136E+01
   -.577E-05 -.117E-04 -.148E-01   0.126E-12 0.772E-13 0.149E-01   0.610E-05 0.122E-04 0.639E-02
   0.256E-05 0.905E-05 -.120E+03   -.391E-13 -.260E-13 0.119E+03   -.243E-05 -.786E-05 0.135E+01
 -----------------------------------------------------------------------------------------------
   -.467E-05 -.712E-06 0.257E-02   -.554E-14 -.486E-15 -.142E-13   0.425E-05 0.181E-05 -.177E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000001     -0.000001     -0.006046
      2.85746      1.64976      2.34571         0.000001      0.000000      0.005793
      0.00000      0.00000      4.69252         0.000000      0.000001      0.000253
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001      0.000171


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.16059832 eV

  energy  without entropy=       -8.15783966  energy(sigma->0) =       -8.15967876
 
 d Force = 0.3059100E-04[ 0.157E-04, 0.455E-04]  d Energy = 0.5265031E-04-0.221E-04
 d Force = 0.4794987E+00[ 0.479E+00, 0.480E+00]  d Ewald  = 0.4794987E+00-0.891E-08


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


    POTLOK:  cpu time      1.7869: real time      1.7963


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.162E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  15.7281
 eigenvalue spectrum of G is 15.7281


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


    WAVPRE:  cpu time      0.0047: real time      7.5384
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0106: real time      0.0107
    POTLOK:  cpu time      1.7873: real time      1.7965
    EDDIAG:  cpu time     15.4413: real time     15.5535
    CHARGE:  cpu time      0.0646: real time      0.0652
 writing wavefunctions
     LOOP+:  cpu time    167.1240: real time    175.8469


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


    POTLOK:  cpu time      0.5531: real time      0.5573
    SETDIJ:  cpu time      1.2103: real time      1.2155
    TRIAL :  cpu time     15.5487: real time     15.6634
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0650: real time      0.0657
    --------------------------------------------
      LOOP:  cpu time     17.3797: real time     17.5050

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6618854E-04  (-0.5791265E-04)
 number of electron       9.0000000 magnetization       0.0052593
 augmentation part       -0.0026820 magnetization      -0.0000116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       157.71400591
  -Hartree energ DENC   =      -324.74250072
  -exchange      EXHF   =        19.71018200
  -V(xc)+E(xc)   XCENC  =       -50.25137320
  PAW double counting   =     62345.82184075   -62285.24914154
  entropy T*S    EENTRO =        -0.00301512
  eigenvalues    EBANDS =       -32.38642825
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.16052242 eV

  energy without entropy =       -8.15750730  energy(sigma->0) =       -8.15951738
  exchange ACFDT corr.  =        -0.01241096  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5537: real time      0.5579
    SETDIJ:  cpu time      1.2249: real time      1.2303
    TRIAL :  cpu time     15.5218: real time     15.6376
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0649: real time      0.0655
    --------------------------------------------
      LOOP:  cpu time     17.3667: real time     17.4928

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4070259E-04  (-0.3073063E-04)
 number of electron       9.0000000 magnetization       0.0054575
 augmentation part       -0.0026731 magnetization      -0.0000122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       157.71400591
  -Hartree energ DENC   =      -324.73234997
  -exchange      EXHF   =        19.71002657
  -V(xc)+E(xc)   XCENC  =       -50.25141577
  PAW double counting   =     62358.29347632   -62297.72076927
  entropy T*S    EENTRO =        -0.00303009
  eigenvalues    EBANDS =       -32.39641801
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.16056312 eV

  energy without entropy =       -8.15753303  energy(sigma->0) =       -8.15955309
  exchange ACFDT corr.  =        -0.01242535  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5535: real time      0.5577
    SETDIJ:  cpu time      1.2243: real time      1.2295
    TRIAL :  cpu time     15.5461: real time     15.6614
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0648: real time      0.0654
    --------------------------------------------
      LOOP:  cpu time     17.3901: real time     17.5155

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2095340E-04  (-0.2336765E-04)
 number of electron       9.0000000 magnetization       0.0056973
 augmentation part       -0.0026624 magnetization      -0.0000129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       157.71400591
  -Hartree energ DENC   =      -324.72300754
  -exchange      EXHF   =        19.70986125
  -V(xc)+E(xc)   XCENC  =       -50.25145838
  PAW double counting   =     62378.62590181   -62318.05323386
  entropy T*S    EENTRO =        -0.00304395
  eigenvalues    EBANDS =       -32.40551940
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.16058408 eV

  energy without entropy =       -8.15754013  energy(sigma->0) =       -8.15956943
  exchange ACFDT corr.  =        -0.01244442  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5538: real time      0.5580
    SETDIJ:  cpu time      1.2232: real time      1.2284
    TRIAL :  cpu time     15.5704: real time     15.6853
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0649: real time      0.0656
    --------------------------------------------
      LOOP:  cpu time     17.4139: real time     17.5389

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1903447E-04  (-0.1650897E-04)
 number of electron       9.0000000 magnetization       0.0059651
 augmentation part       -0.0026514 magnetization      -0.0000137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       157.71400591
  -Hartree energ DENC   =      -324.72053398
  -exchange      EXHF   =        19.70977305
  -V(xc)+E(xc)   XCENC  =       -50.25147895
  PAW double counting   =     62403.36193321   -62342.78929370
  entropy T*S    EENTRO =        -0.00305541
  eigenvalues    EBANDS =       -32.40786092
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.16060311 eV

  energy without entropy =       -8.15754770  energy(sigma->0) =       -8.15958464
  exchange ACFDT corr.  =        -0.01246262  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5533: real time      0.5579
    SETDIJ:  cpu time      1.2249: real time      1.2298
    TRIAL :  cpu time     15.5286: real time     15.6439
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0645: real time      0.0652
    --------------------------------------------
      LOOP:  cpu time     17.3727: real time     17.4982

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1194589E-04  (-0.7472548E-05)
 number of electron       9.0000000 magnetization       0.0062545
 augmentation part       -0.0026412 magnetization      -0.0000145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       157.71400591
  -Hartree energ DENC   =      -324.72420874
  -exchange      EXHF   =        19.70976678
  -V(xc)+E(xc)   XCENC  =       -50.25147751
  PAW double counting   =     62428.96809342   -62368.39548062
  entropy T*S    EENTRO =        -0.00306506
  eigenvalues    EBANDS =       -32.40415510
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.16061506 eV

  energy without entropy =       -8.15755000  energy(sigma->0) =       -8.15959337
  exchange ACFDT corr.  =        -0.01247812  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5534: real time      0.5575
    SETDIJ:  cpu time      1.2219: real time      1.2271
    TRIAL :  cpu time     15.5339: real time     15.6486
    CORREC:  cpu time      0.0010: real time      0.0010
    EDDIAG:  cpu time     15.4875: real time     15.6010
    CHARGE:  cpu time      0.0645: real time      0.0652
    --------------------------------------------
      LOOP:  cpu time     32.8629: real time     33.1011

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5885850E-05  (-0.5427811E-05)
 number of electron       9.0000000 magnetization       0.0065626
 augmentation part       -0.0026323 magnetization      -0.0000153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       157.71400591
  -Hartree energ DENC   =      -324.72952182
  -exchange      EXHF   =        19.70982133
  -V(xc)+E(xc)   XCENC  =       -50.25146616
  PAW double counting   =     62452.64167740   -62392.06909938
  entropy T*S    EENTRO =        -0.00307386
  eigenvalues    EBANDS =       -32.39884541
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.16062094 eV

  energy without entropy =       -8.15754708  energy(sigma->0) =       -8.15959632
  exchange ACFDT corr.  =        -0.01249123  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1018


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.0692       2 -71.4218       3 -71.0782
 
 
 
 E-fermi :   1.4302     XC(G=0):  -4.3940     alpha+bet : -7.1006

 Fermi energy:         1.4301864856

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8532      1.00000
      2      -9.6893      1.00000
      3      -6.4953      1.00000
      4      -2.3357      1.00000
      5       2.3855     -0.00000
      6       4.8759     -0.00000
      7       5.2267     -0.00000
      8       9.1265      0.00000
      9       9.4169      0.00000
     10      14.9358      0.00000
     11      14.9360      0.00000
     12      15.0546      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0178      1.00000
      2      -8.8535      1.00000
      3      -5.6435      1.00000
      4      -1.5048      1.00000
      5       3.0907     -0.00000
      6       5.5481     -0.00000
      7       5.8985     -0.00000
      8       8.4710      0.00000
      9       9.8146      0.00000
     10       9.9858      0.00000
     11      10.4545      0.00000
     12      11.8359      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0178      1.00000
      2      -8.8535      1.00000
      3      -5.6435      1.00000
      4      -1.5048      1.00000
      5       3.0907     -0.00000
      6       5.5481     -0.00000
      7       5.8985     -0.00000
      8       8.4710      0.00000
      9       9.8146      0.00000
     10       9.9858      0.00000
     11      10.4545      0.00000
     12      11.8359      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0178      1.00000
      2      -8.8535      1.00000
      3      -5.6435      1.00000
      4      -1.5048      1.00000
      5       3.0907     -0.00000
      6       5.5481     -0.00000
      7       5.8985     -0.00000
      8       8.4710      0.00000
      9       9.8146      0.00000
     10       9.9858      0.00000
     11      10.4545      0.00000
     12      11.8359      0.00000

 k-point     5 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5032      1.00000
      2      -6.3383      1.00000
      3      -3.0924      1.00000
      4       0.7725      1.00002
      5       1.8554     -0.00514
      6       3.6944     -0.00000
      7       5.3529     -0.00000
      8       6.6254     -0.00000
      9       7.7166      0.00000
     10       7.9692      0.00000
     11       9.8862      0.00000
     12      10.0653      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.5032      1.00000
      2      -6.3383      1.00000
      3      -3.0924      1.00000
      4       0.7725      1.00002
      5       1.8554     -0.00514
      6       3.6944     -0.00000
      7       5.3529     -0.00000
      8       6.6254     -0.00000
      9       7.7166      0.00000
     10       7.9692      0.00000
     11       9.8862      0.00000
     12      10.0653      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.5032      1.00000
      2      -6.3383      1.00000
      3      -3.0924      1.00000
      4       0.7725      1.00002
      5       1.8554     -0.00514
      6       3.6944     -0.00000
      7       5.3529     -0.00000
      8       6.6254     -0.00000
      9       7.7166      0.00000
     10       7.9692      0.00000
     11       9.8862      0.00000
     12      10.0653      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3232      1.00000
      2      -4.2489      1.00000
      3      -2.4433      1.00000
      4      -1.8272      1.00000
      5       0.9974      1.00460
      6       1.5723      0.03371
      7       5.0053     -0.00000
      8       5.0723     -0.00000
      9       8.6935      0.00000
     10       8.7968      0.00000
     11       9.2287      0.00000
     12      10.9722      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3232      1.00000
      2      -4.2489      1.00000
      3      -2.4433      1.00000
      4      -1.8272      1.00000
      5       0.9974      1.00460
      6       1.5723      0.03372
      7       5.0053     -0.00000
      8       5.0723     -0.00000
      9       8.6935      0.00000
     10       8.7968      0.00000
     11       9.2287      0.00000
     12      10.9722      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3232      1.00000
      2      -4.2489      1.00000
      3      -2.4433      1.00000
      4      -1.8272      1.00000
      5       0.9974      1.00460
      6       1.5723      0.03371
      7       5.0053     -0.00000
      8       5.0723     -0.00000
      9       8.6935      0.00000
     10       8.7968      0.00000
     11       9.2287      0.00000
     12      10.9722      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3444      1.00000
      2      -7.1790      1.00000
      3      -3.9377      1.00000
      4       0.1495      1.00000
      5       4.3107     -0.00000
      6       5.3745     -0.00000
      7       5.8225     -0.00000
      8       7.0154      0.00000
      9       7.1838      0.00000
     10       7.3511      0.00000
     11       7.8479      0.00000
     12      10.3469      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.3444      1.00000
      2      -7.1790      1.00000
      3      -3.9377      1.00000
      4       0.1495      1.00000
      5       4.3107     -0.00000
      6       5.3745     -0.00000
      7       5.8225     -0.00000
      8       7.0154      0.00000
      9       7.1838      0.00000
     10       7.3511      0.00000
     11       7.8479      0.00000
     12      10.3445      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3444      1.00000
      2      -7.1790      1.00000
      3      -3.9377      1.00000
      4       0.1495      1.00000
      5       4.3107     -0.00000
      6       5.3745     -0.00000
      7       5.8225     -0.00000
      8       7.0154      0.00000
      9       7.1838      0.00000
     10       7.3511      0.00000
     11       7.8479      0.00000
     12      10.3466      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9802      1.00000
      2      -3.8362      1.00000
      3      -1.1544      1.00000
      4      -0.3753      1.00000
      5       1.3091      0.91949
      6       3.2674     -0.00000
      7       4.0037     -0.00000
      8       4.6418     -0.00000
      9       6.0849     -0.00000
     10       7.3677      0.00000
     11       8.2481      0.00000
     12       8.8921      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9802      1.00000
      2      -3.8362      1.00000
      3      -1.1544      1.00000
      4      -0.3753      1.00000
      5       1.3091      0.91950
      6       3.2673     -0.00000
      7       4.0038     -0.00000
      8       4.6418     -0.00000
      9       6.0849     -0.00000
     10       7.3677      0.00000
     11       8.2481      0.00000
     12       8.8921      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9802      1.00000
      2      -3.8362      1.00000
      3      -1.1544      1.00000
      4      -0.3753      1.00000
      5       1.3091      0.91949
      6       3.2674     -0.00000
      7       4.0038     -0.00000
      8       4.6418     -0.00000
      9       6.0849     -0.00000
     10       7.3677      0.00000
     11       8.2481      0.00000
     12       8.8921      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9802      1.00000
      2      -3.8362      1.00000
      3      -1.1544      1.00000
      4      -0.3753      1.00000
      5       1.3091      0.91949
      6       3.2673     -0.00000
      7       4.0038     -0.00000
      8       4.6418     -0.00000
      9       6.0849     -0.00000
     10       7.3677      0.00000
     11       8.2481      0.00000
     12       8.8921      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9802      1.00000
      2      -3.8362      1.00000
      3      -1.1544      1.00000
      4      -0.3753      1.00000
      5       1.3091      0.91949
      6       3.2674     -0.00000
      7       4.0037     -0.00000
      8       4.6418     -0.00000
      9       6.0849     -0.00000
     10       7.3677      0.00000
     11       8.2481      0.00000
     12       8.8921      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9802      1.00000
      2      -3.8362      1.00000
      3      -1.1544      1.00000
      4      -0.3753      1.00000
      5       1.3091      0.91950
      6       3.2673     -0.00000
      7       4.0037     -0.00000
      8       4.6418     -0.00000
      9       6.0849     -0.00000
     10       7.3677      0.00000
     11       8.2481      0.00000
     12       8.8921      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.8339      1.00000
      2      -1.8334      1.00000
      3      -1.7003      1.00000
      4      -0.3188      1.00000
      5       0.5890      1.00000
      6       0.5922      1.00000
      7       3.6846     -0.00000
      8       3.6880     -0.00000
      9       4.2268     -0.00000
     10       7.2524      0.00000
     11       7.2538      0.00000
     12       7.3209      0.00000
 Fermi energy:         1.4301864856

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8496      1.00000
      2      -9.6829      1.00000
      3      -6.4917      1.00000
      4      -2.3330      1.00000
      5       2.3873     -0.00000
      6       4.8767     -0.00000
      7       5.2273     -0.00000
      8       9.1278      0.00000
      9       9.4177      0.00000
     10      14.9384      0.00000
     11      14.9388      0.00000
     12      15.0564      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0141      1.00000
      2      -8.8468      1.00000
      3      -5.6398      1.00000
      4      -1.5021      1.00000
      5       3.0926     -0.00000
      6       5.5489     -0.00000
      7       5.8991     -0.00000
      8       8.4738      0.00000
      9       9.8162      0.00000
     10       9.9882      0.00000
     11      10.4586      0.00000
     12      11.8384      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0141      1.00000
      2      -8.8468      1.00000
      3      -5.6398      1.00000
      4      -1.5021      1.00000
      5       3.0926     -0.00000
      6       5.5489     -0.00000
      7       5.8991     -0.00000
      8       8.4738      0.00000
      9       9.8162      0.00000
     10       9.9882      0.00000
     11      10.4586      0.00000
     12      11.8384      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -11.0141      1.00000
      2      -8.8468      1.00000
      3      -5.6398      1.00000
      4      -1.5021      1.00000
      5       3.0926     -0.00000
      6       5.5489     -0.00000
      7       5.8991     -0.00000
      8       8.4738      0.00000
      9       9.8162      0.00000
     10       9.9882      0.00000
     11      10.4586      0.00000
     12      11.8384      0.00000

 k-point     5 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4991      1.00000
      2      -6.3305      1.00000
      3      -3.0883      1.00000
      4       0.7753      1.00002
      5       1.8599     -0.00483
      6       3.7033     -0.00000
      7       5.3550     -0.00000
      8       6.6294     -0.00000
      9       7.7177      0.00000
     10       7.9699      0.00000
     11       9.8891      0.00000
     12      10.0680      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4991      1.00000
      2      -6.3305      1.00000
      3      -3.0883      1.00000
      4       0.7753      1.00002
      5       1.8599     -0.00483
      6       3.7033     -0.00000
      7       5.3550     -0.00000
      8       6.6294     -0.00000
      9       7.7177      0.00000
     10       7.9699      0.00000
     11       9.8891      0.00000
     12      10.0680      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4991      1.00000
      2      -6.3305      1.00000
      3      -3.0883      1.00000
      4       0.7753      1.00002
      5       1.8599     -0.00483
      6       3.7033     -0.00000
      7       5.3550     -0.00000
      8       6.6294     -0.00000
      9       7.7177      0.00000
     10       7.9699      0.00000
     11       9.8891      0.00000
     12      10.0680      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.3198      1.00000
      2      -4.2435      1.00000
      3      -2.4336      1.00000
      4      -1.8181      1.00000
      5       1.0027      1.00495
      6       1.5777      0.02723
      7       5.0081     -0.00000
      8       5.0758     -0.00000
      9       8.6954      0.00000
     10       8.7989      0.00000
     11       9.2315      0.00000
     12      10.9777      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3198      1.00000
      2      -4.2435      1.00000
      3      -2.4336      1.00000
      4      -1.8181      1.00000
      5       1.0027      1.00495
      6       1.5777      0.02723
      7       5.0081     -0.00000
      8       5.0758     -0.00000
      9       8.6954      0.00000
     10       8.7989      0.00000
     11       9.2315      0.00000
     12      10.9777      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.3198      1.00000
      2      -4.2435      1.00000
      3      -2.4336      1.00000
      4      -1.8181      1.00000
      5       1.0027      1.00495
      6       1.5777      0.02723
      7       5.0081     -0.00000
      8       5.0758     -0.00000
      9       8.6954      0.00000
     10       8.7989      0.00000
     11       9.2315      0.00000
     12      10.9777      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3404      1.00000
      2      -7.1717      1.00000
      3      -3.9337      1.00000
      4       0.1523      1.00000
      5       4.3132     -0.00000
      6       5.3770     -0.00000
      7       5.8263     -0.00000
      8       7.0192      0.00000
      9       7.1888      0.00000
     10       7.3521      0.00000
     11       7.8541      0.00000
     12      10.2869      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.3404      1.00000
      2      -7.1717      1.00000
      3      -3.9337      1.00000
      4       0.1523      1.00000
      5       4.3132     -0.00000
      6       5.3770     -0.00000
      7       5.8263     -0.00000
      8       7.0192      0.00000
      9       7.1888      0.00000
     10       7.3521      0.00000
     11       7.8541      0.00000
     12      10.2582      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.3404      1.00000
      2      -7.1717      1.00000
      3      -3.9337      1.00000
      4       0.1523      1.00000
      5       4.3132     -0.00000
      6       5.3770     -0.00000
      7       5.8263     -0.00000
      8       7.0192      0.00000
      9       7.1888      0.00000
     10       7.3521      0.00000
     11       7.8541      0.00000
     12      10.3409      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9758      1.00000
      2      -3.8272      1.00000
      3      -1.1504      1.00000
      4      -0.3708      1.00000
      5       1.3192      0.90118
      6       3.2708     -0.00000
      7       4.0076     -0.00000
      8       4.6463     -0.00000
      9       6.0920     -0.00000
     10       7.3703      0.00000
     11       8.2506      0.00000
     12       8.8953      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9758      1.00000
      2      -3.8272      1.00000
      3      -1.1504      1.00000
      4      -0.3708      1.00000
      5       1.3192      0.90118
      6       3.2708     -0.00000
      7       4.0076     -0.00000
      8       4.6463     -0.00000
      9       6.0920     -0.00000
     10       7.3703      0.00000
     11       8.2506      0.00000
     12       8.8953      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9758      1.00000
      2      -3.8272      1.00000
      3      -1.1504      1.00000
      4      -0.3708      1.00000
      5       1.3192      0.90119
      6       3.2708     -0.00000
      7       4.0076     -0.00000
      8       4.6463     -0.00000
      9       6.0920     -0.00000
     10       7.3703      0.00000
     11       8.2506      0.00000
     12       8.8953      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.9758      1.00000
      2      -3.8272      1.00000
      3      -1.1504      1.00000
      4      -0.3708      1.00000
      5       1.3192      0.90118
      6       3.2708     -0.00000
      7       4.0076     -0.00000
      8       4.6463     -0.00000
      9       6.0920     -0.00000
     10       7.3703      0.00000
     11       8.2506      0.00000
     12       8.8953      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9758      1.00000
      2      -3.8272      1.00000
      3      -1.1504      1.00000
      4      -0.3708      1.00000
      5       1.3192      0.90119
      6       3.2708     -0.00000
      7       4.0076     -0.00000
      8       4.6463     -0.00000
      9       6.0920     -0.00000
     10       7.3703      0.00000
     11       8.2506      0.00000
     12       8.8953      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9758      1.00000
      2      -3.8272      1.00000
      3      -1.1504      1.00000
      4      -0.3708      1.00000
      5       1.3192      0.90118
      6       3.2708     -0.00000
      7       4.0076     -0.00000
      8       4.6463     -0.00000
      9       6.0920     -0.00000
     10       7.3703      0.00000
     11       8.2506      0.00000
     12       8.8953      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.8308      1.00000
      2      -1.8303      1.00000
      3      -1.6937      1.00000
      4      -0.3081      1.00000
      5       0.5972      1.00000
      6       0.6003      1.00000
      7       3.6900     -0.00000
      8       3.6934     -0.00000
      9       4.2307     -0.00000
     10       7.2553      0.00000
     11       7.2567      0.00000
     12       7.3243      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.108  13.843  -0.000  -0.002   0.000  -0.000  -0.007   0.000
 13.843  23.628  -0.000  -0.004   0.000  -0.000  -0.012   0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.473  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.475  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.473
 -0.000  -0.000   5.473  -0.000   0.000  15.797   0.000   0.000
 -0.007  -0.012  -0.000   5.475  -0.000   0.000  15.804  -0.000
  0.000   0.000   0.000  -0.000   5.473   0.000  -0.000  15.797
 pseudopotential strength for first ion, spin component:           2
  8.108  13.843  -0.000  -0.002   0.000  -0.000  -0.007   0.000
 13.843  23.627  -0.000  -0.004   0.000  -0.000  -0.012   0.000
 -0.000  -0.000   1.879   0.000   0.000   5.472   0.000   0.000
 -0.002  -0.004   0.000   1.880   0.000   0.000   5.475   0.000
  0.000   0.000   0.000   0.000   1.879   0.000   0.000   5.472
 -0.000  -0.000   5.472   0.000   0.000  15.796   0.000   0.000
 -0.007  -0.012   0.000   5.475   0.000   0.000  15.804   0.000
  0.000   0.000   0.000   0.000   5.472   0.000   0.000  15.796
 total augmentation occupancy for first ion, spin component:           1
118.195 -63.114  -0.000  -0.070  -0.000   0.000  -0.025   0.000
-63.114  33.702   0.000   0.029   0.000  -0.000   0.015  -0.000
 -0.000   0.000   2.119  -0.000  -0.000  -0.329   0.000   0.000
 -0.070   0.029  -0.000   1.661   0.000   0.000  -0.256  -0.000
 -0.000   0.000  -0.000   0.000   2.119   0.000  -0.000  -0.329
  0.000  -0.000  -0.329   0.000   0.000   0.051  -0.000  -0.000
 -0.025   0.015   0.000  -0.256  -0.000  -0.000   0.040   0.000
  0.000  -0.000   0.000  -0.000  -0.329  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.127  -0.067   0.000  -0.001   0.000  -0.000   0.000  -0.000
 -0.067   0.035  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.003   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   0.003  -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  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time      8.7629: real time      8.8189
    FORNL :  cpu time      0.2421: real time      0.2451
    FORCOR:  cpu time      1.7727: real time      1.7821
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.107E-05 0.212E-05 0.120E+03   -.890E-13 -.505E-13 -.119E+03   0.914E-06 -.224E-05 -.134E+01
   -.320E-05 -.644E-05 -.261E-02   0.130E-12 0.801E-13 0.859E-03   0.370E-05 0.689E-05 -.376E-02
   0.124E-05 0.163E-05 -.120E+03   -.465E-13 -.300E-13 0.119E+03   -.130E-05 -.986E-06 0.134E+01
 -----------------------------------------------------------------------------------------------
   -.468E-05 -.371E-05 0.549E-03   -.554E-14 -.486E-15 -.142E-13   0.332E-05 0.366E-05 -.127E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000000     -0.000000     -0.001387
      2.85746      1.64976      2.34716         0.000000     -0.000000     -0.001520
      0.00000      0.00000      4.69438        -0.000000      0.000000      0.002906
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000000     -0.013297


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.16062094 eV

  energy  without entropy=       -8.15754708  energy(sigma->0) =       -8.15959632
 
 d Force = 0.6034214E-05[ 0.321E-05, 0.886E-05]  d Energy = 0.2262824E-04-0.166E-04
 d Force = 0.2211844E+00[ 0.221E+00, 0.221E+00]  d Ewald  = 0.2211844E+00-0.141E-08


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


    POTLOK:  cpu time      1.7845: real time      1.7935


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.519E-06   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.9371
 eigenvalue spectrum of G is  1.9371


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time    132.4272: real time    135.2751
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    43121. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        658. kBytes
   fftplans  :       3398. kBytes
   grid      :       2443. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:       1969. kBytes
   wavefun   :       2901. kBytes
   fock_wrk  :       1742. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     2006.276
                            User time (sec):     1899.262
                          System time (sec):      107.014
                         Elapsed time (sec):     2317.243
  
                   Maximum memory used (kb):      256176.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        42920
                          Major page faults:          137
                 Voluntary context switches:          641
