 vasp.6.3.2 27Jun22 (build Feb 06 2023 14:45:50) complex                        
  
 executed on             LinuxIFC date 2023.02.23  15:23:53
 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  0.000  0.000  0.000-   2 2.86   2 2.86   2 2.86
   2  0.333  0.333  0.137-   1 2.86   1 2.86   1 2.86   3 2.86   3 2.86   3 2.86
   3  0.667  0.667  0.274-   4 2.86   4 2.86   4 2.86   2 2.86   2 2.86   2 2.86
   4  0.000  0.000  0.412-   3 2.86   3 2.86   3 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 :     120.2050

  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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.000000000
     0.333333333  0.333333333  0.137247040
     0.666666667  0.666666667  0.274494080
     0.000000000  0.000000000  0.411741120

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

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

 
 
 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  0.058825888     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.067350061  0.067350061  0.058825888

  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 =      4
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  44800
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX= 116228
   dimension x,y,z NGX =    20 NGY =   20 NGZ =  112
   dimension x,y,z NGXF=    40 NGYF=   40 NGZF=  224
   support grid    NGXF=    80 NGYF=   80 NGZF=  448
   ions per type =               4
   NGX,Y,Z   is equivalent  to a cutoff of  11.64, 11.64, 10.95 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  23.27, 23.27, 21.91 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 27.72*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 =      12.0000    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.               =      30.05       202.80
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.759442  1.435137  7.847184  0.576752
  Thomas-Fermi vector in A             =   1.858237
 
 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            6
 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 :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  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) 
   0.00000000  0.00000000  0.00000000
   0.33333333  0.33333333  0.13724704
   0.66666667  0.66666667  0.27449408
   0.00000000  0.00000000  0.41174112
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   1.42872988  0.82487758  2.33310613
   2.85745977  1.64975517  4.66621226
   0.00000000  0.00000000  6.99931839
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:    2203
 k-point   2 :   0.1667 0.0000 0.0000  plane waves:    2192
 k-point   3 :   0.1667 0.1667 0.0000  plane waves:    2192
 k-point   4 :   0.0000 0.1667 0.0000  plane waves:    2192
 k-point   5 :   0.3333-0.0000 0.0000  plane waves:    2192
 k-point   6 :   0.3333 0.3333 0.0000  plane waves:    2192
 k-point   7 :   0.0000 0.3333 0.0000  plane waves:    2192
 k-point   8 :   0.5000 0.0000 0.0000  plane waves:    2188
 k-point   9 :   0.5000 0.5000 0.0000  plane waves:    2188
 k-point  10 :   0.0000 0.5000 0.0000  plane waves:    2188
 k-point  11 :   0.3333 0.1667 0.0000  plane waves:    2187
 k-point  12 :   0.1667 0.3333 0.0000  plane waves:    2187
 k-point  13 :  -0.1667 0.1667 0.0000  plane waves:    2187
 k-point  14 :   0.5000 0.1667 0.0000  plane waves:    2179
 k-point  15 :   0.3333 0.5000 0.0000  plane waves:    2179
 k-point  16 :  -0.1667 0.3333 0.0000  plane waves:    2179
 k-point  17 :   0.3333-0.1667 0.0000  plane waves:    2179
 k-point  18 :  -0.1667 0.5000 0.0000  plane waves:    2179
 k-point  19 :   0.5000-0.3333 0.0000  plane waves:    2179
 k-point  20 :  -0.3333 0.3333 0.0000  plane waves:    2118

 maximum and minimum number of plane-waves per node :       572      502

 maximum number of plane-waves:      2203
 maximum index in each direction: 
   IXMAX=    4   IYMAX=    4   IZMAX=   27
   IXMIN=   -5   IYMIN=   -5   IZMIN=  -27


 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 = 84

 
 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   :        356.20 KBytes
  max/ min on nodes  :        105.75         72.14

 Maximum index for augmentation-charges in exchange          392
  SETUP_FOCK is finished

 total amount of memory used by VASP MPI-rank0    41193. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        779. kBytes
   fftplans  :       3956. kBytes
   grid      :       2848. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:        216. kBytes
   wavefun   :       3384. kBytes
 
     INWAV:  cpu time      0.1305: real time      0.1315
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ = 55
  (NGX  = 40   NGY  = 40   NGZ  =224)
  gives a total of   4455 points

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


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


 Maximum index for augmentation-charges         7130 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.359
 Maximum number of real-space cells 5x 5x 1
 Maximum number of reciprocal cells 2x 2x 8

    FEWALD:  cpu time      0.0026: real time      0.0026


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


vdW kernel read from vdw_kernel.bindat
  0.0000  0.2424  0.5071  0.7962  1.1119  1.4567  1.8333  2.2446  2.6937  3.1842
  3.7199  4.3049  4.9438  5.6415  6.4036  7.2358  8.1446  9.1372 10.2212 11.4050
 12.6979 14.1099 15.6519 17.3360 19.1751 21.1837 23.3773 25.7729 28.3892 31.2465
 34.3669 37.7748 41.4965 45.5611 50.0000
 
    POTLOK:  cpu time      1.1924: real time      1.2010
    SETDIJ:  cpu time      1.2330: real time      1.2389
    TRIAL :  cpu time     21.8789: real time     22.0629
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0901: real time      0.0911
    --------------------------------------------
      LOOP:  cpu time     24.3968: real time     24.6506

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1025246E+02  (-0.1240352E+00)
 number of electron      12.0000000 magnetization       0.0000246
 augmentation part       -0.1707571 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.31108487
  -exchange      EXHF   =        26.45821787
  -V(xc)+E(xc)   XCENC  =       -66.98263223
  PAW double counting   =       339.13805468     -258.39176806
  entropy T*S    EENTRO =        -0.00838310
  eigenvalues    EBANDS =       -34.66529394
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.25245736 eV

  energy without entropy =      -10.24407426  energy(sigma->0) =      -10.24966299
  exchange ACFDT corr.  =        -0.02662557  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6464: real time      0.6514
    SETDIJ:  cpu time      1.2369: real time      1.2425
    TRIAL :  cpu time     21.9316: real time     22.1178
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0901: real time      0.0913
    --------------------------------------------
      LOOP:  cpu time     23.9068: real time     24.1048

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1151026E+00  (-0.1565208E+00)
 number of electron      12.0000000 magnetization       0.0000270
 augmentation part       -0.1484261 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -507.75256337
  -exchange      EXHF   =        26.45616410
  -V(xc)+E(xc)   XCENC  =       -66.96429137
  PAW double counting   =       497.36047007     -416.59879191
  entropy T*S    EENTRO =        -0.00746971
  eigenvalues    EBANDS =       -35.37140717
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.36755998 eV

  energy without entropy =      -10.36009027  energy(sigma->0) =      -10.36507008
  exchange ACFDT corr.  =        -0.02527688  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6463: real time      0.6511
    SETDIJ:  cpu time      1.2355: real time      1.2412
    TRIAL :  cpu time     21.9106: real time     22.0950
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0895: real time      0.0905
    --------------------------------------------
      LOOP:  cpu time     23.8836: real time     24.0795

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1404085E+00  (-0.1408823E+00)
 number of electron      12.0000000 magnetization       0.0000301
 augmentation part       -0.1252898 magnetization       0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -507.28629521
  -exchange      EXHF   =        26.45783071
  -V(xc)+E(xc)   XCENC  =       -66.93891118
  PAW double counting   =       975.04589219     -894.26513504
  entropy T*S    EENTRO =        -0.00675151
  eigenvalues    EBANDS =       -36.02512302
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.50796850 eV

  energy without entropy =      -10.50121699  energy(sigma->0) =      -10.50571800
  exchange ACFDT corr.  =        -0.02381465  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6467: real time      0.6520
    SETDIJ:  cpu time      1.2390: real time      1.2446
    TRIAL :  cpu time     21.8811: real time     22.0701
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0888: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time     23.8571: real time     24.0578

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1260375E+00  (-0.1173828E+00)
 number of electron      12.0000000 magnetization       0.0000340
 augmentation part       -0.1041305 magnetization       0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -507.20479764
  -exchange      EXHF   =        26.46563019
  -V(xc)+E(xc)   XCENC  =       -66.91507473
  PAW double counting   =      2104.17294135    -2023.37717830
  entropy T*S    EENTRO =        -0.00620626
  eigenvalues    EBANDS =       -36.28001811
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.63400599 eV

  energy without entropy =      -10.62779973  energy(sigma->0) =      -10.63193724
  exchange ACFDT corr.  =        -0.02266712  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6451: real time      0.6504
    SETDIJ:  cpu time      1.2333: real time      1.2387
    TRIAL :  cpu time     21.8155: real time     22.0099
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0885: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     23.7840: real time     23.9901

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1063220E+00  (-0.9780699E-01)
 number of electron      12.0000000 magnetization       0.0000384
 augmentation part       -0.0856999 magnetization       0.0000022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -507.40165563
  -exchange      EXHF   =        26.47671551
  -V(xc)+E(xc)   XCENC  =       -66.89842434
  PAW double counting   =      4284.79874023    -4203.99569732
  entropy T*S    EENTRO =        -0.00572641
  eigenvalues    EBANDS =       -36.22504293
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.74032799 eV

  energy without entropy =      -10.73460158  energy(sigma->0) =      -10.73841918
  exchange ACFDT corr.  =        -0.02177103  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6429: real time      0.6483
    SETDIJ:  cpu time      1.2310: real time      1.2364
    TRIAL :  cpu time     21.8343: real time     22.0256
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0889: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     23.7988: real time     24.0018

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8909496E-01  (-0.7993271E-01)
 number of electron      12.0000000 magnetization       0.0000432
 augmentation part       -0.0696666 magnetization       0.0000021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -507.64251537
  -exchange      EXHF   =        26.48610217
  -V(xc)+E(xc)   XCENC  =       -66.89085979
  PAW double counting   =      7862.45355075    -7781.65108127
  entropy T*S    EENTRO =        -0.00524350
  eigenvalues    EBANDS =       -36.09013579
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.82942295 eV

  energy without entropy =      -10.82417945  energy(sigma->0) =      -10.82767512
  exchange ACFDT corr.  =        -0.02098567  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6441: real time      0.6490
    SETDIJ:  cpu time      1.2326: real time      1.2396
    TRIAL :  cpu time     21.7350: real time     21.9258
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0880: real time      0.0889
    --------------------------------------------
      LOOP:  cpu time     23.7011: real time     23.9047

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7227919E-01  (-0.6187705E-01)
 number of electron      12.0000000 magnetization       0.0000483
 augmentation part       -0.0554242 magnetization       0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -507.79077168
  -exchange      EXHF   =        26.49072096
  -V(xc)+E(xc)   XCENC  =       -66.89072803
  PAW double counting   =     13083.41354566   -13002.61726317
  entropy T*S    EENTRO =        -0.00474396
  eigenvalues    EBANDS =       -36.01320515
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90170214 eV

  energy without entropy =      -10.89695818  energy(sigma->0) =      -10.90012082
  exchange ACFDT corr.  =        -0.02023700  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6480
    SETDIJ:  cpu time      1.2271: real time      1.2328
    TRIAL :  cpu time     21.6977: real time     21.8832
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0896: real time      0.0905
    --------------------------------------------
      LOOP:  cpu time     23.6588: real time     23.8561

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5517115E-01  (-0.4489020E-01)
 number of electron      12.0000000 magnetization       0.0000538
 augmentation part       -0.0425968 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -507.84091599
  -exchange      EXHF   =        26.49099517
  -V(xc)+E(xc)   XCENC  =       -66.89433671
  PAW double counting   =     20103.42412267   -20022.63609577
  entropy T*S    EENTRO =        -0.00424359
  eigenvalues    EBANDS =       -36.00714147
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95687329 eV

  energy without entropy =      -10.95262971  energy(sigma->0) =      -10.95545876
  exchange ACFDT corr.  =        -0.01951416  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6426: real time      0.6478
    SETDIJ:  cpu time      1.2306: real time      1.2360
    TRIAL :  cpu time     21.7126: real time     21.8976
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0890: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.6764: real time     23.8734

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3941823E-01  (-0.3037918E-01)
 number of electron      12.0000000 magnetization       0.0000599
 augmentation part       -0.0312928 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -507.85289748
  -exchange      EXHF   =        26.48965865
  -V(xc)+E(xc)   XCENC  =       -66.89801406
  PAW double counting   =     28936.12500540   -28855.34471876
  entropy T*S    EENTRO =        -0.00375974
  eigenvalues    EBANDS =       -36.02232446
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.99629153 eV

  energy without entropy =      -10.99253179  energy(sigma->0) =      -10.99503828
  exchange ACFDT corr.  =        -0.01883240  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6422: real time      0.6473
    SETDIJ:  cpu time      1.2301: real time      1.2356
    TRIAL :  cpu time     21.7044: real time     21.8911
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0889: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     23.6672: real time     23.8654

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2624598E-01  (-0.1889736E-01)
 number of electron      12.0000000 magnetization       0.0000670
 augmentation part       -0.0219119 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -507.88260608
  -exchange      EXHF   =        26.48923106
  -V(xc)+E(xc)   XCENC  =       -66.89980818
  PAW double counting   =     39209.37205286   -39128.59754866
  entropy T*S    EENTRO =        -0.00330036
  eigenvalues    EBANDS =       -36.01134153
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.02253750 eV

  energy without entropy =      -11.01923715  energy(sigma->0) =      -11.02143739
  exchange ACFDT corr.  =        -0.01820412  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6485
    SETDIJ:  cpu time      1.2348: real time      1.2401
    TRIAL :  cpu time     21.6585: real time     21.8429
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0890: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.6266: real time     23.8230

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1599464E-01  (-0.1064368E-01)
 number of electron      12.0000000 magnetization       0.0000755
 augmentation part       -0.0146988 magnetization       0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -507.94069821
  -exchange      EXHF   =        26.49024002
  -V(xc)+E(xc)   XCENC  =       -66.89992460
  PAW double counting   =     50007.90154375   -49927.13107033
  entropy T*S    EENTRO =        -0.00286864
  eigenvalues    EBANDS =       -35.96656516
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.03853214 eV

  energy without entropy =      -11.03566350  energy(sigma->0) =      -11.03757593
  exchange ACFDT corr.  =        -0.01763093  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6424: real time      0.6477
    SETDIJ:  cpu time      1.2354: real time      1.2408
    TRIAL :  cpu time     21.6341: real time     21.8157
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0895: real time      0.0905
    --------------------------------------------
      LOOP:  cpu time     23.6029: real time     23.7963

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8796299E-02  (-0.5420598E-02)
 number of electron      12.0000000 magnetization       0.0000859
 augmentation part       -0.0095576 magnetization       0.0000024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.00043186
  -exchange      EXHF   =        26.49179151
  -V(xc)+E(xc)   XCENC  =       -66.89958850
  PAW double counting   =     60168.79303135   -60088.02557727
  entropy T*S    EENTRO =        -0.00246832
  eigenvalues    EBANDS =       -35.91492780
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.04732844 eV

  energy without entropy =      -11.04486013  energy(sigma->0) =      -11.04650567
  exchange ACFDT corr.  =        -0.01711050  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6421: real time      0.6478
    SETDIJ:  cpu time      1.2334: real time      1.2388
    TRIAL :  cpu time     21.7011: real time     21.8841
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0887: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     23.6667: real time     23.8617

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4358239E-02  (-0.2498512E-02)
 number of electron      12.0000000 magnetization       0.0000984
 augmentation part       -0.0061480 magnetization       0.0000027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.04027225
  -exchange      EXHF   =        26.49313686
  -V(xc)+E(xc)   XCENC  =       -66.89965214
  PAW double counting   =     68758.60480356   -68677.83982926
  entropy T*S    EENTRO =        -0.00210341
  eigenvalues    EBANDS =       -35.87864789
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05168668 eV

  energy without entropy =      -11.04958328  energy(sigma->0) =      -11.05098555
  exchange ACFDT corr.  =        -0.01664202  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6424: real time      0.6477
    SETDIJ:  cpu time      1.2373: real time      1.2426
    TRIAL :  cpu time     21.6211: real time     21.8014
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0886: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     23.5910: real time     23.7828

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1941314E-02  (-0.1040311E-02)
 number of electron      12.0000000 magnetization       0.0001130
 augmentation part       -0.0040539 magnetization       0.0000028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.06319176
  -exchange      EXHF   =        26.49419260
  -V(xc)+E(xc)   XCENC  =       -66.90016900
  PAW double counting   =     75311.45522023   -75230.69264064
  entropy T*S    EENTRO =        -0.00177670
  eigenvalues    EBANDS =       -35.85617877
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05362800 eV

  energy without entropy =      -11.05185130  energy(sigma->0) =      -11.05303576
  exchange ACFDT corr.  =        -0.01622566  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6478
    SETDIJ:  cpu time      1.2356: real time      1.2415
    TRIAL :  cpu time     21.6177: real time     21.7985
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0887: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time     23.5858: real time     23.7789

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7838265E-03  (-0.4251303E-03)
 number of electron      12.0000000 magnetization       0.0001302
 augmentation part       -0.0028773 magnetization       0.0000029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.08222650
  -exchange      EXHF   =        26.49516395
  -V(xc)+E(xc)   XCENC  =       -66.90076068
  PAW double counting   =     79786.30458350   -79705.54375871
  entropy T*S    EENTRO =        -0.00148956
  eigenvalues    EBANDS =       -35.83687944
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05441182 eV

  energy without entropy =      -11.05292227  energy(sigma->0) =      -11.05391530
  exchange ACFDT corr.  =        -0.01586094  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6419: real time      0.6472
    SETDIJ:  cpu time      1.2309: real time      1.2361
    TRIAL :  cpu time     21.6557: real time     21.8368
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0883: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time     23.6185: real time     23.8115

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3193946E-03  (-0.2068467E-03)
 number of electron      12.0000000 magnetization       0.0001502
 augmentation part       -0.0023027 magnetization       0.0000028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.10204175
  -exchange      EXHF   =        26.49615266
  -V(xc)+E(xc)   XCENC  =       -66.90112770
  PAW double counting   =     82485.29726136   -82404.53773059
  entropy T*S    EENTRO =        -0.00124193
  eigenvalues    EBANDS =       -35.81699839
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05473122 eV

  energy without entropy =      -11.05348929  energy(sigma->0) =      -11.05431724
  exchange ACFDT corr.  =        -0.01554632  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6430: real time      0.6480
    SETDIJ:  cpu time      1.2314: real time      1.2369
    TRIAL :  cpu time     21.6333: real time     21.8147
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0888: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time     23.5982: real time     23.7911

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1662632E-03  (-0.1363571E-03)
 number of electron      12.0000000 magnetization       0.0001737
 augmentation part       -0.0020978 magnetization       0.0000026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.12033740
  -exchange      EXHF   =        26.49712445
  -V(xc)+E(xc)   XCENC  =       -66.90125000
  PAW double counting   =     83872.94102032   -83792.18218359
  entropy T*S    EENTRO =        -0.00103244
  eigenvalues    EBANDS =       -35.79927208
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05489748 eV

  energy without entropy =      -11.05386504  energy(sigma->0) =      -11.05455333
  exchange ACFDT corr.  =        -0.01527934  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6422: real time      0.6475
    SETDIJ:  cpu time      1.2355: real time      1.2408
    TRIAL :  cpu time     21.6795: real time     21.8615
    CORREC:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0891: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.6477: real time     23.8412

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1190183E-03  (-0.1059505E-03)
 number of electron      12.0000000 magnetization       0.0002009
 augmentation part       -0.0020986 magnetization       0.0000022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.13566128
  -exchange      EXHF   =        26.49804749
  -V(xc)+E(xc)   XCENC  =       -66.90122091
  PAW double counting   =     84411.99453479   -84331.23590432
  entropy T*S    EENTRO =        -0.00085859
  eigenvalues    EBANDS =       -35.78502259
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05501650 eV

  energy without entropy =      -11.05415791  energy(sigma->0) =      -11.05473030
  exchange ACFDT corr.  =        -0.01505655  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6435: real time      0.6484
    SETDIJ:  cpu time      1.2363: real time      1.2417
    TRIAL :  cpu time     21.6635: real time     21.8448
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0883: real time      0.0892
    --------------------------------------------
      LOOP:  cpu time     23.6331: real time     23.8256

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9626140E-04  (-0.8319225E-04)
 number of electron      12.0000000 magnetization       0.0002325
 augmentation part       -0.0021982 magnetization       0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.14905386
  -exchange      EXHF   =        26.49890489
  -V(xc)+E(xc)   XCENC  =       -66.90113731
  PAW double counting   =     84471.91070492   -84391.15218233
  entropy T*S    EENTRO =        -0.00071697
  eigenvalues    EBANDS =       -35.77273324
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05511276 eV

  energy without entropy =      -11.05439579  energy(sigma->0) =      -11.05487377
  exchange ACFDT corr.  =        -0.01487369  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6420: real time      0.6473
    SETDIJ:  cpu time      1.2346: real time      1.2399
    TRIAL :  cpu time     21.6009: real time     21.7752
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0886: real time      0.0896
    --------------------------------------------
      LOOP:  cpu time     23.5679: real time     23.7536

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7656027E-04  (-0.6315370E-04)
 number of electron      12.0000000 magnetization       0.0002693
 augmentation part       -0.0023326 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.16124322
  -exchange      EXHF   =        26.49967561
  -V(xc)+E(xc)   XCENC  =       -66.90104968
  PAW double counting   =     84301.34948875   -84220.59105802
  entropy T*S    EENTRO =        -0.00060397
  eigenvalues    EBANDS =       -35.76152855
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05518932 eV

  energy without entropy =      -11.05458535  energy(sigma->0) =      -11.05498800
  exchange ACFDT corr.  =        -0.01472608  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6432: real time      0.6482
    SETDIJ:  cpu time      1.2364: real time      1.2419
    TRIAL :  cpu time     21.5482: real time     21.7231
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0884: real time      0.0894
    --------------------------------------------
      LOOP:  cpu time     23.5176: real time     23.7041

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5836964E-04  (-0.4634124E-04)
 number of electron      12.0000000 magnetization       0.0003120
 augmentation part       -0.0024642 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.17225341
  -exchange      EXHF   =        26.50034896
  -V(xc)+E(xc)   XCENC  =       -66.90096850
  PAW double counting   =     84046.52978773   -83965.77136658
  entropy T*S    EENTRO =        -0.00051581
  eigenvalues    EBANDS =       -35.75143468
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05524769 eV

  energy without entropy =      -11.05473188  energy(sigma->0) =      -11.05507576
  exchange ACFDT corr.  =        -0.01460906  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6476
    SETDIJ:  cpu time      1.2242: real time      1.2296
    TRIAL :  cpu time     21.6019: real time     21.7765
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0884: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time     23.5583: real time     23.7447

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4300257E-04  (-0.3343983E-04)
 number of electron      12.0000000 magnetization       0.0003614
 augmentation part       -0.0025746 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.18224875
  -exchange      EXHF   =        26.50093334
  -V(xc)+E(xc)   XCENC  =       -66.90088930
  PAW double counting   =     83792.40624912   -83711.64783008
  entropy T*S    EENTRO =        -0.00044874
  eigenvalues    EBANDS =       -35.74223196
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05529069 eV

  energy without entropy =      -11.05484195  energy(sigma->0) =      -11.05514111
  exchange ACFDT corr.  =        -0.01451814  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6474
    SETDIJ:  cpu time      1.2355: real time      1.2410
    TRIAL :  cpu time     21.6081: real time     21.7835
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0889: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time     23.5764: real time     23.7631

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3120274E-04  (-0.2429862E-04)
 number of electron      12.0000000 magnetization       0.0004187
 augmentation part       -0.0026578 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.19128145
  -exchange      EXHF   =        26.50144675
  -V(xc)+E(xc)   XCENC  =       -66.90080706
  PAW double counting   =     83582.28921809   -83501.53080914
  entropy T*S    EENTRO =        -0.00039929
  eigenvalues    EBANDS =       -35.73388310
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05532190 eV

  energy without entropy =      -11.05492260  energy(sigma->0) =      -11.05518880
  exchange ACFDT corr.  =        -0.01444907  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6430: real time      0.6483
    SETDIJ:  cpu time      1.2272: real time      1.2326
    TRIAL :  cpu time     21.5681: real time     21.7416
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0879: real time      0.0891
    --------------------------------------------
      LOOP:  cpu time     23.5276: real time     23.7130

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2282321E-04  (-0.1807165E-04)
 number of electron      12.0000000 magnetization       0.0004850
 augmentation part       -0.0027127 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.19947515
  -exchange      EXHF   =        26.50190119
  -V(xc)+E(xc)   XCENC  =       -66.90072745
  PAW double counting   =     83431.02897461   -83350.27053260
  entropy T*S    EENTRO =        -0.00036428
  eigenvalues    EBANDS =       -35.72632878
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05534472 eV

  energy without entropy =      -11.05498044  energy(sigma->0) =      -11.05522329
  exchange ACFDT corr.  =        -0.01439803  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6423: real time      0.6473
    SETDIJ:  cpu time      1.2333: real time      1.2388
    TRIAL :  cpu time     21.6294: real time     21.8046
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0883: real time      0.0892
    --------------------------------------------
      LOOP:  cpu time     23.5947: real time     23.7815

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1707594E-04  (-0.1384329E-04)
 number of electron      12.0000000 magnetization       0.0005617
 augmentation part       -0.0027434 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.20685505
  -exchange      EXHF   =        26.50229909
  -V(xc)+E(xc)   XCENC  =       -66.90065906
  PAW double counting   =     83340.30429804   -83259.54583816
  entropy T*S    EENTRO =        -0.00034095
  eigenvalues    EBANDS =       -35.71948512
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05536180 eV

  energy without entropy =      -11.05502085  energy(sigma->0) =      -11.05524815
  exchange ACFDT corr.  =        -0.01436163  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6423: real time      0.6475
    SETDIJ:  cpu time      1.2314: real time      1.2367
    TRIAL :  cpu time     21.6115: real time     21.7876
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0886: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.5755: real time     23.7635

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1309109E-04  (-0.1082858E-04)
 number of electron      12.0000000 magnetization       0.0006505
 augmentation part       -0.0027551 magnetization       0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.21354787
  -exchange      EXHF   =        26.50264649
  -V(xc)+E(xc)   XCENC  =       -66.90060275
  PAW double counting   =     83299.13328053   -83218.37481735
  entropy T*S    EENTRO =        -0.00032690
  eigenvalues    EBANDS =       -35.71323575
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05537489 eV

  energy without entropy =      -11.05504799  energy(sigma->0) =      -11.05526592
  exchange ACFDT corr.  =        -0.01433697  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6478
    SETDIJ:  cpu time      1.2339: real time      1.2395
    TRIAL :  cpu time     21.6027: real time     21.7783
    CORREC:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0888: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time     23.5696: real time     23.7567

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1019567E-04  (-0.8571721E-05)
 number of electron      12.0000000 magnetization       0.0007532
 augmentation part       -0.0027552 magnetization       0.0000025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.21950049
  -exchange      EXHF   =        26.50294679
  -V(xc)+E(xc)   XCENC  =       -66.90055498
  PAW double counting   =     83293.86676507   -83213.10833823
  entropy T*S    EENTRO =        -0.00032013
  eigenvalues    EBANDS =       -35.70761909
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05538508 eV

  energy without entropy =      -11.05506495  energy(sigma->0) =      -11.05527837
  exchange ACFDT corr.  =        -0.01432157  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6478
    SETDIJ:  cpu time      1.2305: real time      1.2358
    TRIAL :  cpu time     21.5945: real time     21.7722
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.5296: real time     21.7037
    CHARGE:  cpu time      0.0882: real time      0.0891
    --------------------------------------------
      LOOP:  cpu time     45.0870: real time     45.4502

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8001516E-05  (-0.6945106E-05)
 number of electron      12.0000000 magnetization       0.0008719
 augmentation part       -0.0027503 magnetization       0.0000032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.22529030
  -exchange      EXHF   =        26.50344079
  -V(xc)+E(xc)   XCENC  =       -66.90051238
  PAW double counting   =     83308.97888401   -83228.22048612
  entropy T*S    EENTRO =        -0.00031897
  eigenvalues    EBANDS =       -35.70212471
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05539308 eV

  energy without entropy =      -11.05507411  energy(sigma->0) =      -11.05528676
  exchange ACFDT corr.  =        -0.01431341  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   5.1289


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.6117       2 -70.3237       3 -70.3237       4 -70.6117
 
 
 
 E-fermi :   2.7439     XC(G=0):  -4.7746     alpha+bet : -8.1680

 Fermi energy:         2.7438890997

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4174      1.00000
      2     -10.1301      1.00000
      3      -8.0989      1.00000
      4      -5.2907      1.00000
      5      -1.9727      1.00000
      6       1.9849      1.00000
      7       4.5678     -0.00000
      8       6.5513     -0.00000
      9       6.7610     -0.00000
     10      10.8409      0.00000
     11      10.9002      0.00000
     12      15.4988      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5833      1.00000
      2      -9.2933      1.00000
      3      -7.2535      1.00000
      4      -4.4387      1.00000
      5      -1.1347      1.00000
      6       2.7832      0.37091
      7       5.2649     -0.00000
      8       7.2111     -0.00000
      9       7.3979     -0.00000
     10       9.0549      0.00000
     11       9.9675      0.00000
     12      11.5719      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5833      1.00000
      2      -9.2933      1.00000
      3      -7.2535      1.00000
      4      -4.4387      1.00000
      5      -1.1347      1.00000
      6       2.7832      0.37091
      7       5.2649     -0.00000
      8       7.2111     -0.00000
      9       7.3979     -0.00000
     10       9.0549      0.00000
     11       9.9675      0.00000
     12      11.5719      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5833      1.00000
      2      -9.2933      1.00000
      3      -7.2535      1.00000
      4      -4.4387      1.00000
      5      -1.1347      1.00000
      6       2.7832      0.37091
      7       5.2649     -0.00000
      8       7.2111     -0.00000
      9       7.3979     -0.00000
     10       9.0549      0.00000
     11       9.9675      0.00000
     12      11.5719      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0772      1.00000
      2      -6.7757      1.00000
      3      -4.7099      1.00000
      4      -1.9203      1.00000
      5       1.1684      1.00000
      6       2.0899      1.00002
      7       3.3676     -0.00005
      8       5.1852     -0.00000
      9       5.3478     -0.00000
     10       7.4257     -0.00000
     11       7.8005     -0.00000
     12      10.3796      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0772      1.00000
      2      -6.7757      1.00000
      3      -4.7099      1.00000
      4      -1.9203      1.00000
      5       1.1684      1.00000
      6       2.0899      1.00002
      7       3.3676     -0.00005
      8       5.1852     -0.00000
      9       5.3478     -0.00000
     10       7.4257     -0.00000
     11       7.8005     -0.00000
     12      10.3795      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0772      1.00000
      2      -6.7757      1.00000
      3      -4.7099      1.00000
      4      -1.9203      1.00000
      5       1.1684      1.00000
      6       2.0899      1.00002
      7       3.3676     -0.00005
      8       5.1852     -0.00000
      9       5.3478     -0.00000
     10       7.4257     -0.00000
     11       7.8005     -0.00000
     12      10.3796      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8977      1.00000
      2      -3.8867      1.00000
      3      -2.6039      1.00000
      4      -2.5868      1.00000
      5      -0.8433      1.00000
      6       0.0548      1.00000
      7       2.3262      1.00563
      8       2.5626      1.01140
      9       5.2357     -0.00000
     10       5.6304     -0.00000
     11       8.4392      0.00000
     12       9.5270      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8977      1.00000
      2      -3.8867      1.00000
      3      -2.6039      1.00000
      4      -2.5868      1.00000
      5      -0.8433      1.00000
      6       0.0548      1.00000
      7       2.3262      1.00563
      8       2.5626      1.01140
      9       5.2357     -0.00000
     10       5.6304     -0.00000
     11       8.4392      0.00000
     12       9.2861      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8977      1.00000
      2      -3.8867      1.00000
      3      -2.6039      1.00000
      4      -2.5868      1.00000
      5      -0.8433      1.00000
      6       0.0548      1.00000
      7       2.3262      1.00563
      8       2.5626      1.01140
      9       5.2357     -0.00000
     10       5.6304     -0.00000
     11       8.4392      0.00000
     12       9.3186      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9124      1.00000
      2      -7.6162      1.00000
      3      -5.5570      1.00000
      4      -2.7427      1.00000
      5       0.5247      1.00000
      6       4.1516     -0.00000
      7       5.7023     -0.00000
      8       6.1449     -0.00000
      9       6.8861     -0.00000
     10       7.0893     -0.00000
     11       7.2141     -0.00000
     12       8.6808      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9124      1.00000
      2      -7.6162      1.00000
      3      -5.5570      1.00000
      4      -2.7427      1.00000
      5       0.5247      1.00000
      6       4.1516     -0.00000
      7       5.7023     -0.00000
      8       6.1449     -0.00000
      9       6.8861     -0.00000
     10       7.0893     -0.00000
     11       7.2141     -0.00000
     12       8.6808      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9124      1.00000
      2      -7.6162      1.00000
      3      -5.5570      1.00000
      4      -2.7427      1.00000
      5       0.5247      1.00000
      6       4.1516     -0.00000
      7       5.7023     -0.00000
      8       6.1449     -0.00000
      9       6.8861     -0.00000
     10       7.0893     -0.00000
     11       7.2141     -0.00000
     12       8.6808      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5553      1.00000
      2      -4.2515      1.00000
      3      -2.1885      1.00000
      4      -0.6033      1.00000
      5       0.3125      1.00000
      6       1.2129      1.00000
      7       2.9393     -0.02081
      8       3.7587     -0.00000
      9       4.4479     -0.00000
     10       5.3366     -0.00000
     11       6.1041     -0.00000
     12       7.6073     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5553      1.00000
      2      -4.2515      1.00000
      3      -2.1885      1.00000
      4      -0.6033      1.00000
      5       0.3125      1.00000
      6       1.2129      1.00000
      7       2.9393     -0.02081
      8       3.7587     -0.00000
      9       4.4479     -0.00000
     10       5.3366     -0.00000
     11       6.1041     -0.00000
     12       7.6070     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5553      1.00000
      2      -4.2515      1.00000
      3      -2.1885      1.00000
      4      -0.6033      1.00000
      5       0.3125      1.00000
      6       1.2129      1.00000
      7       2.9393     -0.02081
      8       3.7587     -0.00000
      9       4.4479     -0.00000
     10       5.3366     -0.00000
     11       6.1041     -0.00000
     12       7.6058     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5553      1.00000
      2      -4.2515      1.00000
      3      -2.1885      1.00000
      4      -0.6033      1.00000
      5       0.3125      1.00000
      6       1.2129      1.00000
      7       2.9393     -0.02081
      8       3.7587     -0.00000
      9       4.4479     -0.00000
     10       5.3366     -0.00000
     11       6.1041     -0.00000
     12       7.6095     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5553      1.00000
      2      -4.2515      1.00000
      3      -2.1885      1.00000
      4      -0.6033      1.00000
      5       0.3125      1.00000
      6       1.2129      1.00000
      7       2.9393     -0.02081
      8       3.7587     -0.00000
      9       4.4479     -0.00000
     10       5.3366     -0.00000
     11       6.1041     -0.00000
     12       7.6063     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5553      1.00000
      2      -4.2515      1.00000
      3      -2.1885      1.00000
      4      -0.6033      1.00000
      5       0.3125      1.00000
      6       1.2129      1.00000
      7       2.9393     -0.02081
      8       3.7587     -0.00000
      9       4.4479     -0.00000
     10       5.3366     -0.00000
     11       6.1041     -0.00000
     12       7.6070     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.3706      1.00000
      2      -1.3239      1.00000
      3      -1.3239      1.00000
      4      -0.1723      1.00000
      5      -0.1723      1.00000
      6      -0.0934      1.00000
      7       1.6340      1.00000
      8       1.6340      1.00000
      9       3.1692     -0.00545
     10       4.8920     -0.00000
     11       5.1565     -0.00000
     12       5.1565     -0.00000
 Fermi energy:         2.7438890997

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4171      1.00000
      2     -10.1297      1.00000
      3      -8.0984      1.00000
      4      -5.2899      1.00000
      5      -1.9717      1.00000
      6       1.9880      1.00000
      7       4.5683     -0.00000
      8       6.5516     -0.00000
      9       6.7616     -0.00000
     10      10.8413      0.00000
     11      10.9006      0.00000
     12      15.5002      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5830      1.00000
      2      -9.2929      1.00000
      3      -7.2530      1.00000
      4      -4.4380      1.00000
      5      -1.1338      1.00000
      6       2.7858      0.36589
      7       5.2653     -0.00000
      8       7.2113     -0.00000
      9       7.3984     -0.00000
     10       9.0551      0.00000
     11       9.9677      0.00000
     12      11.5722      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5830      1.00000
      2      -9.2929      1.00000
      3      -7.2530      1.00000
      4      -4.4380      1.00000
      5      -1.1338      1.00000
      6       2.7858      0.36589
      7       5.2653     -0.00000
      8       7.2113     -0.00000
      9       7.3984     -0.00000
     10       9.0551      0.00000
     11       9.9677      0.00000
     12      11.5722      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5830      1.00000
      2      -9.2929      1.00000
      3      -7.2530      1.00000
      4      -4.4380      1.00000
      5      -1.1338      1.00000
      6       2.7858      0.36589
      7       5.2653     -0.00000
      8       7.2113     -0.00000
      9       7.3984     -0.00000
     10       9.0551      0.00000
     11       9.9677      0.00000
     12      11.5722      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0769      1.00000
      2      -6.7754      1.00000
      3      -4.7095      1.00000
      4      -1.9199      1.00000
      5       1.1688      1.00000
      6       2.0903      1.00002
      7       3.3678     -0.00005
      8       5.1861     -0.00000
      9       5.3484     -0.00000
     10       7.4258     -0.00000
     11       7.8008     -0.00000
     12      10.3798      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0769      1.00000
      2      -6.7754      1.00000
      3      -4.7095      1.00000
      4      -1.9199      1.00000
      5       1.1688      1.00000
      6       2.0903      1.00002
      7       3.3678     -0.00005
      8       5.1861     -0.00000
      9       5.3484     -0.00000
     10       7.4258     -0.00000
     11       7.8008     -0.00000
     12      10.3794      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0769      1.00000
      2      -6.7754      1.00000
      3      -4.7095      1.00000
      4      -1.9199      1.00000
      5       1.1688      1.00000
      6       2.0903      1.00002
      7       3.3678     -0.00005
      8       5.1861     -0.00000
      9       5.3484     -0.00000
     10       7.4258     -0.00000
     11       7.8008     -0.00000
     12      10.3796      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -3.8865      1.00000
      3      -2.6036      1.00000
      4      -2.5865      1.00000
      5      -0.8431      1.00000
      6       0.0552      1.00000
      7       2.3266      1.00565
      8       2.5629      1.01130
      9       5.2361     -0.00000
     10       5.6306     -0.00000
     11       8.4400      0.00000
     12       9.6695      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -3.8865      1.00000
      3      -2.6036      1.00000
      4      -2.5865      1.00000
      5      -0.8431      1.00000
      6       0.0552      1.00000
      7       2.3266      1.00565
      8       2.5629      1.01130
      9       5.2361     -0.00000
     10       5.6306     -0.00000
     11       8.4400      0.00000
     12       9.6364      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -3.8865      1.00000
      3      -2.6036      1.00000
      4      -2.5865      1.00000
      5      -0.8431      1.00000
      6       0.0552      1.00000
      7       2.3266      1.00565
      8       2.5629      1.01129
      9       5.2361     -0.00000
     10       5.6306     -0.00000
     11       8.4400      0.00000
     12       9.4406      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9121      1.00000
      2      -7.6159      1.00000
      3      -5.5566      1.00000
      4      -2.7422      1.00000
      5       0.5253      1.00000
      6       4.1532     -0.00000
      7       5.7026     -0.00000
      8       6.1452     -0.00000
      9       6.8862     -0.00000
     10       7.0894     -0.00000
     11       7.2144     -0.00000
     12       8.6809      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9121      1.00000
      2      -7.6159      1.00000
      3      -5.5566      1.00000
      4      -2.7422      1.00000
      5       0.5253      1.00000
      6       4.1532     -0.00000
      7       5.7026     -0.00000
      8       6.1452     -0.00000
      9       6.8862     -0.00000
     10       7.0894     -0.00000
     11       7.2144     -0.00000
     12       8.6809      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9121      1.00000
      2      -7.6159      1.00000
      3      -5.5566      1.00000
      4      -2.7422      1.00000
      5       0.5253      1.00000
      6       4.1532     -0.00000
      7       5.7026     -0.00000
      8       6.1452     -0.00000
      9       6.8862     -0.00000
     10       7.0894     -0.00000
     11       7.2144     -0.00000
     12       8.6809      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5550      1.00000
      2      -4.2512      1.00000
      3      -2.1881      1.00000
      4      -0.6030      1.00000
      5       0.3127      1.00000
      6       1.2132      1.00000
      7       2.9396     -0.02090
      8       3.7590     -0.00000
      9       4.4482     -0.00000
     10       5.3368     -0.00000
     11       6.1044     -0.00000
     12       7.6105     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5550      1.00000
      2      -4.2512      1.00000
      3      -2.1881      1.00000
      4      -0.6030      1.00000
      5       0.3127      1.00000
      6       1.2132      1.00000
      7       2.9396     -0.02090
      8       3.7590     -0.00000
      9       4.4482     -0.00000
     10       5.3368     -0.00000
     11       6.1044     -0.00000
     12       7.6106     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5550      1.00000
      2      -4.2512      1.00000
      3      -2.1881      1.00000
      4      -0.6030      1.00000
      5       0.3127      1.00000
      6       1.2132      1.00000
      7       2.9396     -0.02090
      8       3.7590     -0.00000
      9       4.4482     -0.00000
     10       5.3368     -0.00000
     11       6.1044     -0.00000
     12       7.6110     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5550      1.00000
      2      -4.2512      1.00000
      3      -2.1881      1.00000
      4      -0.6030      1.00000
      5       0.3127      1.00000
      6       1.2132      1.00000
      7       2.9396     -0.02090
      8       3.7590     -0.00000
      9       4.4482     -0.00000
     10       5.3368     -0.00000
     11       6.1044     -0.00000
     12       7.6109     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5550      1.00000
      2      -4.2512      1.00000
      3      -2.1881      1.00000
      4      -0.6030      1.00000
      5       0.3127      1.00000
      6       1.2132      1.00000
      7       2.9396     -0.02090
      8       3.7590     -0.00000
      9       4.4482     -0.00000
     10       5.3368     -0.00000
     11       6.1044     -0.00000
     12       7.6107     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5550      1.00000
      2      -4.2512      1.00000
      3      -2.1881      1.00000
      4      -0.6030      1.00000
      5       0.3127      1.00000
      6       1.2132      1.00000
      7       2.9396     -0.02090
      8       3.7590     -0.00000
      9       4.4482     -0.00000
     10       5.3368     -0.00000
     11       6.1044     -0.00000
     12       7.6154     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.3703      1.00000
      2      -1.3236      1.00000
      3      -1.3236      1.00000
      4      -0.1721      1.00000
      5      -0.1721      1.00000
      6      -0.0932      1.00000
      7       1.6342      1.00000
      8       1.6342      1.00000
      9       3.1695     -0.00544
     10       4.8925     -0.00000
     11       5.1567     -0.00000
     12       5.1567     -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
  8.089  13.810   0.000  -0.001  -0.000   0.000  -0.004  -0.000
 13.810  23.570   0.000  -0.002  -0.000   0.000  -0.007  -0.000
  0.000   0.000   1.878   0.000   0.000   5.467   0.000   0.000
 -0.001  -0.002   0.000   1.879  -0.000   0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.774   0.000   0.000
 -0.004  -0.007   0.000   5.470  -0.000   0.000  15.781  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.089  13.810  -0.000  -0.001   0.000  -0.000  -0.004   0.000
 13.810  23.570   0.000  -0.002   0.000   0.000  -0.007   0.000
 -0.000   0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.001  -0.002  -0.000   1.879   0.000  -0.000   5.470   0.000
  0.000   0.000   0.000   0.000   1.878   0.000   0.000   5.467
 -0.000   0.000   5.467  -0.000   0.000  15.774  -0.000   0.000
 -0.004  -0.007  -0.000   5.470   0.000  -0.000  15.781   0.000
  0.000   0.000   0.000   0.000   5.467   0.000   0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
115.020 -61.433  -0.000  -0.267   0.000   0.000   0.008  -0.000
-61.433  32.812   0.000   0.133  -0.000  -0.000  -0.003   0.000
 -0.000   0.000   2.079  -0.000   0.000  -0.322   0.000  -0.000
 -0.267   0.133  -0.000   1.687  -0.000   0.000  -0.259   0.000
  0.000  -0.000   0.000  -0.000   2.079  -0.000   0.000  -0.322
  0.000  -0.000  -0.322   0.000  -0.000   0.050  -0.000   0.000
  0.008  -0.003   0.000  -0.259   0.000  -0.000   0.040  -0.000
 -0.000   0.000  -0.000   0.000  -0.322   0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
  0.004  -0.002   0.000   0.001  -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
  0.001  -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


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.6686: real time     17.7977
    FORNL :  cpu time      0.3088: real time      0.3129
    FORCOR:  cpu time      1.8791: real time      1.8900
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.585E-05 -.305E-05 0.155E+03   0.410E-13 0.244E-13 -.155E+03   -.572E-05 0.244E-05 -.842E+00
   -.748E-06 0.116E-05 0.509E+02   -.130E-12 -.787E-13 -.519E+02   -.759E-06 -.906E-06 0.987E+00
   -.155E-07 0.121E-05 -.509E+02   0.130E-12 0.811E-13 0.519E+02   -.260E-06 -.334E-05 -.987E+00
   -.549E-05 0.508E-05 -.155E+03   -.406E-13 -.220E-13 0.155E+03   0.571E-05 -.421E-05 0.842E+00
 -----------------------------------------------------------------------------------------------
   -.421E-06 0.467E-05 0.912E-04   0.721E-15 0.484E-14 -.284E-13   -.103E-05 -.601E-05 0.148E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000     -0.212730
      1.42873      0.82488      2.33311        -0.000001      0.000000     -0.108852
      2.85746      1.64976      4.66621         0.000001     -0.000001      0.108727
      0.00000      0.00000      6.99932         0.000000      0.000001      0.212856
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.000107


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.05539308 eV

  energy  without entropy=      -11.05507411  energy(sigma->0) =      -11.05528676
 


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


    POTLOK:  cpu time      1.8689: real time      1.8793


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.333E-02   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time      1.0930: real time      1.3533
    FEWALD:  cpu time      0.0003: real time      0.0002
    ORTHCH:  cpu time      0.0149: real time      0.0150
    POTLOK:  cpu time      1.8774: real time      1.8893
    EDDIAG:  cpu time     21.5727: real time     21.7427
    CHARGE:  cpu time      0.0888: real time      0.0897
 writing wavefunctions
     LOOP+:  cpu time    731.0478: real time    737.4122


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


    POTLOK:  cpu time      0.6429: real time      0.6482
    SETDIJ:  cpu time      1.2347: real time      1.2403
    TRIAL :  cpu time     21.5906: real time     21.7631
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0889: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     23.5598: real time     23.7450

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2224122E-03  (-0.2366036E-02)
 number of electron      12.0000000 magnetization       0.0019658
 augmentation part       -0.0029194 magnetization       0.0000055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -506.73229182
  -exchange      EXHF   =        26.49507762
  -V(xc)+E(xc)   XCENC  =       -66.90348772
  PAW double counting   =     83229.98276996   -83149.22384121
  entropy T*S    EENTRO =         0.00044920
  eigenvalues    EBANDS =       -35.05267191
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05516267 eV

  energy without entropy =      -11.05561187  energy(sigma->0) =      -11.05531240
  exchange ACFDT corr.  =        -0.01365450  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6483
    SETDIJ:  cpu time      1.2339: real time      1.2393
    TRIAL :  cpu time     21.6229: real time     21.7979
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0888: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time     23.5899: real time     23.7768

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1597713E-02  (-0.1245207E-02)
 number of electron      12.0000000 magnetization       0.0022101
 augmentation part       -0.0028974 magnetization       0.0000058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -506.20780611
  -exchange      EXHF   =        26.49177790
  -V(xc)+E(xc)   XCENC  =       -66.90455528
  PAW double counting   =     83235.01044718   -83154.25134245
  entropy T*S    EENTRO =         0.00050851
  eigenvalues    EBANDS =       -35.57461031
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05676038 eV

  energy without entropy =      -11.05726890  energy(sigma->0) =      -11.05692989
  exchange ACFDT corr.  =        -0.01361072  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6415: real time      0.6469
    SETDIJ:  cpu time      1.2334: real time      1.2388
    TRIAL :  cpu time     21.6442: real time     21.8192
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0892: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.6099: real time     23.7966

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8171053E-03  (-0.6817431E-03)
 number of electron      12.0000000 magnetization       0.0025250
 augmentation part       -0.0028920 magnetization       0.0000066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -505.86167218
  -exchange      EXHF   =        26.48924956
  -V(xc)+E(xc)   XCENC  =       -66.90537249
  PAW double counting   =     83243.71644835   -83162.95719966
  entropy T*S    EENTRO =         0.00056610
  eigenvalues    EBANDS =       -35.91841908
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05757749 eV

  energy without entropy =      -11.05814359  energy(sigma->0) =      -11.05776619
  exchange ACFDT corr.  =        -0.01355863  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6426: real time      0.6479
    SETDIJ:  cpu time      1.2325: real time      1.2378
    TRIAL :  cpu time     21.6406: real time     21.8144
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0896: real time      0.0905
    --------------------------------------------
      LOOP:  cpu time     23.6069: real time     23.7924

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4518442E-03  (-0.3781051E-03)
 number of electron      12.0000000 magnetization       0.0029057
 augmentation part       -0.0028931 magnetization       0.0000075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -505.90602826
  -exchange      EXHF   =        26.48888440
  -V(xc)+E(xc)   XCENC  =       -66.90550514
  PAW double counting   =     83254.94691922   -83174.18778824
  entropy T*S    EENTRO =         0.00061349
  eigenvalues    EBANDS =       -35.87395692
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05802933 eV

  energy without entropy =      -11.05864282  energy(sigma->0) =      -11.05823383
  exchange ACFDT corr.  =        -0.01351194  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6434: real time      0.6488
    SETDIJ:  cpu time      1.2340: real time      1.2397
    TRIAL :  cpu time     21.6145: real time     21.7905
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0886: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     23.5822: real time     23.7701

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2585244E-03  (-0.1703949E-03)
 number of electron      12.0000000 magnetization       0.0033550
 augmentation part       -0.0028912 magnetization       0.0000085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -506.10280350
  -exchange      EXHF   =        26.48962367
  -V(xc)+E(xc)   XCENC  =       -66.90528034
  PAW double counting   =     83270.34490966   -83189.58587079
  entropy T*S    EENTRO =         0.00064912
  eigenvalues    EBANDS =       -35.67835955
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05828786 eV

  energy without entropy =      -11.05893698  energy(sigma->0) =      -11.05850423
  exchange ACFDT corr.  =        -0.01347536  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6416: real time      0.6469
    SETDIJ:  cpu time      1.2315: real time      1.2370
    TRIAL :  cpu time     21.6612: real time     21.8354
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0894: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.6258: real time     23.8116

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1040638E-03  (-0.9022343E-04)
 number of electron      12.0000000 magnetization       0.0038798
 augmentation part       -0.0028830 magnetization       0.0000095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -506.20990963
  -exchange      EXHF   =        26.49020700
  -V(xc)+E(xc)   XCENC  =       -66.90509310
  PAW double counting   =     83289.52941392   -83208.77048174
  entropy T*S    EENTRO =         0.00067664
  eigenvalues    EBANDS =       -35.57205699
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05839192 eV

  energy without entropy =      -11.05906856  energy(sigma->0) =      -11.05861747
  exchange ACFDT corr.  =        -0.01344753  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6422: real time      0.6476
    SETDIJ:  cpu time      1.2227: real time      1.2282
    TRIAL :  cpu time     21.6156: real time     21.7901
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0888: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     23.5709: real time     23.7572

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6731722E-04  (-0.5845722E-04)
 number of electron      12.0000000 magnetization       0.0044896
 augmentation part       -0.0028717 magnetization       0.0000107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -506.18297623
  -exchange      EXHF   =        26.49021027
  -V(xc)+E(xc)   XCENC  =       -66.90508352
  PAW double counting   =     83311.14444042   -83230.38556155
  entropy T*S    EENTRO =         0.00070017
  eigenvalues    EBANDS =       -35.59904476
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05845924 eV

  energy without entropy =      -11.05915941  energy(sigma->0) =      -11.05869263
  exchange ACFDT corr.  =        -0.01342475  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6479
    SETDIJ:  cpu time      1.2233: real time      1.2285
    TRIAL :  cpu time     21.6256: real time     21.7995
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0886: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     23.5818: real time     23.7671

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3884519E-04  (-0.3025886E-04)
 number of electron      12.0000000 magnetization       0.0051964
 augmentation part       -0.0028617 magnetization       0.0000123

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -506.11297202
  -exchange      EXHF   =        26.48993102
  -V(xc)+E(xc)   XCENC  =       -66.90516234
  PAW double counting   =     83332.20644091   -83251.44749457
  entropy T*S    EENTRO =         0.00072249
  eigenvalues    EBANDS =       -35.66882075
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05849808 eV

  energy without entropy =      -11.05922057  energy(sigma->0) =      -11.05873891
  exchange ACFDT corr.  =        -0.01340425  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6478
    SETDIJ:  cpu time      1.2223: real time      1.2280
    TRIAL :  cpu time     21.6168: real time     21.7921
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0894: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.5728: real time     23.7600

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2425509E-04  (-0.2462126E-04)
 number of electron      12.0000000 magnetization       0.0060151
 augmentation part       -0.0028539 magnetization       0.0000143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -506.08458513
  -exchange      EXHF   =        26.48976564
  -V(xc)+E(xc)   XCENC  =       -66.90520781
  PAW double counting   =     83350.78300131   -83270.02402845
  entropy T*S    EENTRO =         0.00074449
  eigenvalues    EBANDS =       -35.69706988
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05852234 eV

  energy without entropy =      -11.05926683  energy(sigma->0) =      -11.05877050
  exchange ACFDT corr.  =        -0.01338431  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6421: real time      0.6473
    SETDIJ:  cpu time      1.2232: real time      1.2285
    TRIAL :  cpu time     21.5924: real time     21.7683
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0893: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time     23.5485: real time     23.7359

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1956559E-04  (-0.1584884E-04)
 number of electron      12.0000000 magnetization       0.0069628
 augmentation part       -0.0028477 magnetization       0.0000166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -506.10116721
  -exchange      EXHF   =        26.48976736
  -V(xc)+E(xc)   XCENC  =       -66.90520384
  PAW double counting   =     83366.38759347   -83285.62861590
  entropy T*S    EENTRO =         0.00076568
  eigenvalues    EBANDS =       -35.68053978
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05854190 eV

  energy without entropy =      -11.05930759  energy(sigma->0) =      -11.05879713
  exchange ACFDT corr.  =        -0.01336401  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6421: real time      0.6473
    SETDIJ:  cpu time      1.2213: real time      1.2266
    TRIAL :  cpu time     21.6643: real time     21.8408
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0891: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.6183: real time     23.8062

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1303076E-04  (-0.1110347E-04)
 number of electron      12.0000000 magnetization       0.0080598
 augmentation part       -0.0028426 magnetization       0.0000194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -506.12433217
  -exchange      EXHF   =        26.48980555
  -V(xc)+E(xc)   XCENC  =       -66.90519247
  PAW double counting   =     83379.14326395   -83298.38427316
  entropy T*S    EENTRO =         0.00078566
  eigenvalues    EBANDS =       -35.65747183
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05855493 eV

  energy without entropy =      -11.05934060  energy(sigma->0) =      -11.05881682
  exchange ACFDT corr.  =        -0.01334315  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6420: real time      0.6472
    SETDIJ:  cpu time      1.2223: real time      1.2276
    TRIAL :  cpu time     21.6632: real time     21.8379
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0891: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.6181: real time     23.8042

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1019771E-04  (-0.1117508E-04)
 number of electron      12.0000000 magnetization       0.0093293
 augmentation part       -0.0028380 magnetization       0.0000228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -506.12943321
  -exchange      EXHF   =        26.48979434
  -V(xc)+E(xc)   XCENC  =       -66.90520047
  PAW double counting   =     83389.68626326   -83308.92726433
  entropy T*S    EENTRO =         0.00080496
  eigenvalues    EBANDS =       -35.65238989
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05856513 eV

  energy without entropy =      -11.05937009  energy(sigma->0) =      -11.05883345
  exchange ACFDT corr.  =        -0.01332146  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  13)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6478
    SETDIJ:  cpu time      1.2194: real time      1.2248
    TRIAL :  cpu time     21.6417: real time     21.8157
    CORREC:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0893: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.5943: real time     23.7800

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1114271E-04  (-0.1253395E-04)
 number of electron      12.0000000 magnetization       0.0107978
 augmentation part       -0.0028340 magnetization       0.0000267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -506.11933749
  -exchange      EXHF   =        26.48973955
  -V(xc)+E(xc)   XCENC  =       -66.90522478
  PAW double counting   =     83398.58049068   -83317.82150418
  entropy T*S    EENTRO =         0.00082484
  eigenvalues    EBANDS =       -35.66242451
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05857628 eV

  energy without entropy =      -11.05940111  energy(sigma->0) =      -11.05885122
  exchange ACFDT corr.  =        -0.01329804  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  14)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6481
    SETDIJ:  cpu time      1.2204: real time      1.2260
    TRIAL :  cpu time     21.6299: real time     21.8024
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0895: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time     23.5844: real time     23.7686

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1290608E-04  (-0.1543223E-04)
 number of electron      12.0000000 magnetization       0.0124958
 augmentation part       -0.0028304 magnetization       0.0000310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -506.10883907
  -exchange      EXHF   =        26.48969474
  -V(xc)+E(xc)   XCENC  =       -66.90524623
  PAW double counting   =     83406.23771841   -83325.47873194
  entropy T*S    EENTRO =         0.00084672
  eigenvalues    EBANDS =       -35.67288943
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05858918 eV

  energy without entropy =      -11.05943590  energy(sigma->0) =      -11.05887142
  exchange ACFDT corr.  =        -0.01327130  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  15)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6479
    SETDIJ:  cpu time      1.2229: real time      1.2286
    TRIAL :  cpu time     21.6471: real time     21.8216
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0890: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.6030: real time     23.7897

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1641100E-04  (-0.2018974E-04)
 number of electron      12.0000000 magnetization       0.0144580
 augmentation part       -0.0028271 magnetization       0.0000359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -506.10628747
  -exchange      EXHF   =        26.48968960
  -V(xc)+E(xc)   XCENC  =       -66.90525599
  PAW double counting   =     83412.98958315   -83332.23059637
  entropy T*S    EENTRO =         0.00087202
  eigenvalues    EBANDS =       -35.67546472
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05860559 eV

  energy without entropy =      -11.05947761  energy(sigma->0) =      -11.05889627
  exchange ACFDT corr.  =        -0.01323924  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  16)  ---------------------------------------


    POTLOK:  cpu time      0.6423: real time      0.6477
    SETDIJ:  cpu time      1.2213: real time      1.2267
    TRIAL :  cpu time     21.6577: real time     21.8333
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0891: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.6119: real time     23.7995

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2157802E-04  (-0.2659182E-04)
 number of electron      12.0000000 magnetization       0.0167244
 augmentation part       -0.0028239 magnetization       0.0000415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -506.10934445
  -exchange      EXHF   =        26.48971206
  -V(xc)+E(xc)   XCENC  =       -66.90525817
  PAW double counting   =     83419.13305902   -83338.37407758
  entropy T*S    EENTRO =         0.00090242
  eigenvalues    EBANDS =       -35.67246957
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05862717 eV

  energy without entropy =      -11.05952959  energy(sigma->0) =      -11.05892798
  exchange ACFDT corr.  =        -0.01319942  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  17)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6476
    SETDIJ:  cpu time      1.2214: real time      1.2271
    TRIAL :  cpu time     21.6350: real time     21.8082
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0883: real time      0.0893
    --------------------------------------------
      LOOP:  cpu time     23.5887: real time     23.7737

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2851435E-04  (-0.3523521E-04)
 number of electron      12.0000000 magnetization       0.0193401
 augmentation part       -0.0028208 magnetization       0.0000481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -506.11199372
  -exchange      EXHF   =        26.48973943
  -V(xc)+E(xc)   XCENC  =       -66.90525934
  PAW double counting   =     83424.81225712   -83344.05327702
  entropy T*S    EENTRO =         0.00094015
  eigenvalues    EBANDS =       -35.66990407
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05865568 eV

  energy without entropy =      -11.05959584  energy(sigma->0) =      -11.05896907
  exchange ACFDT corr.  =        -0.01314881  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  18)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6478
    SETDIJ:  cpu time      1.2201: real time      1.2254
    TRIAL :  cpu time     21.6249: real time     21.7992
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0890: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time     23.5781: real time     23.7643

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3783565E-04  (-0.4680717E-04)
 number of electron      12.0000000 magnetization       0.0223557
 augmentation part       -0.0028179 magnetization       0.0000555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -506.11131244
  -exchange      EXHF   =        26.48976547
  -V(xc)+E(xc)   XCENC  =       -66.90526495
  PAW double counting   =     83430.03451715   -83349.27554240
  entropy T*S    EENTRO =         0.00098821
  eigenvalues    EBANDS =       -35.67067601
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05869352 eV

  energy without entropy =      -11.05968173  energy(sigma->0) =      -11.05902292
  exchange ACFDT corr.  =        -0.01308338  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  19)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6481
    SETDIJ:  cpu time      1.2218: real time      1.2277
    TRIAL :  cpu time     21.6258: real time     21.7990
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0890: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.5810: real time     23.7663

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5026613E-04  (-0.6212597E-04)
 number of electron      12.0000000 magnetization       0.0258276
 augmentation part       -0.0028154 magnetization       0.0000638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -506.10856589
  -exchange      EXHF   =        26.48980197
  -V(xc)+E(xc)   XCENC  =       -66.90527256
  PAW double counting   =     83434.65357961   -83353.89461012
  entropy T*S    EENTRO =         0.00105043
  eigenvalues    EBANDS =       -35.67354450
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05874379 eV

  energy without entropy =      -11.05979422  energy(sigma->0) =      -11.05909393
  exchange ACFDT corr.  =        -0.01299784  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  20)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6480
    SETDIJ:  cpu time      1.2214: real time      1.2267
    TRIAL :  cpu time     21.6449: real time     21.8189
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0884: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     23.5989: real time     23.7850

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6668879E-04  (-0.8232060E-04)
 number of electron      12.0000000 magnetization       0.0298172
 augmentation part       -0.0028134 magnetization       0.0000731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -506.10614879
  -exchange      EXHF   =        26.48986495
  -V(xc)+E(xc)   XCENC  =       -66.90527921
  PAW double counting   =     83438.55137835   -83357.79240414
  entropy T*S    EENTRO =         0.00113171
  eigenvalues    EBANDS =       -35.67615156
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05881048 eV

  energy without entropy =      -11.05994218  energy(sigma->0) =      -11.05918771
  exchange ACFDT corr.  =        -0.01288536  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  21)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6474
    SETDIJ:  cpu time      1.2205: real time      1.2260
    TRIAL :  cpu time     21.6446: real time     21.8186
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0894: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time     23.5985: real time     23.7840

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8828186E-04  (-0.1087521E-03)
 number of electron      12.0000000 magnetization       0.0343902
 augmentation part       -0.0028118 magnetization       0.0000835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -506.10484528
  -exchange      EXHF   =        26.48996484
  -V(xc)+E(xc)   XCENC  =       -66.90528291
  PAW double counting   =     83441.73986702   -83360.98089626
  entropy T*S    EENTRO =         0.00123824
  eigenvalues    EBANDS =       -35.67771736
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05889876 eV

  energy without entropy =      -11.06013700  energy(sigma->0) =      -11.05931150
  exchange ACFDT corr.  =        -0.01273713  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  22)  ---------------------------------------


    POTLOK:  cpu time      0.6422: real time      0.6476
    SETDIJ:  cpu time      1.2216: real time      1.2270
    TRIAL :  cpu time     21.6405: real time     21.8142
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0893: real time      0.0906
    --------------------------------------------
      LOOP:  cpu time     23.5951: real time     23.7809

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1164474E-03  (-0.1430656E-03)
 number of electron      12.0000000 magnetization       0.0396143
 augmentation part       -0.0028104 magnetization       0.0000953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -506.10375195
  -exchange      EXHF   =        26.49010798
  -V(xc)+E(xc)   XCENC  =       -66.90528692
  PAW double counting   =     83444.20919395   -83363.45023295
  entropy T*S    EENTRO =         0.00137789
  eigenvalues    EBANDS =       -35.67916304
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05901520 eV

  energy without entropy =      -11.06039309  energy(sigma->0) =      -11.05947450
  exchange ACFDT corr.  =        -0.01254194  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  23)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6478
    SETDIJ:  cpu time      1.2236: real time      1.2292
    TRIAL :  cpu time     21.6332: real time     21.8074
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0897: real time      0.0906
    --------------------------------------------
      LOOP:  cpu time     23.5908: real time     23.7766

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1528653E-03  (-0.1871540E-03)
 number of electron      12.0000000 magnetization       0.0455557
 augmentation part       -0.0028092 magnetization       0.0001086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -506.10192589
  -exchange      EXHF   =        26.49030410
  -V(xc)+E(xc)   XCENC  =       -66.90528958
  PAW double counting   =     83445.99964162   -83365.24068168
  entropy T*S    EENTRO =         0.00156049
  eigenvalues    EBANDS =       -35.68147401
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05916807 eV

  energy without entropy =      -11.06072856  energy(sigma->0) =      -11.05968823
  exchange ACFDT corr.  =        -0.01228565  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  24)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6477
    SETDIJ:  cpu time      1.2215: real time      1.2268
    TRIAL :  cpu time     21.6552: real time     21.8286
    CORREC:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0892: real time      0.0905
    --------------------------------------------
      LOOP:  cpu time     23.6099: real time     23.7950

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1994270E-03  (-0.2430816E-03)
 number of electron      12.0000000 magnetization       0.0522730
 augmentation part       -0.0028082 magnetization       0.0001235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -506.09929276
  -exchange      EXHF   =        26.49057006
  -V(xc)+E(xc)   XCENC  =       -66.90529193
  PAW double counting   =     83447.12719282   -83366.36823018
  entropy T*S    EENTRO =         0.00179803
  eigenvalues    EBANDS =       -35.68475549
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05936750 eV

  energy without entropy =      -11.06116553  energy(sigma->0) =      -11.05996684
  exchange ACFDT corr.  =        -0.01195079  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  25)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6480
    SETDIJ:  cpu time      1.2257: real time      1.2314
    TRIAL :  cpu time     21.6621: real time     21.8380
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0892: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.6216: real time     23.8090

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2580858E-03  (-0.3127320E-03)
 number of electron      12.0000000 magnetization       0.0598095
 augmentation part       -0.0028072 magnetization       0.0001403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -506.09632400
  -exchange      EXHF   =        26.49093023
  -V(xc)+E(xc)   XCENC  =       -66.90529275
  PAW double counting   =     83447.54623392   -83366.78726288
  entropy T*S    EENTRO =         0.00210460
  eigenvalues    EBANDS =       -35.68858763
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05962558 eV

  energy without entropy =      -11.06173018  energy(sigma->0) =      -11.06032712
  exchange ACFDT corr.  =        -0.01151644  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  26)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6482
    SETDIJ:  cpu time      1.2227: real time      1.2280
    TRIAL :  cpu time     21.6335: real time     21.8070
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0889: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     23.5895: real time     23.7744

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3304459E-03  (-0.3972150E-03)
 number of electron      12.0000000 magnetization       0.0681800
 augmentation part       -0.0028063 magnetization       0.0001587

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -506.09314317
  -exchange      EXHF   =        26.49141191
  -V(xc)+E(xc)   XCENC  =       -66.90528921
  PAW double counting   =     83447.44533081   -83366.68636338
  entropy T*S    EENTRO =         0.00249584
  eigenvalues    EBANDS =       -35.69288709
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05995603 eV

  energy without entropy =      -11.06245187  energy(sigma->0) =      -11.06078797
  exchange ACFDT corr.  =        -0.01095865  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  27)  ---------------------------------------


    POTLOK:  cpu time      0.6423: real time      0.6473
    SETDIJ:  cpu time      1.2211: real time      1.2265
    TRIAL :  cpu time     21.6551: real time     21.8295
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0898: real time      0.0908
    --------------------------------------------
      LOOP:  cpu time     23.6099: real time     23.7957

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4170997E-03  (-0.4960499E-03)
 number of electron      12.0000000 magnetization       0.0773548
 augmentation part       -0.0028052 magnetization       0.0001791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -506.08945233
  -exchange      EXHF   =        26.49204164
  -V(xc)+E(xc)   XCENC  =       -66.90528048
  PAW double counting   =     83446.50664344   -83365.74765594
  entropy T*S    EENTRO =         0.00298763
  eigenvalues    EBANDS =       -35.69804480
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06037313 eV

  energy without entropy =      -11.06336076  energy(sigma->0) =      -11.06136901
  exchange ACFDT corr.  =        -0.01025181  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  28)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6486
    SETDIJ:  cpu time      1.2233: real time      1.2286
    TRIAL :  cpu time     21.6477: real time     21.8229
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0889: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     23.6045: real time     23.7914

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5166340E-03  (-0.6058144E-03)
 number of electron      12.0000000 magnetization       0.0872388
 augmentation part       -0.0028038 magnetization       0.0002014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -506.08499524
  -exchange      EXHF   =        26.49284341
  -V(xc)+E(xc)   XCENC  =       -66.90526921
  PAW double counting   =     83445.19418907   -83364.43519377
  entropy T*S    EENTRO =         0.00359342
  eigenvalues    EBANDS =       -35.70433116
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06088976 eV

  energy without entropy =      -11.06448319  energy(sigma->0) =      -11.06208757
  exchange ACFDT corr.  =        -0.00937172  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  29)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6489
    SETDIJ:  cpu time      1.2240: real time      1.2297
    TRIAL :  cpu time     21.6282: real time     21.8022
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0897: real time      0.0906
    --------------------------------------------
      LOOP:  cpu time     23.5874: real time     23.7729

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6243182E-03  (-0.7187460E-03)
 number of electron      12.0000000 magnetization       0.0976504
 augmentation part       -0.0028020 magnetization       0.0002253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -506.07963191
  -exchange      EXHF   =        26.49383458
  -V(xc)+E(xc)   XCENC  =       -66.90525337
  PAW double counting   =     83443.45498606   -83362.69596933
  entropy T*S    EENTRO =         0.00431981
  eigenvalues    EBANDS =       -35.71195303
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06151408 eV

  energy without entropy =      -11.06583389  energy(sigma->0) =      -11.06295402
  exchange ACFDT corr.  =        -0.00830094  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  30)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6481
    SETDIJ:  cpu time      1.2219: real time      1.2272
    TRIAL :  cpu time     21.6338: real time     21.8095
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0890: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.5891: real time     23.7764

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7307814E-03  (-0.8215868E-03)
 number of electron      12.0000000 magnetization       0.1083045
 augmentation part       -0.0027998 magnetization       0.0002499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -506.07319977
  -exchange      EXHF   =        26.49501753
  -V(xc)+E(xc)   XCENC  =       -66.90523432
  PAW double counting   =     83441.27198796   -83360.51296422
  entropy T*S    EENTRO =         0.00516022
  eigenvalues    EBANDS =       -35.72105136
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06224486 eV

  energy without entropy =      -11.06740508  energy(sigma->0) =      -11.06396494
  exchange ACFDT corr.  =        -0.00703676  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  31)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6481
    SETDIJ:  cpu time      1.2234: real time      1.2290
    TRIAL :  cpu time     21.6310: real time     21.8048
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.5882: real time     23.7734

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8213031E-03  (-0.8960238E-03)
 number of electron      12.0000000 magnetization       0.1188117
 augmentation part       -0.0027970 magnetization       0.0002744

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -506.06531102
  -exchange      EXHF   =        26.49636500
  -V(xc)+E(xc)   XCENC  =       -66.90521907
  PAW double counting   =     83438.13391341   -83357.37484934
  entropy T*S    EENTRO =         0.00608729
  eigenvalues    EBANDS =       -35.73200486
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06306616 eV

  energy without entropy =      -11.06915345  energy(sigma->0) =      -11.06509526
  exchange ACFDT corr.  =        -0.00560129  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  32)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6485
    SETDIJ:  cpu time      1.2223: real time      1.2275
    TRIAL :  cpu time     21.6354: real time     21.8085
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0885: real time      0.0894
    --------------------------------------------
      LOOP:  cpu time     23.5908: real time     23.7754

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8770552E-03  (-0.9221100E-03)
 number of electron      12.0000000 magnetization       0.1287031
 augmentation part       -0.0027936 magnetization       0.0002973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -506.05567061
  -exchange      EXHF   =        26.49781510
  -V(xc)+E(xc)   XCENC  =       -66.90521029
  PAW double counting   =     83434.06179314   -83353.30269508
  entropy T*S    EENTRO =         0.00704595
  eigenvalues    EBANDS =       -35.74494227
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06394322 eV

  energy without entropy =      -11.07098917  energy(sigma->0) =      -11.06629187
  exchange ACFDT corr.  =        -0.00405167  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  33)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6482
    SETDIJ:  cpu time      1.2216: real time      1.2272
    TRIAL :  cpu time     21.6286: real time     21.8013
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0893: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time     23.5840: real time     23.7683

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8789745E-03  (-0.8890349E-03)
 number of electron      12.0000000 magnetization       0.1374969
 augmentation part       -0.0027900 magnetization       0.0003166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -506.04292548
  -exchange      EXHF   =        26.49924983
  -V(xc)+E(xc)   XCENC  =       -66.90521710
  PAW double counting   =     83428.29735390   -83347.53824620
  entropy T*S    EENTRO =         0.00795130
  eigenvalues    EBANDS =       -35.76096258
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06482219 eV

  energy without entropy =      -11.07277350  energy(sigma->0) =      -11.06747263
  exchange ACFDT corr.  =        -0.00248473  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  34)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6482
    SETDIJ:  cpu time      1.2218: real time      1.2272
    TRIAL :  cpu time     21.6707: real time     21.8456
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0890: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.6260: real time     23.8123

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8116409E-03  (-0.8340346E-03)
 number of electron      12.0000000 magnetization       0.1448037
 augmentation part       -0.0027841 magnetization       0.0003329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -506.02819123
  -exchange      EXHF   =        26.50054857
  -V(xc)+E(xc)   XCENC  =       -66.90524108
  PAW double counting   =     83419.46088865   -83338.70176239
  entropy T*S    EENTRO =         0.00869725
  eigenvalues    EBANDS =       -35.77870716
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06563384 eV

  energy without entropy =      -11.07433109  energy(sigma->0) =      -11.06853292
  exchange ACFDT corr.  =        -0.00103120  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  35)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6484
    SETDIJ:  cpu time      1.2217: real time      1.2274
    TRIAL :  cpu time     21.6510: real time     21.8258
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0890: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.6065: real time     23.7929

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6496127E-03  (-0.1002285E-02)
 number of electron      12.0000000 magnetization       0.1504546
 augmentation part       -0.0027791 magnetization       0.0003425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -506.00602667
  -exchange      EXHF   =        26.50147537
  -V(xc)+E(xc)   XCENC  =       -66.90531324
  PAW double counting   =     83408.81064979   -83328.05148106
  entropy T*S    EENTRO =         0.00918167
  eigenvalues    EBANDS =       -35.80316439
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06628345 eV

  energy without entropy =      -11.07546512  energy(sigma->0) =      -11.06934401
  exchange ACFDT corr.  =         0.00016724  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  36)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6488
    SETDIJ:  cpu time      1.2214: real time      1.2267
    TRIAL :  cpu time     21.6525: real time     21.8271
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.6080: real time     23.7944

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2961435E-03  (-0.2263259E-02)
 number of electron      12.0000000 magnetization       0.1545921
 augmentation part       -0.0027689 magnetization       0.0003504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -505.98602287
  -exchange      EXHF   =        26.50204541
  -V(xc)+E(xc)   XCENC  =       -66.90538949
  PAW double counting   =     83392.62164099   -83311.86244329
  entropy T*S    EENTRO =         0.00934720
  eigenvalues    EBANDS =       -35.82447151
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06657959 eV

  energy without entropy =      -11.07592679  energy(sigma->0) =      -11.06969533
  exchange ACFDT corr.  =         0.00092727  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  37)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6484
    SETDIJ:  cpu time      1.2202: real time      1.2256
    TRIAL :  cpu time     21.5775: real time     21.7502
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0893: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.5319: real time     23.7162

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4481468E-03  (-0.6246406E-02)
 number of electron      12.0000000 magnetization       0.1576436
 augmentation part       -0.0027640 magnetization       0.0003482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -505.94342980
  -exchange      EXHF   =        26.50174311
  -V(xc)+E(xc)   XCENC  =       -66.90561802
  PAW double counting   =     83375.46726597   -83294.70797000
  entropy T*S    EENTRO =         0.00921926
  eigenvalues    EBANDS =       -35.86634940
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06613145 eV

  energy without entropy =      -11.07535071  energy(sigma->0) =      -11.06920453
  exchange ACFDT corr.  =         0.00099764  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  38)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6484
    SETDIJ:  cpu time      1.2201: real time      1.2254
    TRIAL :  cpu time     21.6638: real time     21.8371
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0893: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.6176: real time     23.8025

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1415455E-02  (-0.1297071E-01)
 number of electron      12.0000000 magnetization       0.1601288
 augmentation part       -0.0027652 magnetization       0.0003353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -505.91251211
  -exchange      EXHF   =        26.50118778
  -V(xc)+E(xc)   XCENC  =       -66.90575113
  PAW double counting   =     83342.43090898   -83261.67153846
  entropy T*S    EENTRO =         0.00889661
  eigenvalues    EBANDS =       -35.89510980
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06471599 eV

  energy without entropy =      -11.07361260  energy(sigma->0) =      -11.06768153
  exchange ACFDT corr.  =         0.00120821  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  39)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6488
    SETDIJ:  cpu time      1.2206: real time      1.2260
    TRIAL :  cpu time     21.6536: real time     21.8288
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.6083: real time     23.7951

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1387528E-02  (-0.1766233E-01)
 number of electron      12.0000000 magnetization       0.1624937
 augmentation part       -0.0027473 magnetization       0.0003394

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -505.88108328
  -exchange      EXHF   =        26.50024352
  -V(xc)+E(xc)   XCENC  =       -66.90604220
  PAW double counting   =     83303.22645989   -83222.46700495
  entropy T*S    EENTRO =         0.00850752
  eigenvalues    EBANDS =       -35.92367755
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06332846 eV

  energy without entropy =      -11.07183598  energy(sigma->0) =      -11.06616430
  exchange ACFDT corr.  =         0.00117627  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  40)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6483
    SETDIJ:  cpu time      1.2203: real time      1.2257
    TRIAL :  cpu time     21.6681: real time     21.8428
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0897: real time      0.0906
    --------------------------------------------
      LOOP:  cpu time     23.6226: real time     23.8089

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7680790E-04  (-0.1831672E-01)
 number of electron      12.0000000 magnetization       0.1649205
 augmentation part       -0.0027831 magnetization       0.0002899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -505.82094410
  -exchange      EXHF   =        26.49900585
  -V(xc)+E(xc)   XCENC  =       -66.90626190
  PAW double counting   =     83257.28974902   -83176.53007750
  entropy T*S    EENTRO =         0.00814410
  eigenvalues    EBANDS =       -35.98211004
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06325165 eV

  energy without entropy =      -11.07139575  energy(sigma->0) =      -11.06596635
  exchange ACFDT corr.  =         0.00106264  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  41)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6481
    SETDIJ:  cpu time      1.2210: real time      1.2264
    TRIAL :  cpu time     21.6625: real time     21.8378
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0890: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.6168: real time     23.8037

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6512814E-03  (-0.2329790E-01)
 number of electron      12.0000000 magnetization       0.1675661
 augmentation part       -0.0027335 magnetization       0.0003234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -505.89816422
  -exchange      EXHF   =        26.49986118
  -V(xc)+E(xc)   XCENC  =       -66.90607132
  PAW double counting   =     83191.44102939   -83110.68154275
  entropy T*S    EENTRO =         0.00786341
  eigenvalues    EBANDS =       -35.90473624
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06260037 eV

  energy without entropy =      -11.07046378  energy(sigma->0) =      -11.06522151
  exchange ACFDT corr.  =         0.00096691  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  42)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6491
    SETDIJ:  cpu time      1.2200: real time      1.2254
    TRIAL :  cpu time     21.6811: real time     21.8566
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0890: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.6353: real time     23.8225

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1976680E-02  (-0.2939791E-01)
 number of electron      12.0000000 magnetization       0.1702640
 augmentation part       -0.0027917 magnetization       0.0002523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -505.68443841
  -exchange      EXHF   =        26.49588017
  -V(xc)+E(xc)   XCENC  =       -66.90712563
  PAW double counting   =     83159.00298704   -83078.24293814
  entropy T*S    EENTRO =         0.00767638
  eigenvalues    EBANDS =       -36.11173164
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06062369 eV

  energy without entropy =      -11.06830007  energy(sigma->0) =      -11.06318248
  exchange ACFDT corr.  =         0.00095102  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  43)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6483
    SETDIJ:  cpu time      1.2198: real time      1.2252
    TRIAL :  cpu time     21.6712: real time     21.8449
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0893: real time      0.0907
    --------------------------------------------
      LOOP:  cpu time     23.6248: real time     23.8104

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1419831E-02  (-0.1990120E-01)
 number of electron      12.0000000 magnetization       0.1731224
 augmentation part       -0.0027632 magnetization       0.0002664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -505.87138111
  -exchange      EXHF   =        26.49901114
  -V(xc)+E(xc)   XCENC  =       -66.90618341
  PAW double counting   =     83071.27679608   -82990.51713956
  entropy T*S    EENTRO =         0.00758468
  eigenvalues    EBANDS =       -35.92970252
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06204352 eV

  energy without entropy =      -11.06962820  energy(sigma->0) =      -11.06457175
  exchange ACFDT corr.  =         0.00100674  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  44)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6483
    SETDIJ:  cpu time      1.2213: real time      1.2268
    TRIAL :  cpu time     21.6443: real time     21.8204
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0894: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time     23.5999: real time     23.7872

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4465618E-02  (-0.4985481E-02)
 number of electron      12.0000000 magnetization       0.1760009
 augmentation part       -0.0027375 magnetization       0.0002789

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -505.76234839
  -exchange      EXHF   =        26.49718264
  -V(xc)+E(xc)   XCENC  =       -66.90690295
  PAW double counting   =     83051.94283994   -82971.18281603
  entropy T*S    EENTRO =         0.00757215
  eigenvalues    EBANDS =       -36.04092852
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06650914 eV

  energy without entropy =      -11.07408129  energy(sigma->0) =      -11.06903319
  exchange ACFDT corr.  =         0.00114602  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  45)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6481
    SETDIJ:  cpu time      1.2210: real time      1.2265
    TRIAL :  cpu time     21.6266: real time     21.8024
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0882: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     23.5800: real time     23.7678

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1936957E-02  (-0.1156799E-02)
 number of electron      12.0000000 magnetization       0.1788573
 augmentation part       -0.0027196 magnetization       0.0002842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -505.77272374
  -exchange      EXHF   =        26.49766083
  -V(xc)+E(xc)   XCENC  =       -66.90676569
  PAW double counting   =     83053.47304603   -82972.71299537
  entropy T*S    EENTRO =         0.00762494
  eigenvalues    EBANDS =       -36.03311979
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06844610 eV

  energy without entropy =      -11.07607104  energy(sigma->0) =      -11.07098774
  exchange ACFDT corr.  =         0.00134154  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  46)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6486
    SETDIJ:  cpu time      1.2199: real time      1.2254
    TRIAL :  cpu time     21.6630: real time     21.8364
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0895: real time      0.0905
    --------------------------------------------
      LOOP:  cpu time     23.6175: real time     23.8025

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1605556E-04  (-0.1559953E-02)
 number of electron      12.0000000 magnetization       0.1816569
 augmentation part       -0.0026844 magnetization       0.0003071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -505.78438181
  -exchange      EXHF   =        26.49802932
  -V(xc)+E(xc)   XCENC  =       -66.90670211
  PAW double counting   =     83073.40160951   -82992.64161012
  entropy T*S    EENTRO =         0.00772959
  eigenvalues    EBANDS =       -36.02191139
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06846215 eV

  energy without entropy =      -11.07619174  energy(sigma->0) =      -11.07103868
  exchange ACFDT corr.  =         0.00157808  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  47)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6483
    SETDIJ:  cpu time      1.2207: real time      1.2261
    TRIAL :  cpu time     21.6180: real time     21.7920
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0890: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.5723: real time     23.7582

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4512074E-03  (-0.4263063E-03)
 number of electron      12.0000000 magnetization       0.1843399
 augmentation part       -0.0026574 magnetization       0.0003233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -505.73785931
  -exchange      EXHF   =        26.49722119
  -V(xc)+E(xc)   XCENC  =       -66.90702964
  PAW double counting   =     83103.55171991   -83022.79160330
  entropy T*S    EENTRO =         0.00787183
  eigenvalues    EBANDS =       -36.06797130
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06891336 eV

  energy without entropy =      -11.07678519  energy(sigma->0) =      -11.07153730
  exchange ACFDT corr.  =         0.00184209  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  48)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6484
    SETDIJ:  cpu time      1.2197: real time      1.2253
    TRIAL :  cpu time     21.6581: real time     21.8352
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0896: real time      0.0906
    --------------------------------------------
      LOOP:  cpu time     23.6124: real time     23.8010

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2073428E-03  (-0.3495614E-03)
 number of electron      12.0000000 magnetization       0.1868831
 augmentation part       -0.0026423 magnetization       0.0003289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -505.72629935
  -exchange      EXHF   =        26.49706075
  -V(xc)+E(xc)   XCENC  =       -66.90712071
  PAW double counting   =     83124.52783173   -83043.76767431
  entropy T*S    EENTRO =         0.00804086
  eigenvalues    EBANDS =       -36.07967013
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06912070 eV

  energy without entropy =      -11.07716156  energy(sigma->0) =      -11.07180099
  exchange ACFDT corr.  =         0.00211744  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  49)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6491
    SETDIJ:  cpu time      1.2198: real time      1.2249
    TRIAL :  cpu time     21.6197: real time     21.7941
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0884: real time      0.0896
    --------------------------------------------
      LOOP:  cpu time     23.5727: real time     23.7591

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1298836E-03  (-0.1697622E-03)
 number of electron      12.0000000 magnetization       0.1892781
 augmentation part       -0.0026278 magnetization       0.0003347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -505.73719904
  -exchange      EXHF   =        26.49734373
  -V(xc)+E(xc)   XCENC  =       -66.90708020
  PAW double counting   =     83135.35827330   -83054.59812605
  entropy T*S    EENTRO =         0.00822806
  eigenvalues    EBANDS =       -36.06938267
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06925059 eV

  energy without entropy =      -11.07747864  energy(sigma->0) =      -11.07199327
  exchange ACFDT corr.  =         0.00239437  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  50)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6482
    SETDIJ:  cpu time      1.2246: real time      1.2300
    TRIAL :  cpu time     21.6485: real time     21.8241
    CORREC:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0894: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.6073: real time     23.7943

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1105647E-03  (-0.1350530E-03)
 number of electron      12.0000000 magnetization       0.1915058
 augmentation part       -0.0026151 magnetization       0.0003393

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -505.72678438
  -exchange      EXHF   =        26.49735080
  -V(xc)+E(xc)   XCENC  =       -66.90713327
  PAW double counting   =     83141.90028739   -83061.14010862
  entropy T*S    EENTRO =         0.00842405
  eigenvalues    EBANDS =       -36.08008062
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06936115 eV

  energy without entropy =      -11.07778521  energy(sigma->0) =      -11.07216917
  exchange ACFDT corr.  =         0.00266646  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  51)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6487
    SETDIJ:  cpu time      1.2214: real time      1.2267
    TRIAL :  cpu time     21.6257: real time     21.7995
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0888: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time     23.5807: real time     23.7659

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7501512E-04  (-0.7676087E-04)
 number of electron      12.0000000 magnetization       0.1935545
 augmentation part       -0.0026079 magnetization       0.0003392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -505.71163458
  -exchange      EXHF   =        26.49726298
  -V(xc)+E(xc)   XCENC  =       -66.90721359
  PAW double counting   =     83144.13484007   -83063.37460405
  entropy T*S    EENTRO =         0.00862098
  eigenvalues    EBANDS =       -36.09539055
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06943617 eV

  energy without entropy =      -11.07805714  energy(sigma->0) =      -11.07230983
  exchange ACFDT corr.  =         0.00292603  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  52)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6476
    SETDIJ:  cpu time      1.2228: real time      1.2284
    TRIAL :  cpu time     21.6216: real time     21.7946
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0897: real time      0.0906
    --------------------------------------------
      LOOP:  cpu time     23.5781: real time     23.7626

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6005223E-04  (-0.6589916E-04)
 number of electron      12.0000000 magnetization       0.1954277
 augmentation part       -0.0026041 magnetization       0.0003363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -505.71106560
  -exchange      EXHF   =        26.49737490
  -V(xc)+E(xc)   XCENC  =       -66.90722918
  PAW double counting   =     83141.89291434   -83061.13265693
  entropy T*S    EENTRO =         0.00881385
  eigenvalues    EBANDS =       -36.09633422
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06949622 eV

  energy without entropy =      -11.07831007  energy(sigma->0) =      -11.07243417
  exchange ACFDT corr.  =         0.00316748  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  53)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6490
    SETDIJ:  cpu time      1.2203: real time      1.2257
    TRIAL :  cpu time     21.6678: real time     21.8423
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0892: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.6221: real time     23.8086

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5026875E-04  (-0.4333922E-04)
 number of electron      12.0000000 magnetization       0.1971328
 augmentation part       -0.0026007 magnetization       0.0003335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -505.71495024
  -exchange      EXHF   =        26.49758447
  -V(xc)+E(xc)   XCENC  =       -66.90721043
  PAW double counting   =     83137.55583737   -83056.79556675
  entropy T*S    EENTRO =         0.00899893
  eigenvalues    EBANDS =       -36.09293424
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06954649 eV

  energy without entropy =      -11.07854542  energy(sigma->0) =      -11.07254613
  exchange ACFDT corr.  =         0.00338891  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  54)  ---------------------------------------


    POTLOK:  cpu time      0.6441: real time      0.6490
    SETDIJ:  cpu time      1.2233: real time      1.2288
    TRIAL :  cpu time     21.6509: real time     21.8256
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0895: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.6092: real time     23.7953

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3647830E-04  (-0.3585596E-04)
 number of electron      12.0000000 magnetization       0.1986767
 augmentation part       -0.0025981 magnetization       0.0003305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -505.71292904
  -exchange      EXHF   =        26.49773989
  -V(xc)+E(xc)   XCENC  =       -66.90720508
  PAW double counting   =     83133.21198252   -83052.45168993
  entropy T*S    EENTRO =         0.00917283
  eigenvalues    EBANDS =       -36.09535975
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06958297 eV

  energy without entropy =      -11.07875579  energy(sigma->0) =      -11.07264057
  exchange ACFDT corr.  =         0.00358957  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  55)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6481
    SETDIJ:  cpu time      1.2213: real time      1.2266
    TRIAL :  cpu time     21.6393: real time     21.8142
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0890: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.5942: real time     23.7806

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3115022E-04  (-0.2809619E-04)
 number of electron      12.0000000 magnetization       0.2000688
 augmentation part       -0.0025967 magnetization       0.0003268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -505.70961826
  -exchange      EXHF   =        26.49786648
  -V(xc)+E(xc)   XCENC  =       -66.90720750
  PAW double counting   =     83128.98769909   -83048.22739902
  entropy T*S    EENTRO =         0.00933339
  eigenvalues    EBANDS =       -36.09900723
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06961412 eV

  energy without entropy =      -11.07894751  energy(sigma->0) =      -11.07272525
  exchange ACFDT corr.  =         0.00376884  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  56)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6478
    SETDIJ:  cpu time      1.2238: real time      1.2296
    TRIAL :  cpu time     21.6371: real time     21.8113
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0893: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.5945: real time     23.7805

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2462848E-04  (-0.2199073E-04)
 number of electron      12.0000000 magnetization       0.2013219
 augmentation part       -0.0025960 magnetization       0.0003228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -505.70935060
  -exchange      EXHF   =        26.49802132
  -V(xc)+E(xc)   XCENC  =       -66.90719886
  PAW double counting   =     83124.77108738   -83044.01078332
  entropy T*S    EENTRO =         0.00947985
  eigenvalues    EBANDS =       -36.09962755
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06963874 eV

  energy without entropy =      -11.07911859  energy(sigma->0) =      -11.07279869
  exchange ACFDT corr.  =         0.00392707  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  57)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6484
    SETDIJ:  cpu time      1.2206: real time      1.2259
    TRIAL :  cpu time     21.6329: real time     21.8074
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.5873: real time     23.7733

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2019934E-04  (-0.1832421E-04)
 number of electron      12.0000000 magnetization       0.2024493
 augmentation part       -0.0025953 magnetization       0.0003192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -505.71124400
  -exchange      EXHF   =        26.49820022
  -V(xc)+E(xc)   XCENC  =       -66.90717930
  PAW double counting   =     83121.18512887   -83040.42482372
  entropy T*S    EENTRO =         0.00961233
  eigenvalues    EBANDS =       -36.09810036
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06965894 eV

  energy without entropy =      -11.07927127  energy(sigma->0) =      -11.07286305
  exchange ACFDT corr.  =         0.00406571  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  58)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6486
    SETDIJ:  cpu time      1.2196: real time      1.2257
    TRIAL :  cpu time     21.6242: real time     21.7982
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0890: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.5778: real time     23.7639

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1687289E-04  (-0.1481065E-04)
 number of electron      12.0000000 magnetization       0.2034637
 augmentation part       -0.0025945 magnetization       0.0003160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -505.71260438
  -exchange      EXHF   =        26.49836558
  -V(xc)+E(xc)   XCENC  =       -66.90715996
  PAW double counting   =     83118.64023619   -83037.87992709
  entropy T*S    EENTRO =         0.00973137
  eigenvalues    EBANDS =       -36.09707798
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06967582 eV

  energy without entropy =      -11.07940718  energy(sigma->0) =      -11.07291961
  exchange ACFDT corr.  =         0.00418671  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  59)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6484
    SETDIJ:  cpu time      1.2211: real time      1.2266
    TRIAL :  cpu time     21.6408: real time     21.8142
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.5956: real time     23.7808

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1384108E-04  (-0.1251809E-04)
 number of electron      12.0000000 magnetization       0.2043766
 augmentation part       -0.0025938 magnetization       0.0003129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -505.71313131
  -exchange      EXHF   =        26.49851200
  -V(xc)+E(xc)   XCENC  =       -66.90714409
  PAW double counting   =     83116.92615680   -83036.16584604
  entropy T*S    EENTRO =         0.00983777
  eigenvalues    EBANDS =       -36.09684788
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06968966 eV

  energy without entropy =      -11.07952743  energy(sigma->0) =      -11.07296891
  exchange ACFDT corr.  =         0.00429202  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  60)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6490
    SETDIJ:  cpu time      1.2197: real time      1.2250
    TRIAL :  cpu time     21.6610: real time     21.8366
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0895: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.6153: real time     23.8024

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1179820E-04  (-0.1049038E-04)
 number of electron      12.0000000 magnetization       0.2051985
 augmentation part       -0.0025933 magnetization       0.0003099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -505.71357101
  -exchange      EXHF   =        26.49864817
  -V(xc)+E(xc)   XCENC  =       -66.90712921
  PAW double counting   =     83115.71265816   -83034.95234682
  entropy T*S    EENTRO =         0.00993257
  eigenvalues    EBANDS =       -36.09667799
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06970146 eV

  energy without entropy =      -11.07963403  energy(sigma->0) =      -11.07301231
  exchange ACFDT corr.  =         0.00438350  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  61)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6480
    SETDIJ:  cpu time      1.2179: real time      1.2236
    TRIAL :  cpu time     21.6461: real time     21.8204
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.5104: real time     21.6823
    CHARGE:  cpu time      0.0887: real time      0.0896
    --------------------------------------------
      LOOP:  cpu time     45.1073: real time     45.4653

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9933574E-05  (-0.8877627E-05)
 number of electron      12.0000000 magnetization       0.2059393
 augmentation part       -0.0025929 magnetization       0.0003070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.46944634
  -Hartree energ DENC   =      -505.71447194
  -exchange      EXHF   =        26.49889684
  -V(xc)+E(xc)   XCENC  =       -66.90711413
  PAW double counting   =     83114.86326375   -83034.10295561
  entropy T*S    EENTRO =         0.01001696
  eigenvalues    EBANDS =       -36.09602261
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06971139 eV

  energy without entropy =      -11.07972835  energy(sigma->0) =      -11.07305037
  exchange ACFDT corr.  =         0.00446294  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.5763


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.6343       2 -70.3769       3 -70.3801       4 -70.6445
 
 
 
 E-fermi :   2.6432     XC(G=0):  -4.7778     alpha+bet : -8.1680

 Fermi energy:         2.6431678633

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4784      1.00000
      2     -10.2158      1.00000
      3      -8.1868      1.00000
      4      -5.4398      1.00000
      5      -2.1332      1.00000
      6       1.5396      1.00000
      7       4.5174     -0.00000
      8       6.5244     -0.00000
      9       6.7002     -0.00000
     10      10.7760      0.00000
     11      10.8756      0.00000
     12      15.4592      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6422      1.00000
      2      -9.3755      1.00000
      3      -7.3342      1.00000
      4      -4.5737      1.00000
      5      -1.2727      1.00000
      6       2.4017      1.03503
      7       5.2265     -0.00000
      8       7.1927     -0.00000
      9       7.3494     -0.00000
     10       9.0151      0.00000
     11       9.9108      0.00000
     12      11.4774      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6422      1.00000
      2      -9.3755      1.00000
      3      -7.3342      1.00000
      4      -4.5737      1.00000
      5      -1.2727      1.00000
      6       2.4017      1.03503
      7       5.2265     -0.00000
      8       7.1927     -0.00000
      9       7.3494     -0.00000
     10       9.0151      0.00000
     11       9.9108      0.00000
     12      11.4774      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6422      1.00000
      2      -9.3755      1.00000
      3      -7.3342      1.00000
      4      -4.5737      1.00000
      5      -1.2727      1.00000
      6       2.4017      1.03503
      7       5.2265     -0.00000
      8       7.1927     -0.00000
      9       7.3494     -0.00000
     10       9.0151      0.00000
     11       9.9108      0.00000
     12      11.4774      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1310      1.00000
      2      -6.8498      1.00000
      3      -4.7739      1.00000
      4      -2.0229      1.00000
      5       1.0955      1.00000
      6       2.0190      1.00005
      7       3.3021     -0.00002
      8       5.0028     -0.00000
      9       5.2748     -0.00000
     10       7.4188     -0.00000
     11       7.7388     -0.00000
     12      10.3349      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1310      1.00000
      2      -6.8498      1.00000
      3      -4.7739      1.00000
      4      -2.0229      1.00000
      5       1.0955      1.00000
      6       2.0190      1.00005
      7       3.3021     -0.00002
      8       5.0028     -0.00000
      9       5.2748     -0.00000
     10       7.4188     -0.00000
     11       7.7388     -0.00000
     12      10.3308      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1310      1.00000
      2      -6.8498      1.00000
      3      -4.7739      1.00000
      4      -2.0229      1.00000
      5       1.0955      1.00000
      6       2.0190      1.00005
      7       3.3021     -0.00002
      8       5.0028     -0.00000
      9       5.2748     -0.00000
     10       7.4188     -0.00000
     11       7.7388     -0.00000
     12      10.3350      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9486      1.00000
      2      -3.9332      1.00000
      3      -2.6729      1.00000
      4      -2.6516      1.00000
      5      -0.8841      1.00000
      6      -0.0020      1.00000
      7       2.2420      1.00808
      8       2.4908      0.96729
      9       5.1670     -0.00000
     10       5.5780     -0.00000
     11       8.3023      0.00000
     12       8.9208      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9486      1.00000
      2      -3.9332      1.00000
      3      -2.6729      1.00000
      4      -2.6516      1.00000
      5      -0.8841      1.00000
      6      -0.0020      1.00000
      7       2.2420      1.00808
      8       2.4908      0.96727
      9       5.1670     -0.00000
     10       5.5780     -0.00000
     11       8.3023      0.00000
     12       8.8779      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9486      1.00000
      2      -3.9332      1.00000
      3      -2.6729      1.00000
      4      -2.6516      1.00000
      5      -0.8841      1.00000
      6      -0.0020      1.00000
      7       2.2420      1.00808
      8       2.4908      0.96728
      9       5.1670     -0.00000
     10       5.5780     -0.00000
     11       8.3023      0.00000
     12       8.8779      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9678      1.00000
      2      -7.6927      1.00000
      3      -5.6257      1.00000
      4      -2.8541      1.00000
      5       0.4247      1.00000
      6       3.8980     -0.00000
      7       5.6471     -0.00000
      8       6.0959     -0.00000
      9       6.8806     -0.00000
     10       7.0394     -0.00000
     11       7.1497     -0.00000
     12       8.6405      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9678      1.00000
      2      -7.6927      1.00000
      3      -5.6257      1.00000
      4      -2.8541      1.00000
      5       0.4247      1.00000
      6       3.8980     -0.00000
      7       5.6471     -0.00000
      8       6.0959     -0.00000
      9       6.8806     -0.00000
     10       7.0394     -0.00000
     11       7.1497     -0.00000
     12       8.6405      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9678      1.00000
      2      -7.6927      1.00000
      3      -5.6257      1.00000
      4      -2.8541      1.00000
      5       0.4247      1.00000
      6       3.8980     -0.00000
      7       5.6471     -0.00000
      8       6.0959     -0.00000
      9       6.8806     -0.00000
     10       7.0394     -0.00000
     11       7.1497     -0.00000
     12       8.6405      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6056      1.00000
      2      -4.3203      1.00000
      3      -2.2426      1.00000
      4      -0.6554      1.00000
      5       0.2477      1.00000
      6       1.1366      1.00000
      7       2.8910     -0.03540
      8       3.7044     -0.00000
      9       4.3828     -0.00000
     10       5.2782     -0.00000
     11       6.0306     -0.00000
     12       7.5244     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6056      1.00000
      2      -4.3203      1.00000
      3      -2.2426      1.00000
      4      -0.6554      1.00000
      5       0.2477      1.00000
      6       1.1366      1.00000
      7       2.8910     -0.03540
      8       3.7044     -0.00000
      9       4.3828     -0.00000
     10       5.2782     -0.00000
     11       6.0306     -0.00000
     12       7.5239     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6056      1.00000
      2      -4.3203      1.00000
      3      -2.2426      1.00000
      4      -0.6554      1.00000
      5       0.2477      1.00000
      6       1.1366      1.00000
      7       2.8910     -0.03540
      8       3.7044     -0.00000
      9       4.3828     -0.00000
     10       5.2782     -0.00000
     11       6.0306     -0.00000
     12       7.5216     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6056      1.00000
      2      -4.3203      1.00000
      3      -2.2426      1.00000
      4      -0.6554      1.00000
      5       0.2477      1.00000
      6       1.1366      1.00000
      7       2.8910     -0.03540
      8       3.7044     -0.00000
      9       4.3828     -0.00000
     10       5.2782     -0.00000
     11       6.0306     -0.00000
     12       7.5285     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6056      1.00000
      2      -4.3203      1.00000
      3      -2.2426      1.00000
      4      -0.6554      1.00000
      5       0.2477      1.00000
      6       1.1366      1.00000
      7       2.8910     -0.03540
      8       3.7044     -0.00000
      9       4.3828     -0.00000
     10       5.2782     -0.00000
     11       6.0306     -0.00000
     12       7.5225     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6056      1.00000
      2      -4.3203      1.00000
      3      -2.2426      1.00000
      4      -0.6554      1.00000
      5       0.2477      1.00000
      6       1.1366      1.00000
      7       2.8910     -0.03540
      8       3.7044     -0.00000
      9       4.3828     -0.00000
     10       5.2782     -0.00000
     11       6.0306     -0.00000
     12       7.5237     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4186      1.00000
      2      -1.3712      1.00000
      3      -1.3705      1.00000
      4      -0.2409      1.00000
      5      -0.2321      1.00000
      6      -0.1574      1.00000
      7       1.5942      1.00000
      8       1.5990      1.00000
      9       3.1087     -0.00238
     10       4.8066     -0.00000
     11       5.0855     -0.00000
     12       5.0926     -0.00000
 Fermi energy:         2.6431678633

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3981      1.00000
      2     -10.1224      1.00000
      3      -8.0687      1.00000
      4      -5.2406      1.00000
      5      -1.9116      1.00000
      6       2.2183      1.00504
      7       4.6234     -0.00000
      8       6.5841     -0.00000
      9       6.8390     -0.00000
     10      10.8742      0.00000
     11      10.9521      0.00000
     12      15.4983      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5649      1.00000
      2      -9.2871      1.00000
      3      -7.2263      1.00000
      4      -4.3934      1.00000
      5      -1.0842      1.00000
      6       2.9804     -0.01961
      7       5.3120     -0.00000
      8       7.2387     -0.00000
      9       7.4655     -0.00000
     10       9.0607      0.00000
     11       9.9558      0.00000
     12      11.5308      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5649      1.00000
      2      -9.2871      1.00000
      3      -7.2263      1.00000
      4      -4.3934      1.00000
      5      -1.0842      1.00000
      6       2.9804     -0.01961
      7       5.3120     -0.00000
      8       7.2387     -0.00000
      9       7.4655     -0.00000
     10       9.0607      0.00000
     11       9.9558      0.00000
     12      11.5308      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5649      1.00000
      2      -9.2871      1.00000
      3      -7.2263      1.00000
      4      -4.3934      1.00000
      5      -1.0842      1.00000
      6       2.9804     -0.01961
      7       5.3120     -0.00000
      8       7.2387     -0.00000
      9       7.4655     -0.00000
     10       9.0607      0.00000
     11       9.9558      0.00000
     12      11.5307      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0609      1.00000
      2      -6.7728      1.00000
      3      -4.6882      1.00000
      4      -1.8825      1.00000
      5       1.1826      1.00000
      6       2.1173      1.00061
      7       3.3633     -0.00000
      8       5.2452     -0.00000
      9       5.3963     -0.00000
     10       7.4501     -0.00000
     11       7.8159     -0.00000
     12      10.3768      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0609      1.00000
      2      -6.7728      1.00000
      3      -4.6882      1.00000
      4      -1.8825      1.00000
      5       1.1826      1.00000
      6       2.1173      1.00061
      7       3.3633     -0.00000
      8       5.2452     -0.00000
      9       5.3963     -0.00000
     10       7.4501     -0.00000
     11       7.8159     -0.00000
     12      10.3646      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0609      1.00000
      2      -6.7728      1.00000
      3      -4.6882      1.00000
      4      -1.8825      1.00000
      5       1.1826      1.00000
      6       2.1173      1.00061
      7       3.3633     -0.00000
      8       5.2452     -0.00000
      9       5.3963     -0.00000
     10       7.4501     -0.00000
     11       7.8159     -0.00000
     12      10.3701      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8915      1.00000
      2      -3.8670      1.00000
      3      -2.6138      1.00000
      4      -2.5790      1.00000
      5      -0.8279      1.00000
      6       0.0658      1.00000
      7       2.3314      1.02462
      8       2.6404      0.55068
      9       5.2501     -0.00000
     10       5.6499     -0.00000
     11       8.4862      0.00000
     12       9.5344      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8915      1.00000
      2      -3.8670      1.00000
      3      -2.6138      1.00000
      4      -2.5790      1.00000
      5      -0.8279      1.00000
      6       0.0658      1.00000
      7       2.3314      1.02462
      8       2.6404      0.55071
      9       5.2501     -0.00000
     10       5.6499     -0.00000
     11       8.4862      0.00000
     12       9.4632      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8915      1.00000
      2      -3.8670      1.00000
      3      -2.6138      1.00000
      4      -2.5790      1.00000
      5      -0.8279      1.00000
      6       0.0658      1.00000
      7       2.3314      1.02462
      8       2.6404      0.55069
      9       5.2501     -0.00000
     10       5.6499     -0.00000
     11       8.4862      0.00000
     12       9.0497      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8956      1.00000
      2      -7.6126      1.00000
      3      -5.5346      1.00000
      4      -2.7055      1.00000
      5       0.5562      1.00000
      6       4.2771     -0.00000
      7       5.7140     -0.00000
      8       6.1537     -0.00000
      9       6.9133     -0.00000
     10       7.0791     -0.00000
     11       7.2049     -0.00000
     12       8.6709      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8956      1.00000
      2      -7.6126      1.00000
      3      -5.5346      1.00000
      4      -2.7055      1.00000
      5       0.5562      1.00000
      6       4.2771     -0.00000
      7       5.7140     -0.00000
      8       6.1537     -0.00000
      9       6.9133     -0.00000
     10       7.0791     -0.00000
     11       7.2049     -0.00000
     12       8.6709      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8956      1.00000
      2      -7.6126      1.00000
      3      -5.5346      1.00000
      4      -2.7055      1.00000
      5       0.5562      1.00000
      6       4.2771     -0.00000
      7       5.7140     -0.00000
      8       6.1537     -0.00000
      9       6.9133     -0.00000
     10       7.0791     -0.00000
     11       7.2049     -0.00000
     12       8.6709      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5414      1.00000
      2      -4.2523      1.00000
      3      -2.1712      1.00000
      4      -0.5896      1.00000
      5       0.3097      1.00000
      6       1.2334      1.00000
      7       2.9475     -0.02692
      8       3.7689     -0.00000
      9       4.4688     -0.00000
     10       5.3371     -0.00000
     11       6.1167     -0.00000
     12       7.6170     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5414      1.00000
      2      -4.2523      1.00000
      3      -2.1712      1.00000
      4      -0.5896      1.00000
      5       0.3097      1.00000
      6       1.2334      1.00000
      7       2.9475     -0.02692
      8       3.7689     -0.00000
      9       4.4688     -0.00000
     10       5.3371     -0.00000
     11       6.1167     -0.00000
     12       7.6170     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5414      1.00000
      2      -4.2523      1.00000
      3      -2.1712      1.00000
      4      -0.5896      1.00000
      5       0.3097      1.00000
      6       1.2334      1.00000
      7       2.9475     -0.02692
      8       3.7689     -0.00000
      9       4.4688     -0.00000
     10       5.3371     -0.00000
     11       6.1167     -0.00000
     12       7.6173     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5414      1.00000
      2      -4.2523      1.00000
      3      -2.1712      1.00000
      4      -0.5896      1.00000
      5       0.3097      1.00000
      6       1.2334      1.00000
      7       2.9475     -0.02692
      8       3.7689     -0.00000
      9       4.4688     -0.00000
     10       5.3371     -0.00000
     11       6.1167     -0.00000
     12       7.6173     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5414      1.00000
      2      -4.2523      1.00000
      3      -2.1712      1.00000
      4      -0.5896      1.00000
      5       0.3097      1.00000
      6       1.2334      1.00000
      7       2.9475     -0.02692
      8       3.7689     -0.00000
      9       4.4688     -0.00000
     10       5.3371     -0.00000
     11       6.1167     -0.00000
     12       7.6171     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5414      1.00000
      2      -4.2523      1.00000
      3      -2.1712      1.00000
      4      -0.5896      1.00000
      5       0.3097      1.00000
      6       1.2334      1.00000
      7       2.9475     -0.02692
      8       3.7689     -0.00000
      9       4.4688     -0.00000
     10       5.3371     -0.00000
     11       6.1167     -0.00000
     12       7.6205     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.3713      1.00000
      2      -1.3079      1.00000
      3      -1.3073      1.00000
      4      -0.1742      1.00000
      5      -0.1661      1.00000
      6      -0.1144      1.00000
      7       1.6323      1.00000
      8       1.6364      1.00000
      9       3.1856     -0.00043
     10       4.9054     -0.00000
     11       5.1671     -0.00000
     12       5.1756     -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
  8.091  13.812  -0.000  -0.001   0.000  -0.000  -0.004   0.000
 13.812  23.574  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.468  -0.000   0.000
 -0.001  -0.002  -0.000   1.879   0.000  -0.000   5.470  -0.000
  0.000   0.000   0.000   0.000   1.878   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.776  -0.000   0.000
 -0.004  -0.006  -0.000   5.470  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.776
 pseudopotential strength for first ion, spin component:           2
  8.090  13.811  -0.000  -0.002  -0.000  -0.000  -0.004  -0.000
 13.811  23.572  -0.000  -0.003  -0.000  -0.000  -0.007  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.775  -0.000   0.000
 -0.004  -0.007  -0.000   5.470  -0.000  -0.000  15.781  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
115.196 -61.530  -0.000  -0.208   0.000   0.000  -0.001  -0.000
-61.530  32.866   0.000   0.101  -0.000  -0.000   0.002   0.000
 -0.000   0.000   2.062  -0.000  -0.000  -0.320   0.000   0.000
 -0.208   0.101  -0.000   1.731   0.000   0.000  -0.265  -0.000
  0.000  -0.000  -0.000   0.000   2.062   0.000   0.000  -0.320
  0.000  -0.000  -0.320   0.000   0.000   0.050  -0.000  -0.000
 -0.001   0.002   0.000  -0.265   0.000  -0.000   0.041   0.000
 -0.000   0.000   0.000  -0.000  -0.320  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
  0.066  -0.041   0.000   0.142   0.000  -0.000  -0.021   0.000
 -0.041   0.025  -0.000  -0.075   0.000   0.000   0.011  -0.000
  0.000  -0.000   0.006   0.000  -0.000  -0.001  -0.000   0.000
  0.142  -0.075   0.000   0.163  -0.000  -0.000  -0.023   0.000
  0.000   0.000  -0.000  -0.000   0.006   0.000   0.000  -0.001
 -0.000   0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000
 -0.021   0.011  -0.000  -0.023   0.000   0.000   0.003  -0.000
  0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.6962: real time     17.8213
    FORNL :  cpu time      0.3055: real time      0.3095
    FORCOR:  cpu time      1.8725: real time      1.8829
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.126E-05 0.579E-05 0.155E+03   0.511E-13 0.326E-13 -.155E+03   -.891E-06 -.575E-05 -.959E+00
   0.862E-05 0.292E-04 0.505E+02   -.141E-12 -.831E-13 -.515E+02   -.104E-04 -.302E-04 0.953E+00
   0.402E-05 0.288E-04 -.508E+02   0.135E-12 0.872E-13 0.518E+02   -.357E-05 -.316E-04 -.910E+00
   0.297E-06 0.246E-05 -.155E+03   -.440E-13 -.319E-13 0.154E+03   -.938E-06 -.282E-05 0.909E+00
 -----------------------------------------------------------------------------------------------
   0.156E-04 0.702E-04 0.735E-02   0.721E-15 0.484E-14 0.000E+00   -.158E-04 -.703E-04 -.722E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000001      0.000001     -0.241058
      1.42873      0.82488      2.32785        -0.000001      0.000000     -0.086367
      2.85746      1.64976      4.67146         0.000001     -0.000001      0.114507
      0.00000      0.00000      7.00959        -0.000001      0.000000      0.212918
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000002      0.000005


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.06971139 eV

  energy  without entropy=      -11.07972835  energy(sigma->0) =      -11.07305037
 
 d Force = 0.3284117E-02[ 0.324E-02, 0.333E-02]  d Energy = 0.1431831E-01-0.110E-01
 d Force = 0.2132363E+01[ 0.213E+01, 0.214E+01]  d Ewald  = 0.2132363E+01-0.525E-06


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


    POTLOK:  cpu time      1.8631: real time      1.8736


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.318E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.3503
 eigenvalue spectrum of G is  3.3503


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


    WAVPRE:  cpu time      0.0054: real time      0.0533
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0165: real time      0.0166
    POTLOK:  cpu time      1.8744: real time      1.8853
    EDDIAG:  cpu time     21.5942: real time     21.7663
    CHARGE:  cpu time      0.0885: real time      0.0894
 writing wavefunctions
     LOOP+:  cpu time   1506.4211: real time   1518.4434


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


    POTLOK:  cpu time      0.6449: real time      0.6504
    SETDIJ:  cpu time      1.2230: real time      1.2281
    TRIAL :  cpu time     21.6889: real time     21.8650
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0886: real time      0.0896
    --------------------------------------------
      LOOP:  cpu time     23.6482: real time     23.8366

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2842981E-01  (-0.2674495E-01)
 number of electron      12.0000000 magnetization       0.2107464
 augmentation part       -0.0034165 magnetization       0.0003444

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.50903228
  -Hartree energ DENC   =      -501.24470374
  -exchange      EXHF   =        26.47729247
  -V(xc)+E(xc)   XCENC  =       -66.91404691
  PAW double counting   =     82321.48722107   -82240.72492566
  entropy T*S    EENTRO =         0.00879479
  eigenvalues    EBANDS =       -33.54909025
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.04127165 eV

  energy without entropy =      -11.05006644  energy(sigma->0) =      -11.04420325
  exchange ACFDT corr.  =         0.00346962  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6431: real time      0.6483
    SETDIJ:  cpu time      1.2206: real time      1.2262
    TRIAL :  cpu time     21.6613: real time     21.8374
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0879: real time      0.0894
    --------------------------------------------
      LOOP:  cpu time     23.6146: real time     23.8030

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1750935E-01  (-0.1318846E-01)
 number of electron      12.0000000 magnetization       0.2109510
 augmentation part       -0.0033197 magnetization       0.0003266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.50903228
  -Hartree energ DENC   =      -499.52569385
  -exchange      EXHF   =        26.46745009
  -V(xc)+E(xc)   XCENC  =       -66.91742952
  PAW double counting   =     82311.30008878   -82230.53731515
  entropy T*S    EENTRO =         0.00888489
  eigenvalues    EBANDS =       -35.27314157
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05878100 eV

  energy without entropy =      -11.06766589  energy(sigma->0) =      -11.06174263
  exchange ACFDT corr.  =         0.00380429  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6431: real time      0.6481
    SETDIJ:  cpu time      1.2181: real time      1.2237
    TRIAL :  cpu time     21.6673: real time     21.8419
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0888: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time     23.6189: real time     23.8050

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8619409E-02  (-0.7437884E-02)
 number of electron      12.0000000 magnetization       0.2116640
 augmentation part       -0.0032686 magnetization       0.0003136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.50903228
  -Hartree energ DENC   =      -498.30035423
  -exchange      EXHF   =        26.45915195
  -V(xc)+E(xc)   XCENC  =       -66.92026125
  PAW double counting   =     82309.70609586   -82228.94297595
  entropy T*S    EENTRO =         0.00871435
  eigenvalues    EBANDS =       -36.49640711
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06740040 eV

  energy without entropy =      -11.07611476  energy(sigma->0) =      -11.07030519
  exchange ACFDT corr.  =         0.00374049  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6430: real time      0.6483
    SETDIJ:  cpu time      1.2185: real time      1.2239
    TRIAL :  cpu time     21.6513: real time     21.8258
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0888: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.6031: real time     23.7895

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4752258E-02  (-0.4127013E-02)
 number of electron      12.0000000 magnetization       0.2124951
 augmentation part       -0.0032479 magnetization       0.0003049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.50903228
  -Hartree energ DENC   =      -498.31492426
  -exchange      EXHF   =        26.45680631
  -V(xc)+E(xc)   XCENC  =       -66.92110850
  PAW double counting   =     82320.82536338   -82240.06234519
  entropy T*S    EENTRO =         0.00851134
  eigenvalues    EBANDS =       -36.48312419
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.07215266 eV

  energy without entropy =      -11.08066400  energy(sigma->0) =      -11.07498977
  exchange ACFDT corr.  =         0.00362336  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6433: real time      0.6483
    SETDIJ:  cpu time      1.2319: real time      1.2375
    TRIAL :  cpu time     21.6470: real time     21.8209
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0888: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time     23.6127: real time     23.7981

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2879966E-02  (-0.1975486E-02)
 number of electron      12.0000000 magnetization       0.2131097
 augmentation part       -0.0032315 magnetization       0.0002988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.50903228
  -Hartree energ DENC   =      -498.90772575
  -exchange      EXHF   =        26.45823818
  -V(xc)+E(xc)   XCENC  =       -66.92068848
  PAW double counting   =     82353.39728379   -82272.63454463
  entropy T*S    EENTRO =         0.00844028
  eigenvalues    EBANDS =       -35.89457251
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.07503263 eV

  energy without entropy =      -11.08347291  energy(sigma->0) =      -11.07784606
  exchange ACFDT corr.  =         0.00348385  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6438: real time      0.6490
    SETDIJ:  cpu time      1.2331: real time      1.2385
    TRIAL :  cpu time     21.6615: real time     21.8368
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0888: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time     23.6288: real time     23.8156

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1157020E-02  (-0.9229651E-03)
 number of electron      12.0000000 magnetization       0.2134825
 augmentation part       -0.0032035 magnetization       0.0002937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.50903228
  -Hartree energ DENC   =      -499.30231467
  -exchange      EXHF   =        26.46011903
  -V(xc)+E(xc)   XCENC  =       -66.92009609
  PAW double counting   =     82412.05334777   -82331.29089287
  entropy T*S    EENTRO =         0.00850203
  eigenvalues    EBANDS =       -35.50325853
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.07618965 eV

  energy without entropy =      -11.08469168  energy(sigma->0) =      -11.07902366
  exchange ACFDT corr.  =         0.00343608  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6430: real time      0.6482
    SETDIJ:  cpu time      1.2303: real time      1.2359
    TRIAL :  cpu time     21.6568: real time     21.8313
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0888: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time     23.6204: real time     23.8066

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6891942E-03  (-0.6400197E-03)
 number of electron      12.0000000 magnetization       0.2137044
 augmentation part       -0.0031660 magnetization       0.0002894

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.50903228
  -Hartree energ DENC   =      -499.29061503
  -exchange      EXHF   =        26.46085203
  -V(xc)+E(xc)   XCENC  =       -66.91986456
  PAW double counting   =     82491.93414934   -82411.17187491
  entropy T*S    EENTRO =         0.00862306
  eigenvalues    EBANDS =       -35.51649316
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.07687884 eV

  energy without entropy =      -11.08550190  energy(sigma->0) =      -11.07975320
  exchange ACFDT corr.  =         0.00348054  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6444: real time      0.6498
    SETDIJ:  cpu time      1.2318: real time      1.2372
    TRIAL :  cpu time     21.6638: real time     21.8382
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0885: real time      0.0894
    --------------------------------------------
      LOOP:  cpu time     23.6301: real time     23.8162

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4140260E-03  (-0.3080578E-03)
 number of electron      12.0000000 magnetization       0.2138994
 augmentation part       -0.0031288 magnetization       0.0002867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.50903228
  -Hartree energ DENC   =      -499.09734408
  -exchange      EXHF   =        26.46064329
  -V(xc)+E(xc)   XCENC  =       -66.91993737
  PAW double counting   =     82578.74400015   -82497.98179370
  entropy T*S    EENTRO =         0.00873084
  eigenvalues    EBANDS =       -35.70994965
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.07729287 eV

  energy without entropy =      -11.08602371  energy(sigma->0) =      -11.08020315
  exchange ACFDT corr.  =         0.00356444  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6431: real time      0.6484
    SETDIJ:  cpu time      1.2276: real time      1.2330
    TRIAL :  cpu time     21.6975: real time     21.8718
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0887: real time      0.0896
    --------------------------------------------
      LOOP:  cpu time     23.6585: real time     23.8444

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2351082E-03  (-0.2305031E-03)
 number of electron      12.0000000 magnetization       0.2141401
 augmentation part       -0.0030963 magnetization       0.0002849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.50903228
  -Hartree energ DENC   =      -498.98577234
  -exchange      EXHF   =        26.46032785
  -V(xc)+E(xc)   XCENC  =       -66.92004190
  PAW double counting   =     82659.58155094   -82578.81927961
  entropy T*S    EENTRO =         0.00879445
  eigenvalues    EBANDS =       -35.82150919
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.07752798 eV

  energy without entropy =      -11.08632243  energy(sigma->0) =      -11.08045946
  exchange ACFDT corr.  =         0.00363830  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6480
    SETDIJ:  cpu time      1.2202: real time      1.2255
    TRIAL :  cpu time     21.6544: real time     21.8302
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0887: real time      0.0896
    --------------------------------------------
      LOOP:  cpu time     23.6075: real time     23.7949

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1729259E-03  (-0.1345912E-03)
 number of electron      12.0000000 magnetization       0.2144008
 augmentation part       -0.0030684 magnetization       0.0002836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.50903228
  -Hartree energ DENC   =      -499.01230255
  -exchange      EXHF   =        26.46025264
  -V(xc)+E(xc)   XCENC  =       -66.92007281
  PAW double counting   =     82730.21537785   -82649.45309132
  entropy T*S    EENTRO =         0.00882915
  eigenvalues    EBANDS =       -35.79512460
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.07770090 eV

  energy without entropy =      -11.08653006  energy(sigma->0) =      -11.08064395
  exchange ACFDT corr.  =         0.00368207  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6437: real time      0.6487
    SETDIJ:  cpu time      1.2300: real time      1.2354
    TRIAL :  cpu time     21.6565: real time     21.8324
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0889: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     23.6206: real time     23.8077

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9918705E-04  (-0.6023632E-04)
 number of electron      12.0000000 magnetization       0.2146221
 augmentation part       -0.0030438 magnetization       0.0002830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.50903228
  -Hartree energ DENC   =      -499.08129320
  -exchange      EXHF   =        26.46028194
  -V(xc)+E(xc)   XCENC  =       -66.92007513
  PAW double counting   =     82791.28230795   -82710.52001205
  entropy T*S    EENTRO =         0.00886281
  eigenvalues    EBANDS =       -35.72630419
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.07780009 eV

  energy without entropy =      -11.08666290  energy(sigma->0) =      -11.08075436
  exchange ACFDT corr.  =         0.00370571  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6429: real time      0.6480
    SETDIJ:  cpu time      1.2324: real time      1.2380
    TRIAL :  cpu time     21.6306: real time     21.8058
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.5964: real time     23.7834

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4216439E-04  (-0.3381041E-04)
 number of electron      12.0000000 magnetization       0.2147878
 augmentation part       -0.0030219 magnetization       0.0002827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.50903228
  -Hartree energ DENC   =      -499.10824840
  -exchange      EXHF   =        26.46025965
  -V(xc)+E(xc)   XCENC  =       -66.92010093
  PAW double counting   =     82845.16045315   -82764.39814662
  entropy T*S    EENTRO =         0.00890380
  eigenvalues    EBANDS =       -35.69938735
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.07784225 eV

  energy without entropy =      -11.08674605  energy(sigma->0) =      -11.08081019
  exchange ACFDT corr.  =         0.00372848  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6441: real time      0.6491
    SETDIJ:  cpu time      1.2220: real time      1.2277
    TRIAL :  cpu time     21.6586: real time     21.8325
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0889: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.6150: real time     23.8009

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2665690E-04  (-0.1859965E-04)
 number of electron      12.0000000 magnetization       0.2149256
 augmentation part       -0.0030037 magnetization       0.0002822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.50903228
  -Hartree energ DENC   =      -499.08601183
  -exchange      EXHF   =        26.46016272
  -V(xc)+E(xc)   XCENC  =       -66.92015195
  PAW double counting   =     82892.54316947   -82811.78085775
  entropy T*S    EENTRO =         0.00894238
  eigenvalues    EBANDS =       -35.72154881
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.07786891 eV

  energy without entropy =      -11.08681129  energy(sigma->0) =      -11.08084970
  exchange ACFDT corr.  =         0.00375612  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6431: real time      0.6484
    SETDIJ:  cpu time      1.2332: real time      1.2388
    TRIAL :  cpu time     21.6727: real time     21.8461
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0879: real time      0.0889
    --------------------------------------------
      LOOP:  cpu time     23.6383: real time     23.8235

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1299266E-04  (-0.8228226E-05)
 number of electron      12.0000000 magnetization       0.2150604
 augmentation part       -0.0029885 magnetization       0.0002819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.50903228
  -Hartree energ DENC   =      -499.05504510
  -exchange      EXHF   =        26.46008275
  -V(xc)+E(xc)   XCENC  =       -66.92019605
  PAW double counting   =     82932.78608749   -82852.02379430
  entropy T*S    EENTRO =         0.00897098
  eigenvalues    EBANDS =       -35.75242451
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.07788190 eV

  energy without entropy =      -11.08685289  energy(sigma->0) =      -11.08087223
  exchange ACFDT corr.  =         0.00378203  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6433: real time      0.6484
    SETDIJ:  cpu time      1.2242: real time      1.2296
    TRIAL :  cpu time     21.6635: real time     21.8387
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.5640: real time     21.7382
    CHARGE:  cpu time      0.0883: real time      0.0892
    --------------------------------------------
      LOOP:  cpu time     45.1854: real time     45.5463

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6425544E-05  (-0.5495837E-05)
 number of electron      12.0000000 magnetization       0.2151916
 augmentation part       -0.0029754 magnetization       0.0002815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.50903228
  -Hartree energ DENC   =      -499.04472028
  -exchange      EXHF   =        26.46013453
  -V(xc)+E(xc)   XCENC  =       -66.92020961
  PAW double counting   =     82966.66539533   -82885.90311876
  entropy T*S    EENTRO =         0.00899193
  eigenvalues    EBANDS =       -35.76275460
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.07788833 eV

  energy without entropy =      -11.08688026  energy(sigma->0) =      -11.08088564
  exchange ACFDT corr.  =         0.00380109  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9150


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5994       2 -70.3663       3 -70.3785       4 -70.6378
 
 
 
 E-fermi :   2.6349     XC(G=0):  -4.7873     alpha+bet : -8.1680

 Fermi energy:         2.6348713454

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4140      1.00000
      2     -10.2055      1.00000
      3      -8.1451      1.00000
      4      -5.4615      1.00000
      5      -2.1274      1.00000
      6       1.4967      1.00000
      7       4.4941     -0.00000
      8       6.5077     -0.00000
      9       6.6691     -0.00000
     10      10.7545      0.00000
     11      10.8563      0.00000
     12      15.5267      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5777      1.00000
      2      -9.3656      1.00000
      3      -7.2923      1.00000
      4      -4.5956      1.00000
      5      -1.2666      1.00000
      6       2.3603      1.03298
      7       5.2034     -0.00000
      8       7.1794     -0.00000
      9       7.3211     -0.00000
     10       9.0701      0.00000
     11       9.9169      0.00000
     12      11.4557      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5777      1.00000
      2      -9.3656      1.00000
      3      -7.2923      1.00000
      4      -4.5956      1.00000
      5      -1.2666      1.00000
      6       2.3603      1.03298
      7       5.2034     -0.00000
      8       7.1794     -0.00000
      9       7.3211     -0.00000
     10       9.0701      0.00000
     11       9.9169      0.00000
     12      11.4556      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5777      1.00000
      2      -9.3656      1.00000
      3      -7.2923      1.00000
      4      -4.5956      1.00000
      5      -1.2666      1.00000
      6       2.3603      1.03298
      7       5.2034     -0.00000
      8       7.1794     -0.00000
      9       7.3211     -0.00000
     10       9.0701      0.00000
     11       9.9169      0.00000
     12      11.4557      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0661      1.00000
      2      -6.8408      1.00000
      3      -4.7317      1.00000
      4      -2.0444      1.00000
      5       1.1141      1.00000
      6       2.0714      1.00027
      7       3.3064     -0.00001
      8       4.9677     -0.00000
      9       5.3079     -0.00000
     10       7.3927     -0.00000
     11       7.7197     -0.00000
     12      10.3851      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0661      1.00000
      2      -6.8408      1.00000
      3      -4.7317      1.00000
      4      -2.0444      1.00000
      5       1.1141      1.00000
      6       2.0714      1.00027
      7       3.3064     -0.00001
      8       4.9677     -0.00000
      9       5.3079     -0.00000
     10       7.3927     -0.00000
     11       7.7197     -0.00000
     12      10.3711      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0661      1.00000
      2      -6.8408      1.00000
      3      -4.7317      1.00000
      4      -2.0444      1.00000
      5       1.1141      1.00000
      6       2.0714      1.00027
      7       3.3064     -0.00001
      8       4.9677     -0.00000
      9       5.3079     -0.00000
     10       7.3927     -0.00000
     11       7.7197     -0.00000
     12      10.3851      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8865      1.00000
      2      -3.8633      1.00000
      3      -2.6666      1.00000
      4      -2.6400      1.00000
      5      -0.8415      1.00000
      6       0.0371      1.00000
      7       2.2238      1.00686
      8       2.4590      1.00168
      9       5.1765     -0.00000
     10       5.5754     -0.00000
     11       8.2635      0.00000
     12       8.8687      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8865      1.00000
      2      -3.8633      1.00000
      3      -2.6666      1.00000
      4      -2.6400      1.00000
      5      -0.8415      1.00000
      6       0.0371      1.00000
      7       2.2237      1.00686
      8       2.4590      1.00167
      9       5.1765     -0.00000
     10       5.5754     -0.00000
     11       8.2635      0.00000
     12       8.8579      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8866      1.00000
      2      -3.8633      1.00000
      3      -2.6666      1.00000
      4      -2.6400      1.00000
      5      -0.8415      1.00000
      6       0.0370      1.00000
      7       2.2237      1.00686
      8       2.4590      1.00165
      9       5.1765     -0.00000
     10       5.5754     -0.00000
     11       8.2635      0.00000
     12       8.8579      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9030      1.00000
      2      -7.6833      1.00000
      3      -5.5836      1.00000
      4      -2.8763      1.00000
      5       0.4317      1.00000
      6       3.8723     -0.00000
      7       5.6905     -0.00000
      8       6.1471     -0.00000
      9       6.8729     -0.00000
     10       7.0445     -0.00000
     11       7.1541     -0.00000
     12       8.6724      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9030      1.00000
      2      -7.6833      1.00000
      3      -5.5836      1.00000
      4      -2.8763      1.00000
      5       0.4317      1.00000
      6       3.8723     -0.00000
      7       5.6905     -0.00000
      8       6.1471     -0.00000
      9       6.8729     -0.00000
     10       7.0444     -0.00000
     11       7.1542     -0.00000
     12       8.6724      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9030      1.00000
      2      -7.6833      1.00000
      3      -5.5836      1.00000
      4      -2.8763      1.00000
      5       0.4317      1.00000
      6       3.8723     -0.00000
      7       5.6905     -0.00000
      8       6.1471     -0.00000
      9       6.8729     -0.00000
     10       7.0445     -0.00000
     11       7.1541     -0.00000
     12       8.6724      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5403      1.00000
      2      -4.3119      1.00000
      3      -2.1999      1.00000
      4      -0.5939      1.00000
      5       0.2445      1.00000
      6       1.1339      1.00000
      7       2.9261     -0.02915
      8       3.7268     -0.00000
      9       4.4227     -0.00000
     10       5.2771     -0.00000
     11       6.0221     -0.00000
     12       7.5085     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5403      1.00000
      2      -4.3119      1.00000
      3      -2.1999      1.00000
      4      -0.5939      1.00000
      5       0.2445      1.00000
      6       1.1339      1.00000
      7       2.9261     -0.02915
      8       3.7268     -0.00000
      9       4.4227     -0.00000
     10       5.2771     -0.00000
     11       6.0221     -0.00000
     12       7.5077     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5403      1.00000
      2      -4.3119      1.00000
      3      -2.1999      1.00000
      4      -0.5939      1.00000
      5       0.2445      1.00000
      6       1.1339      1.00000
      7       2.9261     -0.02915
      8       3.7268     -0.00000
      9       4.4227     -0.00000
     10       5.2771     -0.00000
     11       6.0221     -0.00000
     12       7.5044     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5403      1.00000
      2      -4.3119      1.00000
      3      -2.1999      1.00000
      4      -0.5939      1.00000
      5       0.2445      1.00000
      6       1.1339      1.00000
      7       2.9261     -0.02915
      8       3.7268     -0.00000
      9       4.4227     -0.00000
     10       5.2771     -0.00000
     11       6.0221     -0.00000
     12       7.5146     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5403      1.00000
      2      -4.3119      1.00000
      3      -2.1999      1.00000
      4      -0.5939      1.00000
      5       0.2445      1.00000
      6       1.1339      1.00000
      7       2.9261     -0.02915
      8       3.7268     -0.00000
      9       4.4227     -0.00000
     10       5.2771     -0.00000
     11       6.0221     -0.00000
     12       7.5058     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5403      1.00000
      2      -4.3119      1.00000
      3      -2.1999      1.00000
      4      -0.5939      1.00000
      5       0.2445      1.00000
      6       1.1339      1.00000
      7       2.9261     -0.02915
      8       3.7268     -0.00000
      9       4.4227     -0.00000
     10       5.2771     -0.00000
     11       6.0221     -0.00000
     12       7.5075     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.3607      1.00000
      2      -1.3038      1.00000
      3      -1.2996      1.00000
      4      -0.2403      1.00000
      5      -0.2075      1.00000
      6      -0.1517      1.00000
      7       1.6295      1.00000
      8       1.6486      1.00000
      9       3.1434     -0.00091
     10       4.7942     -0.00000
     11       5.0441     -0.00000
     12       5.0705     -0.00000
 Fermi energy:         2.6348713454

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3287      1.00000
      2     -10.1076      1.00000
      3      -8.0237      1.00000
      4      -5.2496      1.00000
      5      -1.9007      1.00000
      6       2.1814      1.00313
      7       4.6005     -0.00000
      8       6.5686     -0.00000
      9       6.8112     -0.00000
     10      10.8512      0.00000
     11      10.9399      0.00000
     12      15.5656      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4954      1.00000
      2      -9.2726      1.00000
      3      -7.1811      1.00000
      4      -4.4021      1.00000
      5      -1.0733      1.00000
      6       2.9445     -0.02525
      7       5.2893     -0.00000
      8       7.2267     -0.00000
      9       7.4403     -0.00000
     10       9.1188      0.00000
     11       9.9645      0.00000
     12      11.5170      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4954      1.00000
      2      -9.2726      1.00000
      3      -7.1811      1.00000
      4      -4.4021      1.00000
      5      -1.0733      1.00000
      6       2.9445     -0.02525
      7       5.2893     -0.00000
      8       7.2267     -0.00000
      9       7.4403     -0.00000
     10       9.1188      0.00000
     11       9.9645      0.00000
     12      11.5170      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4954      1.00000
      2      -9.2726      1.00000
      3      -7.1811      1.00000
      4      -4.4021      1.00000
      5      -1.0733      1.00000
      6       2.9445     -0.02525
      7       5.2893     -0.00000
      8       7.2267     -0.00000
      9       7.4403     -0.00000
     10       9.1188      0.00000
     11       9.9645      0.00000
     12      11.5170      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.9912      1.00000
      2      -6.7591      1.00000
      3      -4.6424      1.00000
      4      -1.8886      1.00000
      5       1.2058      1.00000
      6       2.1727      1.00274
      7       3.3710     -0.00000
      8       5.2518     -0.00000
      9       5.3954     -0.00000
     10       7.4267     -0.00000
     11       7.8085     -0.00000
     12      10.4285      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9912      1.00000
      2      -6.7591      1.00000
      3      -4.6424      1.00000
      4      -1.8886      1.00000
      5       1.2058      1.00000
      6       2.1727      1.00274
      7       3.3710     -0.00000
      8       5.2518     -0.00000
      9       5.3954     -0.00000
     10       7.4267     -0.00000
     11       7.8085     -0.00000
     12      10.4033      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9912      1.00000
      2      -6.7591      1.00000
      3      -4.6424      1.00000
      4      -1.8886      1.00000
      5       1.2058      1.00000
      6       2.1727      1.00274
      7       3.3710     -0.00000
      8       5.2518     -0.00000
      9       5.3954     -0.00000
     10       7.4267     -0.00000
     11       7.8084     -0.00000
     12      10.4180      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8283      1.00000
      2      -3.7899      1.00000
      3      -2.6052      1.00000
      4      -2.5610      1.00000
      5      -0.7797      1.00000
      6       0.1043      1.00000
      7       2.3168      1.02382
      8       2.6436      0.46029
      9       5.2599     -0.00000
     10       5.6584     -0.00000
     11       8.4481      0.00000
     12       9.4726      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8283      1.00000
      2      -3.7899      1.00000
      3      -2.6052      1.00000
      4      -2.5610      1.00000
      5      -0.7797      1.00000
      6       0.1044      1.00000
      7       2.3168      1.02382
      8       2.6436      0.46052
      9       5.2599     -0.00000
     10       5.6584     -0.00000
     11       8.4481      0.00000
     12       9.3448      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8283      1.00000
      2      -3.7899      1.00000
      3      -2.6052      1.00000
      4      -2.5610      1.00000
      5      -0.7797      1.00000
      6       0.1044      1.00000
      7       2.3168      1.02382
      8       2.6433      0.46168
      9       5.2599     -0.00000
     10       5.6583     -0.00000
     11       8.4481      0.00000
     12       9.0378      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8260      1.00000
      2      -7.5987      1.00000
      3      -5.4891      1.00000
      4      -2.7134      1.00000
      5       0.5674      1.00000
      6       4.2590     -0.00000
      7       5.7577     -0.00000
      8       6.2061     -0.00000
      9       6.9087     -0.00000
     10       7.0882     -0.00000
     11       7.2116     -0.00000
     12       8.7036      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8260      1.00000
      2      -7.5987      1.00000
      3      -5.4891      1.00000
      4      -2.7134      1.00000
      5       0.5674      1.00000
      6       4.2590     -0.00000
      7       5.7577     -0.00000
      8       6.2061     -0.00000
      9       6.9087     -0.00000
     10       7.0882     -0.00000
     11       7.2116     -0.00000
     12       8.7036      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8260      1.00000
      2      -7.5987      1.00000
      3      -5.4891      1.00000
      4      -2.7134      1.00000
      5       0.5674      1.00000
      6       4.2590     -0.00000
      7       5.7577     -0.00000
      8       6.2061     -0.00000
      9       6.9087     -0.00000
     10       7.0882     -0.00000
     11       7.2116     -0.00000
     12       8.7036      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.4717      1.00000
      2      -4.2396      1.00000
      3      -2.1250      1.00000
      4      -0.5224      1.00000
      5       0.3124      1.00000
      6       1.2402      1.00000
      7       2.9838     -0.01627
      8       3.7969     -0.00000
      9       4.5139     -0.00000
     10       5.3435     -0.00000
     11       6.1151     -0.00000
     12       7.6304     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4717      1.00000
      2      -4.2396      1.00000
      3      -2.1250      1.00000
      4      -0.5224      1.00000
      5       0.3124      1.00000
      6       1.2402      1.00000
      7       2.9838     -0.01627
      8       3.7969     -0.00000
      9       4.5139     -0.00000
     10       5.3435     -0.00000
     11       6.1151     -0.00000
     12       7.6304     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.4717      1.00000
      2      -4.2396      1.00000
      3      -2.1250      1.00000
      4      -0.5224      1.00000
      5       0.3124      1.00000
      6       1.2401      1.00000
      7       2.9838     -0.01627
      8       3.7969     -0.00000
      9       4.5138     -0.00000
     10       5.3435     -0.00000
     11       6.1151     -0.00000
     12       7.6310     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.4717      1.00000
      2      -4.2396      1.00000
      3      -2.1250      1.00000
      4      -0.5224      1.00000
      5       0.3124      1.00000
      6       1.2402      1.00000
      7       2.9838     -0.01627
      8       3.7969     -0.00000
      9       4.5139     -0.00000
     10       5.3435     -0.00000
     11       6.1151     -0.00000
     12       7.6310     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4717      1.00000
      2      -4.2396      1.00000
      3      -2.1250      1.00000
      4      -0.5224      1.00000
      5       0.3124      1.00000
      6       1.2401      1.00000
      7       2.9838     -0.01627
      8       3.7969     -0.00000
      9       4.5138     -0.00000
     10       5.3435     -0.00000
     11       6.1151     -0.00000
     12       7.6307     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.4717      1.00000
      2      -4.2396      1.00000
      3      -2.1250      1.00000
      4      -0.5224      1.00000
      5       0.3124      1.00000
      6       1.2402      1.00000
      7       2.9838     -0.01627
      8       3.7969     -0.00000
      9       4.5139     -0.00000
     10       5.3435     -0.00000
     11       6.1151     -0.00000
     12       7.6371     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.3147      1.00000
      2      -1.2336      1.00000
      3      -1.2302      1.00000
      4      -0.1662      1.00000
      5      -0.1370      1.00000
      6      -0.1104      1.00000
      7       1.6708      1.00000
      8       1.6867      1.00000
      9       3.2196     -0.00013
     10       4.8932     -0.00000
     11       5.1419     -0.00000
     12       5.1748     -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
  8.090  13.811  -0.000  -0.001   0.000  -0.000  -0.004   0.000
 13.811  23.572  -0.000  -0.002   0.000  -0.000  -0.007   0.000
 -0.000  -0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.001  -0.002   0.000   1.879  -0.000   0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468   0.000   0.000  15.777   0.000   0.000
 -0.004  -0.007   0.000   5.471  -0.000   0.000  15.784  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.777
 pseudopotential strength for first ion, spin component:           2
  8.089  13.810   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.810  23.569   0.000  -0.003  -0.000   0.000  -0.008  -0.000
  0.000   0.000   1.878   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.003   0.000   1.879  -0.000   0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.468
  0.000   0.000   5.468   0.000   0.000  15.775   0.000   0.000
 -0.005  -0.008   0.000   5.470  -0.000   0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
115.544 -61.717   0.000  -0.186  -0.000  -0.000  -0.005   0.000
-61.717  32.966  -0.000   0.089   0.000   0.000   0.004  -0.000
  0.000  -0.000   2.069  -0.000   0.000  -0.321   0.000  -0.000
 -0.186   0.089  -0.000   1.733   0.000   0.000  -0.266  -0.000
 -0.000   0.000   0.000   0.000   2.069  -0.000  -0.000  -0.321
 -0.000   0.000  -0.321   0.000  -0.000   0.050  -0.000   0.000
 -0.005   0.004   0.000  -0.266  -0.000  -0.000   0.041   0.000
  0.000  -0.000  -0.000  -0.000  -0.321   0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.012   0.001  -0.000   0.140   0.000   0.000  -0.021  -0.000
  0.001   0.002   0.000  -0.074  -0.000  -0.000   0.011   0.000
 -0.000   0.000   0.009   0.000  -0.000  -0.002  -0.000   0.000
  0.140  -0.074   0.000   0.161  -0.000  -0.000  -0.023   0.000
  0.000  -0.000  -0.000  -0.000   0.009   0.000   0.000  -0.002
  0.000  -0.000  -0.002  -0.000   0.000   0.000   0.000  -0.000
 -0.021   0.011  -0.000  -0.023   0.000   0.000   0.003  -0.000
 -0.000   0.000   0.000   0.000  -0.002  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.7870: real time     17.9138
    FORNL :  cpu time      0.3063: real time      0.3102
    FORCOR:  cpu time      1.8701: real time      1.8808
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.655E-05 0.405E-04 0.155E+03   0.517E-13 0.329E-13 -.154E+03   0.741E-05 -.442E-04 -.104E+01
   -.122E-04 0.124E-03 0.493E+02   -.134E-12 -.786E-13 -.504E+02   0.136E-04 -.139E-03 0.115E+01
   0.140E-04 -.802E-04 -.503E+02   0.130E-12 0.775E-13 0.514E+02   -.159E-04 0.873E-04 -.979E+00
   0.667E-05 -.469E-04 -.154E+03   -.468E-13 -.269E-13 0.153E+03   -.774E-05 0.485E-04 0.828E+00
 -----------------------------------------------------------------------------------------------
   0.189E-05 0.400E-04 0.232E-01   0.721E-15 0.484E-14 0.284E-13   -.263E-05 -.470E-04 -.380E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000001     -0.000001     -0.248421
      1.42873      0.82488      2.31390        -0.000000     -0.000011      0.041250
      2.85746      1.64976      4.68997        -0.000001      0.000008      0.069209
      0.00000      0.00000      7.04400        -0.000000      0.000003      0.137961
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000009     -0.015922


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.07788833 eV

  energy  without entropy=      -11.08688026  energy(sigma->0) =      -11.08088564
 
 d Force = 0.8052483E-02[ 0.545E-02, 0.107E-01]  d Energy = 0.8176940E-02-0.124E-03
 d Force = 0.6960400E+01[ 0.693E+01, 0.700E+01]  d Ewald  = 0.6960414E+01-0.144E-04


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


    POTLOK:  cpu time      1.8619: real time      1.8726


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.123E-02   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.1249
 eigenvalue spectrum of G is  5.1249  5.1249


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


    WAVPRE:  cpu time      0.0053: real time      0.0512
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0164: real time      0.0165
    POTLOK:  cpu time      1.8714: real time      1.8824
    EDDIAG:  cpu time     21.5514: real time     21.7232
    CHARGE:  cpu time      0.0882: real time      0.0891
 writing wavefunctions
     LOOP+:  cpu time    421.4541: real time    424.9244


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


    POTLOK:  cpu time      0.6442: real time      0.6501
    SETDIJ:  cpu time      1.2200: real time      1.2255
    TRIAL :  cpu time     21.6267: real time     21.8018
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0886: real time      0.0894
    --------------------------------------------
      LOOP:  cpu time     23.5822: real time     23.7704

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7816303E-01  (-0.4060736E-01)
 number of electron      12.0000000 magnetization       0.2147901
 augmentation part       -0.0033818 magnetization       0.0001817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.81038889
  -Hartree energ DENC   =      -505.49609647
  -exchange      EXHF   =        26.48926288
  -V(xc)+E(xc)   XCENC  =       -66.90976629
  PAW double counting   =     82016.25887639   -81935.49811574
  entropy T*S    EENTRO =         0.01094949
  eigenvalues    EBANDS =       -38.57470819
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.99971887 eV

  energy without entropy =      -11.01066836  energy(sigma->0) =      -11.00336870
  exchange ACFDT corr.  =         0.00527581  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6434: real time      0.6482
    SETDIJ:  cpu time      1.2213: real time      1.2268
    TRIAL :  cpu time     21.6327: real time     21.8070
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0885: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     23.5876: real time     23.7731

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2908668E-01  (-0.2369519E-01)
 number of electron      12.0000000 magnetization       0.2148528
 augmentation part       -0.0033293 magnetization       0.0002098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.81038889
  -Hartree energ DENC   =      -507.43349722
  -exchange      EXHF   =        26.49965551
  -V(xc)+E(xc)   XCENC  =       -66.90651024
  PAW double counting   =     81938.55970569   -81857.79955984
  entropy T*S    EENTRO =         0.01091270
  eigenvalues    EBANDS =       -36.67937098
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.02880556 eV

  energy without entropy =      -11.03971825  energy(sigma->0) =      -11.03244312
  exchange ACFDT corr.  =         0.00512764  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6435: real time      0.6486
    SETDIJ:  cpu time      1.2253: real time      1.2310
    TRIAL :  cpu time     21.6558: real time     21.8282
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0888: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time     23.6148: real time     23.7989

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1647879E-01  (-0.1265624E-01)
 number of electron      12.0000000 magnetization       0.2153174
 augmentation part       -0.0032304 magnetization       0.0002305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.81038889
  -Hartree energ DENC   =      -508.79979046
  -exchange      EXHF   =        26.50856093
  -V(xc)+E(xc)   XCENC  =       -66.90368215
  PAW double counting   =     81891.48546932   -81810.72569317
  entropy T*S    EENTRO =         0.01091887
  eigenvalues    EBANDS =       -35.34088356
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.04528435 eV

  energy without entropy =      -11.05620322  energy(sigma->0) =      -11.04892397
  exchange ACFDT corr.  =         0.00513759  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6433: real time      0.6484
    SETDIJ:  cpu time      1.2213: real time      1.2267
    TRIAL :  cpu time     21.6300: real time     21.8020
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.5852: real time     23.7686

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8909678E-02  (-0.7223307E-02)
 number of electron      12.0000000 magnetization       0.2159737
 augmentation part       -0.0031109 magnetization       0.0002433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.81038889
  -Hartree energ DENC   =      -508.79586259
  -exchange      EXHF   =        26.51138874
  -V(xc)+E(xc)   XCENC  =       -66.90281184
  PAW double counting   =     81909.17073581   -81828.41086205
  entropy T*S    EENTRO =         0.01090959
  eigenvalues    EBANDS =       -35.35752301
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05419402 eV

  energy without entropy =      -11.06510362  energy(sigma->0) =      -11.05783055
  exchange ACFDT corr.  =         0.00514446  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6430: real time      0.6481
    SETDIJ:  cpu time      1.2227: real time      1.2280
    TRIAL :  cpu time     21.6635: real time     21.8383
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0885: real time      0.0894
    --------------------------------------------
      LOOP:  cpu time     23.6191: real time     23.8054

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5222932E-02  (-0.3667979E-02)
 number of electron      12.0000000 magnetization       0.2164184
 augmentation part       -0.0030052 magnetization       0.0002528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.81038889
  -Hartree energ DENC   =      -508.10723159
  -exchange      EXHF   =        26.51018347
  -V(xc)+E(xc)   XCENC  =       -66.90325892
  PAW double counting   =     81973.11609376   -81892.35594635
  entropy T*S    EENTRO =         0.01087922
  eigenvalues    EBANDS =       -36.04998896
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05941696 eV

  energy without entropy =      -11.07029618  energy(sigma->0) =      -11.06304336
  exchange ACFDT corr.  =         0.00515135  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6438: real time      0.6489
    SETDIJ:  cpu time      1.2200: real time      1.2253
    TRIAL :  cpu time     21.6294: real time     21.8040
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0892: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.5839: real time     23.7699

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2432339E-02  (-0.1901317E-02)
 number of electron      12.0000000 magnetization       0.2165326
 augmentation part       -0.0029260 magnetization       0.0002604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.81038889
  -Hartree energ DENC   =      -507.65834763
  -exchange      EXHF   =        26.50883753
  -V(xc)+E(xc)   XCENC  =       -66.90375118
  PAW double counting   =     82056.71072005   -81975.95037342
  entropy T*S    EENTRO =         0.01084991
  eigenvalues    EBANDS =       -36.49963590
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06184930 eV

  energy without entropy =      -11.07269920  energy(sigma->0) =      -11.06546593
  exchange ACFDT corr.  =         0.00513495  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6431: real time      0.6483
    SETDIJ:  cpu time      1.2207: real time      1.2260
    TRIAL :  cpu time     21.6473: real time     21.8223
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0884: real time      0.0893
    --------------------------------------------
      LOOP:  cpu time     23.6009: real time     23.7872

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1449015E-02  (-0.1219215E-02)
 number of electron      12.0000000 magnetization       0.2164963
 augmentation part       -0.0028657 magnetization       0.0002652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.81038889
  -Hartree energ DENC   =      -507.71107768
  -exchange      EXHF   =        26.50890217
  -V(xc)+E(xc)   XCENC  =       -66.90379301
  PAW double counting   =     82145.71844866   -82064.95806032
  entropy T*S    EENTRO =         0.01082456
  eigenvalues    EBANDS =       -36.44839008
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06329831 eV

  energy without entropy =      -11.07412287  energy(sigma->0) =      -11.06690650
  exchange ACFDT corr.  =         0.00510956  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6434: real time      0.6484
    SETDIJ:  cpu time      1.2285: real time      1.2340
    TRIAL :  cpu time     21.6515: real time     21.8265
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0889: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.6138: real time     23.8003

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8500575E-03  (-0.5889792E-03)
 number of electron      12.0000000 magnetization       0.2165053
 augmentation part       -0.0028147 magnetization       0.0002665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.81038889
  -Hartree energ DENC   =      -507.96195852
  -exchange      EXHF   =        26.50965212
  -V(xc)+E(xc)   XCENC  =       -66.90360740
  PAW double counting   =     82237.13550931   -82156.37519219
  entropy T*S    EENTRO =         0.01080057
  eigenvalues    EBANDS =       -36.19919828
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06414837 eV

  energy without entropy =      -11.07494894  energy(sigma->0) =      -11.06774856
  exchange ACFDT corr.  =         0.00508377  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6429: real time      0.6480
    SETDIJ:  cpu time      1.2224: real time      1.2280
    TRIAL :  cpu time     21.6349: real time     21.8098
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0888: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time     23.5904: real time     23.7768

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4528555E-03  (-0.4019827E-03)
 number of electron      12.0000000 magnetization       0.2166104
 augmentation part       -0.0027666 magnetization       0.0002657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.81038889
  -Hartree energ DENC   =      -508.09579354
  -exchange      EXHF   =        26.51013697
  -V(xc)+E(xc)   XCENC  =       -66.90349980
  PAW double counting   =     82329.55939338   -82248.79916553
  entropy T*S    EENTRO =         0.01077770
  eigenvalues    EBANDS =       -36.06629532
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06460122 eV

  energy without entropy =      -11.07537892  energy(sigma->0) =      -11.06819379
  exchange ACFDT corr.  =         0.00506140  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6431: real time      0.6482
    SETDIJ:  cpu time      1.2222: real time      1.2277
    TRIAL :  cpu time     21.6263: real time     21.8006
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0890: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.5822: real time     23.7679

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3118327E-03  (-0.2292333E-03)
 number of electron      12.0000000 magnetization       0.2167525
 augmentation part       -0.0027215 magnetization       0.0002646

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.81038889
  -Hartree energ DENC   =      -508.05085705
  -exchange      EXHF   =        26.51008420
  -V(xc)+E(xc)   XCENC  =       -66.90354766
  PAW double counting   =     82419.93624248   -82339.17606338
  entropy T*S    EENTRO =         0.01075620
  eigenvalues    EBANDS =       -36.11137140
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06491306 eV

  energy without entropy =      -11.07566926  energy(sigma->0) =      -11.06849846
  exchange ACFDT corr.  =         0.00504327  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6429: real time      0.6480
    SETDIJ:  cpu time      1.2212: real time      1.2268
    TRIAL :  cpu time     21.6296: real time     21.8048
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0889: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     23.5841: real time     23.7709

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1708809E-03  (-0.1043747E-03)
 number of electron      12.0000000 magnetization       0.2168690
 augmentation part       -0.0026818 magnetization       0.0002647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.81038889
  -Hartree energ DENC   =      -507.95430591
  -exchange      EXHF   =        26.50985826
  -V(xc)+E(xc)   XCENC  =       -66.90363471
  PAW double counting   =     82504.82231937   -82424.06215769
  entropy T*S    EENTRO =         0.01073708
  eigenvalues    EBANDS =       -36.20774150
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06508394 eV

  energy without entropy =      -11.07582102  energy(sigma->0) =      -11.06866297
  exchange ACFDT corr.  =         0.00502726  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6431: real time      0.6482
    SETDIJ:  cpu time      1.2213: real time      1.2266
    TRIAL :  cpu time     21.6359: real time     21.8103
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0885: real time      0.0894
    --------------------------------------------
      LOOP:  cpu time     23.5902: real time     23.7759

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7653265E-04  (-0.5850522E-04)
 number of electron      12.0000000 magnetization       0.2169495
 augmentation part       -0.0026472 magnetization       0.0002655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.81038889
  -Hartree energ DENC   =      -507.92340680
  -exchange      EXHF   =        26.50985920
  -V(xc)+E(xc)   XCENC  =       -66.90364202
  PAW double counting   =     82581.90056951   -82501.14045661
  entropy T*S    EENTRO =         0.01072101
  eigenvalues    EBANDS =       -36.23864287
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06516047 eV

  energy without entropy =      -11.07588148  energy(sigma->0) =      -11.06873414
  exchange ACFDT corr.  =         0.00501225  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6432: real time      0.6482
    SETDIJ:  cpu time      1.2196: real time      1.2255
    TRIAL :  cpu time     21.6472: real time     21.8234
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0885: real time      0.0894
    --------------------------------------------
      LOOP:  cpu time     23.5997: real time     23.7879

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4521573E-04  (-0.3031874E-04)
 number of electron      12.0000000 magnetization       0.2170156
 augmentation part       -0.0026168 magnetization       0.0002661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.81038889
  -Hartree energ DENC   =      -507.95750383
  -exchange      EXHF   =        26.51005906
  -V(xc)+E(xc)   XCENC  =       -66.90358176
  PAW double counting   =     82651.33047306   -82570.57039216
  entropy T*S    EENTRO =         0.01070765
  eigenvalues    EBANDS =       -36.20480311
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06520569 eV

  energy without entropy =      -11.07591333  energy(sigma->0) =      -11.06877490
  exchange ACFDT corr.  =         0.00499875  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(  14)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6484
    SETDIJ:  cpu time      1.2200: real time      1.2254
    TRIAL :  cpu time     21.6414: real time     21.8154
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0889: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     23.5951: real time     23.7804

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2078040E-04  (-0.1273002E-04)
 number of electron      12.0000000 magnetization       0.2170842
 augmentation part       -0.0025909 magnetization       0.0002664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.81038889
  -Hartree energ DENC   =      -507.99909511
  -exchange      EXHF   =        26.51024641
  -V(xc)+E(xc)   XCENC  =       -66.90352310
  PAW double counting   =     82713.27552840   -82632.51547489
  entropy T*S    EENTRO =         0.01069641
  eigenvalues    EBANDS =       -36.16343787
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06522647 eV

  energy without entropy =      -11.07592287  energy(sigma->0) =      -11.06879193
  exchange ACFDT corr.  =         0.00498748  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(  15)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6484
    SETDIJ:  cpu time      1.2216: real time      1.2271
    TRIAL :  cpu time     21.6510: real time     21.8248
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.5594: real time     21.7319
    CHARGE:  cpu time      0.0886: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     45.1654: real time     45.5232

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9540745E-05  (-0.8190838E-05)
 number of electron      12.0000000 magnetization       0.2171540
 augmentation part       -0.0025701 magnetization       0.0002665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.81038889
  -Hartree energ DENC   =      -508.01112295
  -exchange      EXHF   =        26.51026707
  -V(xc)+E(xc)   XCENC  =       -66.90350687
  PAW double counting   =     82766.79841991   -82686.03840190
  entropy T*S    EENTRO =         0.01068689
  eigenvalues    EBANDS =       -36.15144945
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06523601 eV

  energy without entropy =      -11.07592290  energy(sigma->0) =      -11.06879830
  exchange ACFDT corr.  =         0.00497855  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0754


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.6494       2 -70.3732       3 -70.3745       4 -70.6452
 
 
 
 E-fermi :   2.6616     XC(G=0):  -4.7744     alpha+bet : -8.1680

 Fermi energy:         2.6616276703

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5022      1.00000
      2     -10.2024      1.00000
      3      -8.2094      1.00000
      4      -5.4374      1.00000
      5      -2.1353      1.00000
      6       1.5543      1.00000
      7       4.5188     -0.00000
      8       6.5283     -0.00000
      9       6.7063     -0.00000
     10      10.7815      0.00000
     11      10.8803      0.00000
     12      15.4311      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6662      1.00000
      2      -9.3619      1.00000
      3      -7.3570      1.00000
      4      -4.5717      1.00000
      5      -1.2751      1.00000
      6       2.4157      1.03543
      7       5.2282     -0.00000
      8       7.1947     -0.00000
      9       7.3557     -0.00000
     10       8.9931      0.00000
     11       9.9255      0.00000
     12      11.4324      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6662      1.00000
      2      -9.3619      1.00000
      3      -7.3570      1.00000
      4      -4.5717      1.00000
      5      -1.2751      1.00000
      6       2.4157      1.03543
      7       5.2282     -0.00000
      8       7.1947     -0.00000
      9       7.3557     -0.00000
     10       8.9931      0.00000
     11       9.9255      0.00000
     12      11.4324      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6662      1.00000
      2      -9.3619      1.00000
      3      -7.3570      1.00000
      4      -4.5717      1.00000
      5      -1.2751      1.00000
      6       2.4157      1.03543
      7       5.2282     -0.00000
      8       7.1947     -0.00000
      9       7.3557     -0.00000
     10       8.9931      0.00000
     11       9.9255      0.00000
     12      11.4324      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1555      1.00000
      2      -6.8357      1.00000
      3      -4.7977      1.00000
      4      -2.0225      1.00000
      5       1.0894      1.00000
      6       1.9975      1.00001
      7       3.3179     -0.00002
      8       5.0120     -0.00000
      9       5.2568     -0.00000
     10       7.4220     -0.00000
     11       7.7388     -0.00000
     12      10.2758      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1555      1.00000
      2      -6.8357      1.00000
      3      -4.7977      1.00000
      4      -2.0225      1.00000
      5       1.0894      1.00000
      6       1.9975      1.00001
      7       3.3179     -0.00002
      8       5.0120     -0.00000
      9       5.2568     -0.00000
     10       7.4220     -0.00000
     11       7.7388     -0.00000
     12      10.2387      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1555      1.00000
      2      -6.8357      1.00000
      3      -4.7977      1.00000
      4      -2.0225      1.00000
      5       1.0894      1.00000
      6       1.9975      1.00001
      7       3.3179     -0.00002
      8       5.0120     -0.00000
      9       5.2568     -0.00000
     10       7.4220     -0.00000
     11       7.7388     -0.00000
     12      10.2750      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9687      1.00000
      2      -3.9640      1.00000
      3      -2.6542      1.00000
      4      -2.6417      1.00000
      5      -0.9085      1.00000
      6      -0.0246      1.00000
      7       2.2465      1.00606
      8       2.4851      1.01182
      9       5.1651     -0.00000
     10       5.5743     -0.00000
     11       8.3157      0.00000
     12       8.8870      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9687      1.00000
      2      -3.9639      1.00000
      3      -2.6542      1.00000
      4      -2.6417      1.00000
      5      -0.9085      1.00000
      6      -0.0246      1.00000
      7       2.2465      1.00606
      8       2.4851      1.01181
      9       5.1651     -0.00000
     10       5.5743     -0.00000
     11       8.3157      0.00000
     12       8.8826      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9688      1.00000
      2      -3.9639      1.00000
      3      -2.6542      1.00000
      4      -2.6417      1.00000
      5      -0.9085      1.00000
      6      -0.0247      1.00000
      7       2.2465      1.00606
      8       2.4851      1.01176
      9       5.1651     -0.00000
     10       5.5743     -0.00000
     11       8.3157      0.00000
     12       8.8826      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9920      1.00000
      2      -7.6787      1.00000
      3      -5.6491      1.00000
      4      -2.8529      1.00000
      5       0.4219      1.00000
      6       3.9049     -0.00000
      7       5.6339     -0.00000
      8       6.0755     -0.00000
      9       6.8767     -0.00000
     10       7.0504     -0.00000
     11       7.1673     -0.00000
     12       8.6210      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9920      1.00000
      2      -7.6787      1.00000
      3      -5.6491      1.00000
      4      -2.8529      1.00000
      5       0.4219      1.00000
      6       3.9049     -0.00000
      7       5.6339     -0.00000
      8       6.0755     -0.00000
      9       6.8767     -0.00000
     10       7.0504     -0.00000
     11       7.1674     -0.00000
     12       8.6210      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9920      1.00000
      2      -7.6787      1.00000
      3      -5.6491      1.00000
      4      -2.8529      1.00000
      5       0.4219      1.00000
      6       3.9049     -0.00000
      7       5.6339     -0.00000
      8       6.0755     -0.00000
      9       6.8767     -0.00000
     10       7.0504     -0.00000
     11       7.1674     -0.00000
     12       8.6210      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6305      1.00000
      2      -4.3056      1.00000
      3      -2.2669      1.00000
      4      -0.6807      1.00000
      5       0.2563      1.00000
      6       1.1415      1.00000
      7       2.8715     -0.02891
      8       3.6944     -0.00000
      9       4.3663     -0.00000
     10       5.2839     -0.00000
     11       6.0386     -0.00000
     12       7.4824     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6305      1.00000
      2      -4.3056      1.00000
      3      -2.2669      1.00000
      4      -0.6807      1.00000
      5       0.2563      1.00000
      6       1.1415      1.00000
      7       2.8715     -0.02891
      8       3.6944     -0.00000
      9       4.3663     -0.00000
     10       5.2839     -0.00000
     11       6.0386     -0.00000
     12       7.4819     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6305      1.00000
      2      -4.3056      1.00000
      3      -2.2669      1.00000
      4      -0.6807      1.00000
      5       0.2563      1.00000
      6       1.1415      1.00000
      7       2.8715     -0.02891
      8       3.6944     -0.00000
      9       4.3663     -0.00000
     10       5.2839     -0.00000
     11       6.0386     -0.00000
     12       7.4801     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6305      1.00000
      2      -4.3056      1.00000
      3      -2.2669      1.00000
      4      -0.6807      1.00000
      5       0.2563      1.00000
      6       1.1415      1.00000
      7       2.8715     -0.02891
      8       3.6944     -0.00000
      9       4.3663     -0.00000
     10       5.2839     -0.00000
     11       6.0386     -0.00000
     12       7.4857     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6305      1.00000
      2      -4.3056      1.00000
      3      -2.2669      1.00000
      4      -0.6807      1.00000
      5       0.2563      1.00000
      6       1.1415      1.00000
      7       2.8715     -0.02891
      8       3.6944     -0.00000
      9       4.3663     -0.00000
     10       5.2839     -0.00000
     11       6.0386     -0.00000
     12       7.4809     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6305      1.00000
      2      -4.3056      1.00000
      3      -2.2669      1.00000
      4      -0.6807      1.00000
      5       0.2563      1.00000
      6       1.1415      1.00000
      7       2.8715     -0.02891
      8       3.6944     -0.00000
      9       4.3663     -0.00000
     10       5.2839     -0.00000
     11       6.0386     -0.00000
     12       7.4818     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4334      1.00000
      2      -1.4017      1.00000
      3      -1.4015      1.00000
      4      -0.2320      1.00000
      5      -0.2243      1.00000
      6      -0.1324      1.00000
      7       1.5726      1.00000
      8       1.5744      1.00000
      9       3.0878     -0.00522
     10       4.8089     -0.00000
     11       5.0902     -0.00000
     12       5.0948     -0.00000
 Fermi energy:         2.6616276703

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4167      1.00000
      2     -10.1040      1.00000
      3      -8.0865      1.00000
      4      -5.2272      1.00000
      5      -1.9116      1.00000
      6       2.2368      1.00507
      7       4.6271     -0.00000
      8       6.5902     -0.00000
      9       6.8452     -0.00000
     10      10.8838      0.00000
     11      10.9549      0.00000
     12      15.4776      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5835      1.00000
      2      -9.2684      1.00000
      3      -7.2441      1.00000
      4      -4.3798      1.00000
      5      -1.0843      1.00000
      6       2.9983     -0.01968
      7       5.3157     -0.00000
      8       7.2430     -0.00000
      9       7.4718     -0.00000
     10       9.0430      0.00000
     11       9.9745      0.00000
     12      11.4965      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5835      1.00000
      2      -9.2684      1.00000
      3      -7.2441      1.00000
      4      -4.3798      1.00000
      5      -1.0843      1.00000
      6       2.9983     -0.01968
      7       5.3157     -0.00000
      8       7.2430     -0.00000
      9       7.4718     -0.00000
     10       9.0430      0.00000
     11       9.9745      0.00000
     12      11.4965      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5835      1.00000
      2      -9.2684      1.00000
      3      -7.2441      1.00000
      4      -4.3798      1.00000
      5      -1.0843      1.00000
      6       2.9983     -0.01968
      7       5.3157     -0.00000
      8       7.2430     -0.00000
      9       7.4718     -0.00000
     10       9.0429      0.00000
     11       9.9745      0.00000
     12      11.4965      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0798      1.00000
      2      -6.7531      1.00000
      3      -4.7059      1.00000
      4      -1.8683      1.00000
      5       1.1780      1.00000
      6       2.1019      1.00025
      7       3.3846     -0.00000
      8       5.2371     -0.00000
      9       5.4066     -0.00000
     10       7.4555     -0.00000
     11       7.8278     -0.00000
     12      10.3140      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0798      1.00000
      2      -6.7531      1.00000
      3      -4.7059      1.00000
      4      -1.8683      1.00000
      5       1.1780      1.00000
      6       2.1019      1.00025
      7       3.3846     -0.00000
      8       5.2371     -0.00000
      9       5.4065     -0.00000
     10       7.4555     -0.00000
     11       7.8278     -0.00000
     12      10.2669      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0798      1.00000
      2      -6.7531      1.00000
      3      -4.7059      1.00000
      4      -1.8684      1.00000
      5       1.1780      1.00000
      6       2.1019      1.00025
      7       3.3846     -0.00000
      8       5.2371     -0.00000
      9       5.4065     -0.00000
     10       7.4555     -0.00000
     11       7.8277     -0.00000
     12      10.2870      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9085      1.00000
      2      -3.8894      1.00000
      3      -2.5925      1.00000
      4      -2.5596      1.00000
      5      -0.8440      1.00000
      6       0.0469      1.00000
      7       2.3426      1.02282
      8       2.6627      0.51084
      9       5.2489     -0.00000
     10       5.6554     -0.00000
     11       8.5009      0.00000
     12       9.2354      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9085      1.00000
      2      -3.8895      1.00000
      3      -2.5924      1.00000
      4      -2.5596      1.00000
      5      -0.8440      1.00000
      6       0.0469      1.00000
      7       2.3426      1.02283
      8       2.6625      0.51173
      9       5.2489     -0.00000
     10       5.6553     -0.00000
     11       8.5009      0.00000
     12       9.1462      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9084      1.00000
      2      -3.8895      1.00000
      3      -2.5924      1.00000
      4      -2.5597      1.00000
      5      -0.8441      1.00000
      6       0.0470      1.00000
      7       2.3427      1.02284
      8       2.6620      0.51407
      9       5.2489     -0.00000
     10       5.6552     -0.00000
     11       8.5009      0.00000
     12       9.0596      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9143      1.00000
      2      -7.5933      1.00000
      3      -5.5524      1.00000
      4      -2.6914      1.00000
      5       0.5560      1.00000
      6       4.2872     -0.00000
      7       5.7028     -0.00000
      8       6.1390     -0.00000
      9       6.9132     -0.00000
     10       7.0962     -0.00000
     11       7.2261     -0.00000
     12       8.6559      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9143      1.00000
      2      -7.5933      1.00000
      3      -5.5524      1.00000
      4      -2.6914      1.00000
      5       0.5560      1.00000
      6       4.2872     -0.00000
      7       5.7028     -0.00000
      8       6.1390     -0.00000
      9       6.9132     -0.00000
     10       7.0962     -0.00000
     11       7.2261     -0.00000
     12       8.6559      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9143      1.00000
      2      -7.5933      1.00000
      3      -5.5524      1.00000
      4      -2.6914      1.00000
      5       0.5560      1.00000
      6       4.2872     -0.00000
      7       5.7028     -0.00000
      8       6.1390     -0.00000
      9       6.9132     -0.00000
     10       7.0962     -0.00000
     11       7.2261     -0.00000
     12       8.6559      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5607      1.00000
      2      -4.2320      1.00000
      3      -2.1885      1.00000
      4      -0.6085      1.00000
      5       0.3252      1.00000
      6       1.2478      1.00000
      7       2.9348     -0.03335
      8       3.7625     -0.00000
      9       4.4593     -0.00000
     10       5.3508     -0.00000
     11       6.1320     -0.00000
     12       7.6045     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5607      1.00000
      2      -4.2320      1.00000
      3      -2.1886      1.00000
      4      -0.6085      1.00000
      5       0.3252      1.00000
      6       1.2478      1.00000
      7       2.9348     -0.03335
      8       3.7625     -0.00000
      9       4.4593     -0.00000
     10       5.3508     -0.00000
     11       6.1320     -0.00000
     12       7.6045     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5607      1.00000
      2      -4.2320      1.00000
      3      -2.1886      1.00000
      4      -0.6085      1.00000
      5       0.3252      1.00000
      6       1.2477      1.00000
      7       2.9348     -0.03335
      8       3.7624     -0.00000
      9       4.4593     -0.00000
     10       5.3507     -0.00000
     11       6.1320     -0.00000
     12       7.6046     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5607      1.00000
      2      -4.2320      1.00000
      3      -2.1885      1.00000
      4      -0.6085      1.00000
      5       0.3252      1.00000
      6       1.2478      1.00000
      7       2.9348     -0.03335
      8       3.7625     -0.00000
      9       4.4593     -0.00000
     10       5.3508     -0.00000
     11       6.1320     -0.00000
     12       7.6046     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5607      1.00000
      2      -4.2320      1.00000
      3      -2.1886      1.00000
      4      -0.6085      1.00000
      5       0.3252      1.00000
      6       1.2477      1.00000
      7       2.9348     -0.03335
      8       3.7624     -0.00000
      9       4.4593     -0.00000
     10       5.3507     -0.00000
     11       6.1320     -0.00000
     12       7.6045     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5607      1.00000
      2      -4.2320      1.00000
      3      -2.1885      1.00000
      4      -0.6085      1.00000
      5       0.3252      1.00000
      6       1.2478      1.00000
      7       2.9348     -0.03335
      8       3.7625     -0.00000
      9       4.4593     -0.00000
     10       5.3508     -0.00000
     11       6.1320     -0.00000
     12       7.6063     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.3851      1.00000
      2      -1.3303      1.00000
      3      -1.3301      1.00000
      4      -0.1564      1.00000
      5      -0.1492      1.00000
      6      -0.0906      1.00000
      7       1.6156      1.00000
      8       1.6175      1.00000
      9       3.1675     -0.00106
     10       4.9115     -0.00000
     11       5.1894     -0.00000
     12       5.1927     -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
  8.091  13.813  -0.000  -0.001   0.000  -0.000  -0.004   0.000
 13.813  23.575  -0.000  -0.002   0.000  -0.000  -0.007   0.000
 -0.000  -0.000   1.878   0.000   0.000   5.467   0.000   0.000
 -0.001  -0.002   0.000   1.879  -0.000   0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.776   0.000   0.000
 -0.004  -0.007   0.000   5.470  -0.000   0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.776
 pseudopotential strength for first ion, spin component:           2
  8.090  13.811   0.000  -0.002   0.000  -0.000  -0.004   0.000
 13.811  23.572   0.000  -0.003   0.000  -0.000  -0.007   0.000
  0.000   0.000   1.878   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.879  -0.000   0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.774   0.000   0.000
 -0.004  -0.007   0.000   5.469  -0.000   0.000  15.781  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
115.023 -61.436   0.000  -0.245  -0.000  -0.000   0.005   0.000
-61.436  32.815  -0.000   0.121   0.000   0.000  -0.001  -0.000
  0.000  -0.000   2.058  -0.000   0.000  -0.319   0.000  -0.000
 -0.245   0.121  -0.000   1.721   0.000   0.000  -0.263  -0.000
 -0.000   0.000   0.000   0.000   2.058  -0.000  -0.000  -0.319
 -0.000   0.000  -0.319   0.000  -0.000   0.050  -0.000   0.000
  0.005  -0.001   0.000  -0.263  -0.000  -0.000   0.040   0.000
  0.000  -0.000  -0.000  -0.000  -0.319   0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
  0.069  -0.042  -0.000   0.144   0.000   0.000  -0.022  -0.000
 -0.042   0.025   0.000  -0.076  -0.000  -0.000   0.011   0.000
 -0.000   0.000   0.010   0.000  -0.000  -0.002  -0.000   0.000
  0.144  -0.076   0.000   0.163  -0.000  -0.000  -0.024   0.000
  0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.002
  0.000  -0.000  -0.002  -0.000   0.000   0.000   0.000  -0.000
 -0.022   0.011  -0.000  -0.024   0.000   0.000   0.003  -0.000
 -0.000   0.000   0.000   0.000  -0.002  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.7733: real time     17.8993
    FORNL :  cpu time      0.3065: real time      0.3111
    FORCOR:  cpu time      1.8802: real time      1.8908
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.279E-04 0.984E-04 0.155E+03   0.427E-13 0.295E-13 -.155E+03   0.291E-04 -.105E-03 -.885E+00
   -.590E-04 0.207E-03 0.513E+02   -.137E-12 -.768E-13 -.522E+02   0.677E-04 -.238E-03 0.797E+00
   0.559E-04 -.173E-03 -.511E+02   0.143E-12 0.786E-13 0.521E+02   -.646E-04 0.203E-03 -.829E+00
   0.266E-04 -.982E-04 -.156E+03   -.476E-13 -.263E-13 0.155E+03   -.298E-04 0.104E-03 0.932E+00
 -----------------------------------------------------------------------------------------------
   -.492E-05 0.362E-04 -.282E-02   0.721E-15 0.484E-14 0.000E+00   0.250E-05 -.356E-04 0.148E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000002     -0.000005     -0.205563
      1.42873      0.82488      2.34208         0.000009     -0.000028     -0.184645
      2.85746      1.64976      4.66627        -0.000007      0.000028      0.160327
      0.00000      0.00000      7.00097        -0.000003      0.000004      0.229880
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000000      0.012579


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.06523601 eV

  energy  without entropy=      -11.07592290  energy(sigma->0) =      -11.06879830
 
 d Force =-0.1265441E-01[-0.189E-01,-0.641E-02]  d Energy =-0.1265232E-01-0.209E-05
 d Force =-0.9301302E+01[-0.937E+01,-0.923E+01]  d Ewald  =-0.9301357E+01 0.542E-04


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


    POTLOK:  cpu time      1.8636: real time      1.8741


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.543E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.8170
 eigenvalue spectrum of G is  3.8170


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


    WAVPRE:  cpu time      0.0054: real time      0.0582
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0164: real time      0.0165
    POTLOK:  cpu time      1.8617: real time      1.8725
    EDDIAG:  cpu time     21.5756: real time     21.7494
    CHARGE:  cpu time      0.0886: real time      0.0895
 writing wavefunctions
     LOOP+:  cpu time    421.0636: real time    424.5114


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


    POTLOK:  cpu time      0.6448: real time      0.6497
    SETDIJ:  cpu time      1.2270: real time      1.2327
    TRIAL :  cpu time     21.6888: real time     21.8650
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0890: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.6523: real time     23.8407

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8816019E-01  (-0.7738857E-01)
 number of electron      12.0000000 magnetization       0.2132820
 augmentation part       -0.0045267 magnetization       0.0003379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       266.31182030
  -Hartree energ DENC   =      -500.28964288
  -exchange      EXHF   =        26.47369959
  -V(xc)+E(xc)   XCENC  =       -66.91516969
  PAW double counting   =     80841.38063417   -80760.61721446
  entropy T*S    EENTRO =         0.00946199
  eigenvalues    EBANDS =       -32.23980592
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97706628 eV

  energy without entropy =      -10.98652827  energy(sigma->0) =      -10.98022027
  exchange ACFDT corr.  =         0.00391686  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6432: real time      0.6484
    SETDIJ:  cpu time      1.2281: real time      1.2338
    TRIAL :  cpu time     21.6639: real time     21.8395
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0886: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     23.6253: real time     23.8128

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4897283E-01  (-0.3678430E-01)
 number of electron      12.0000000 magnetization       0.2130743
 augmentation part       -0.0043165 magnetization       0.0003131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       266.31182030
  -Hartree energ DENC   =      -497.70696026
  -exchange      EXHF   =        26.45934077
  -V(xc)+E(xc)   XCENC  =       -66.92017731
  PAW double counting   =     80793.06204558   -80712.29793971
  entropy T*S    EENTRO =         0.00940151
  eigenvalues    EBANDS =       -34.85306362
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.02603911 eV

  energy without entropy =      -11.03544062  energy(sigma->0) =      -11.02917294
  exchange ACFDT corr.  =         0.00451635  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6432: real time      0.6482
    SETDIJ:  cpu time      1.2271: real time      1.2327
    TRIAL :  cpu time     21.6882: real time     21.8649
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0889: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     23.6489: real time     23.8371

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2448787E-01  (-0.2196713E-01)
 number of electron      12.0000000 magnetization       0.2143857
 augmentation part       -0.0041585 magnetization       0.0002965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       266.31182030
  -Hartree energ DENC   =      -495.82807096
  -exchange      EXHF   =        26.44699012
  -V(xc)+E(xc)   XCENC  =       -66.92441318
  PAW double counting   =     80785.60105876   -80704.83646946
  entropy T*S    EENTRO =         0.00896423
  eigenvalues    EBANDS =       -36.74027721
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05052698 eV

  energy without entropy =      -11.05949121  energy(sigma->0) =      -11.05351506
  exchange ACFDT corr.  =         0.00406960  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6429: real time      0.6486
    SETDIJ:  cpu time      1.2245: real time      1.2298
    TRIAL :  cpu time     21.6778: real time     21.8525
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.6357: real time     23.8224

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1333272E-01  (-0.1122275E-01)
 number of electron      12.0000000 magnetization       0.2159414
 augmentation part       -0.0040510 magnetization       0.0002876

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       266.31182030
  -Hartree energ DENC   =      -495.82830822
  -exchange      EXHF   =        26.44326597
  -V(xc)+E(xc)   XCENC  =       -66.92574068
  PAW double counting   =     80841.85365906   -80761.08914307
  entropy T*S    EENTRO =         0.00850263
  eigenvalues    EBANDS =       -36.74781045
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06385970 eV

  energy without entropy =      -11.07236233  energy(sigma->0) =      -11.06669391
  exchange ACFDT corr.  =         0.00376800  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6433: real time      0.6484
    SETDIJ:  cpu time      1.2179: real time      1.2233
    TRIAL :  cpu time     21.6616: real time     21.8374
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0889: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.6131: real time     23.8005

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7934909E-02  (-0.5932897E-02)
 number of electron      12.0000000 magnetization       0.2168166
 augmentation part       -0.0039586 magnetization       0.0002827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       266.31182030
  -Hartree energ DENC   =      -496.74160643
  -exchange      EXHF   =        26.44504960
  -V(xc)+E(xc)   XCENC  =       -66.92521869
  PAW double counting   =     80957.37937970   -80876.61535227
  entropy T*S    EENTRO =         0.00827426
  eigenvalues    EBANDS =       -35.84380260
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.07179461 eV

  energy without entropy =      -11.08006887  energy(sigma->0) =      -11.07455270
  exchange ACFDT corr.  =         0.00345946  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6434: real time      0.6487
    SETDIJ:  cpu time      1.2171: real time      1.2224
    TRIAL :  cpu time     21.7019: real time     21.8776
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0892: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.6530: real time     23.8403

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3360663E-02  (-0.2583498E-02)
 number of electron      12.0000000 magnetization       0.2170838
 augmentation part       -0.0038559 magnetization       0.0002777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       266.31182030
  -Hartree energ DENC   =      -497.35990873
  -exchange      EXHF   =        26.44744542
  -V(xc)+E(xc)   XCENC  =       -66.92445217
  PAW double counting   =     81128.40262089   -81047.63901886
  entropy T*S    EENTRO =         0.00826603
  eigenvalues    EBANDS =       -35.23136954
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.07515527 eV

  energy without entropy =      -11.08342130  energy(sigma->0) =      -11.07791062
  exchange ACFDT corr.  =         0.00331004  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6433: real time      0.6487
    SETDIJ:  cpu time      1.2288: real time      1.2343
    TRIAL :  cpu time     21.6674: real time     21.8442
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0880: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     23.6289: real time     23.8181

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1922835E-02  (-0.1834453E-02)
 number of electron      12.0000000 magnetization       0.2170360
 augmentation part       -0.0037469 magnetization       0.0002728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       266.31182030
  -Hartree energ DENC   =      -497.33832792
  -exchange      EXHF   =        26.44816034
  -V(xc)+E(xc)   XCENC  =       -66.92421135
  PAW double counting   =     81340.19134159   -81259.42805377
  entropy T*S    EENTRO =         0.00836880
  eigenvalues    EBANDS =       -35.25550647
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.07707811 eV

  energy without entropy =      -11.08544690  energy(sigma->0) =      -11.07986771
  exchange ACFDT corr.  =         0.00330672  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6432: real time      0.6481
    SETDIJ:  cpu time      1.2335: real time      1.2389
    TRIAL :  cpu time     21.7171: real time     21.8928
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0889: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     23.6843: real time     23.8712

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1139141E-02  (-0.8515598E-03)
 number of electron      12.0000000 magnetization       0.2169712
 augmentation part       -0.0036452 magnetization       0.0002699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       266.31182030
  -Hartree energ DENC   =      -497.02683264
  -exchange      EXHF   =        26.44758494
  -V(xc)+E(xc)   XCENC  =       -66.92438272
  PAW double counting   =     81561.48727290   -81480.72398881
  entropy T*S    EENTRO =         0.00847253
  eigenvalues    EBANDS =       -35.56749317
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.07821725 eV

  energy without entropy =      -11.08668978  energy(sigma->0) =      -11.08104142
  exchange ACFDT corr.  =         0.00337491  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6430: real time      0.6484
    SETDIJ:  cpu time      1.2342: real time      1.2397
    TRIAL :  cpu time     21.6869: real time     21.8607
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.6546: real time     23.8401

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6498737E-03  (-0.6402242E-03)
 number of electron      12.0000000 magnetization       0.2170612
 augmentation part       -0.0035567 magnetization       0.0002701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       266.31182030
  -Hartree energ DENC   =      -496.84646713
  -exchange      EXHF   =        26.44700092
  -V(xc)+E(xc)   XCENC  =       -66.92455801
  PAW double counting   =     81768.81125200   -81688.04797781
  entropy T*S    EENTRO =         0.00851775
  eigenvalues    EBANDS =       -35.74784307
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.07886712 eV

  energy without entropy =      -11.08738487  energy(sigma->0) =      -11.08170637
  exchange ACFDT corr.  =         0.00344370  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6431: real time      0.6483
    SETDIJ:  cpu time      1.2310: real time      1.2366
    TRIAL :  cpu time     21.6760: real time     21.8505
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0883: real time      0.0892
    --------------------------------------------
      LOOP:  cpu time     23.6399: real time     23.8261

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4622921E-03  (-0.3651174E-03)
 number of electron      12.0000000 magnetization       0.2172525
 augmentation part       -0.0034789 magnetization       0.0002716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       266.31182030
  -Hartree energ DENC   =      -496.88985684
  -exchange      EXHF   =        26.44690251
  -V(xc)+E(xc)   XCENC  =       -66.92458708
  PAW double counting   =     81953.61921082   -81872.85590638
  entropy T*S    EENTRO =         0.00851993
  eigenvalues    EBANDS =       -35.70486365
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.07932941 eV

  energy without entropy =      -11.08784935  energy(sigma->0) =      -11.08216939
  exchange ACFDT corr.  =         0.00347452  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6431: real time      0.6484
    SETDIJ:  cpu time      1.2329: real time      1.2383
    TRIAL :  cpu time     21.7066: real time     21.8797
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0889: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time     23.6735: real time     23.8580

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2690786E-03  (-0.1664255E-03)
 number of electron      12.0000000 magnetization       0.2174059
 augmentation part       -0.0034099 magnetization       0.0002734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       266.31182030
  -Hartree energ DENC   =      -497.00362595
  -exchange      EXHF   =        26.44698752
  -V(xc)+E(xc)   XCENC  =       -66.92456943
  PAW double counting   =     82117.91718009   -82037.15392033
  entropy T*S    EENTRO =         0.00852475
  eigenvalues    EBANDS =       -35.59142378
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.07959849 eV

  energy without entropy =      -11.08812324  energy(sigma->0) =      -11.08244008
  exchange ACFDT corr.  =         0.00347720  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6481
    SETDIJ:  cpu time      1.2261: real time      1.2316
    TRIAL :  cpu time     21.6609: real time     21.8343
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0883: real time      0.0892
    --------------------------------------------
      LOOP:  cpu time     23.6196: real time     23.8045

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1108722E-03  (-0.8802539E-04)
 number of electron      12.0000000 magnetization       0.2174765
 augmentation part       -0.0033505 magnetization       0.0002740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       266.31182030
  -Hartree energ DENC   =      -497.05021735
  -exchange      EXHF   =        26.44693809
  -V(xc)+E(xc)   XCENC  =       -66.92460863
  PAW double counting   =     82263.51882817   -82182.75562570
  entropy T*S    EENTRO =         0.00854819
  eigenvalues    EBANDS =       -35.54480215
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.07970936 eV

  energy without entropy =      -11.08825755  energy(sigma->0) =      -11.08255876
  exchange ACFDT corr.  =         0.00348117  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6430: real time      0.6482
    SETDIJ:  cpu time      1.2336: real time      1.2389
    TRIAL :  cpu time     21.6998: real time     21.8722
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0887: real time      0.0896
    --------------------------------------------
      LOOP:  cpu time     23.6671: real time     23.8510

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6868373E-04  (-0.4828932E-04)
 number of electron      12.0000000 magnetization       0.2175210
 augmentation part       -0.0033014 magnetization       0.0002739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       266.31182030
  -Hartree energ DENC   =      -497.01578344
  -exchange      EXHF   =        26.44671735
  -V(xc)+E(xc)   XCENC  =       -66.92470703
  PAW double counting   =     82388.55359274   -82307.79042737
  entropy T*S    EENTRO =         0.00857345
  eigenvalues    EBANDS =       -35.57897194
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.07977805 eV

  energy without entropy =      -11.08835149  energy(sigma->0) =      -11.08263586
  exchange ACFDT corr.  =         0.00349671  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6434: real time      0.6485
    SETDIJ:  cpu time      1.2353: real time      1.2406
    TRIAL :  cpu time     21.6650: real time     21.8382
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0882: real time      0.0896
    --------------------------------------------
      LOOP:  cpu time     23.6334: real time     23.8185

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3206295E-04  (-0.2054297E-04)
 number of electron      12.0000000 magnetization       0.2175905
 augmentation part       -0.0032602 magnetization       0.0002737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       266.31182030
  -Hartree energ DENC   =      -496.96434482
  -exchange      EXHF   =        26.44650278
  -V(xc)+E(xc)   XCENC  =       -66.92480127
  PAW double counting   =     82493.12709336   -82412.36394736
  entropy T*S    EENTRO =         0.00858656
  eigenvalues    EBANDS =       -35.63013970
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.07981011 eV

  energy without entropy =      -11.08839667  energy(sigma->0) =      -11.08267230
  exchange ACFDT corr.  =         0.00351321  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  15)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6485
    SETDIJ:  cpu time      1.2297: real time      1.2353
    TRIAL :  cpu time     21.6814: real time     21.8529
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0886: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     23.6449: real time     23.8276

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1545883E-04  (-0.1312418E-04)
 number of electron      12.0000000 magnetization       0.2176788
 augmentation part       -0.0032244 magnetization       0.0002735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       266.31182030
  -Hartree energ DENC   =      -496.94473847
  -exchange      EXHF   =        26.44642648
  -V(xc)+E(xc)   XCENC  =       -66.92484297
  PAW double counting   =     82581.55012897   -82500.78700573
  entropy T*S    EENTRO =         0.00859097
  eigenvalues    EBANDS =       -35.64963386
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.07982557 eV

  energy without entropy =      -11.08841654  energy(sigma->0) =      -11.08268923
  exchange ACFDT corr.  =         0.00352183  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  16)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6483
    SETDIJ:  cpu time      1.2230: real time      1.2283
    TRIAL :  cpu time     21.6698: real time     21.8421
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.5789: real time     21.7496
    CHARGE:  cpu time      0.0885: real time      0.0894
    --------------------------------------------
      LOOP:  cpu time     45.2052: real time     45.5593

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9940297E-05  (-0.9235575E-05)
 number of electron      12.0000000 magnetization       0.2177573
 augmentation part       -0.0031919 magnetization       0.0002733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       266.31182030
  -Hartree energ DENC   =      -496.95683741
  -exchange      EXHF   =        26.44648668
  -V(xc)+E(xc)   XCENC  =       -66.92484299
  PAW double counting   =     82658.44226634   -82577.67918932
  entropy T*S    EENTRO =         0.00859541
  eigenvalues    EBANDS =       -35.63752989
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.07983551 eV

  energy without entropy =      -11.08843092  energy(sigma->0) =      -11.08270065
  exchange ACFDT corr.  =         0.00352479  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9985


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5848       2 -70.3584       3 -70.3772       4 -70.6418
 
 
 
 E-fermi :   2.6305     XC(G=0):  -4.7894     alpha+bet : -8.1680

 Fermi energy:         2.6304712214

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3930      1.00000
      2     -10.1943      1.00000
      3      -8.1353      1.00000
      4      -5.4672      1.00000
      5      -2.1252      1.00000
      6       1.4849      1.00000
      7       4.4851     -0.00000
      8       6.5019     -0.00000
      9       6.6611     -0.00000
     10      10.7465      0.00000
     11      10.8541      0.00000
     12      15.5471      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5567      1.00000
      2      -9.3543      1.00000
      3      -7.2826      1.00000
      4      -4.6015      1.00000
      5      -1.2643      1.00000
      6       2.3488      1.03184
      7       5.1947     -0.00000
      8       7.1746     -0.00000
      9       7.3140     -0.00000
     10       9.0876      0.00000
     11       9.9264      0.00000
     12      11.4001      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5567      1.00000
      2      -9.3543      1.00000
      3      -7.2826      1.00000
      4      -4.6015      1.00000
      5      -1.2643      1.00000
      6       2.3488      1.03184
      7       5.1947     -0.00000
      8       7.1746     -0.00000
      9       7.3140     -0.00000
     10       9.0876      0.00000
     11       9.9264      0.00000
     12      11.4001      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5567      1.00000
      2      -9.3543      1.00000
      3      -7.2826      1.00000
      4      -4.6015      1.00000
      5      -1.2643      1.00000
      6       2.3488      1.03184
      7       5.1947     -0.00000
      8       7.1746     -0.00000
      9       7.3140     -0.00000
     10       9.0877      0.00000
     11       9.9264      0.00000
     12      11.4001      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0451      1.00000
      2      -6.8297      1.00000
      3      -4.7219      1.00000
      4      -2.0501      1.00000
      5       1.1201      1.00000
      6       2.0881      1.00047
      7       3.3160     -0.00001
      8       4.9572     -0.00000
      9       5.3157     -0.00000
     10       7.3839     -0.00000
     11       7.7141     -0.00000
     12      10.3060      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0451      1.00000
      2      -6.8297      1.00000
      3      -4.7219      1.00000
      4      -2.0501      1.00000
      5       1.1201      1.00000
      6       2.0881      1.00047
      7       3.3160     -0.00001
      8       4.9572     -0.00000
      9       5.3157     -0.00000
     10       7.3839     -0.00000
     11       7.7141     -0.00000
     12      10.2136      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0451      1.00000
      2      -6.8297      1.00000
      3      -4.7219      1.00000
      4      -2.0501      1.00000
      5       1.1201      1.00000
      6       2.0881      1.00047
      7       3.3160     -0.00001
      8       4.9572     -0.00000
      9       5.3157     -0.00000
     10       7.3839     -0.00000
     11       7.7141     -0.00000
     12      10.3021      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8657      1.00000
      2      -3.8419      1.00000
      3      -2.6551      1.00000
      4      -2.6290      1.00000
      5      -0.8313      1.00000
      6       0.0451      1.00000
      7       2.2186      1.00682
      8       2.4507      1.00698
      9       5.1797     -0.00000
     10       5.5752     -0.00000
     11       8.2516      0.00000
     12       8.8541      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8657      1.00000
      2      -3.8419      1.00000
      3      -2.6551      1.00000
      4      -2.6290      1.00000
      5      -0.8313      1.00000
      6       0.0451      1.00000
      7       2.2186      1.00682
      8       2.4508      1.00695
      9       5.1797     -0.00000
     10       5.5752     -0.00000
     11       8.2516      0.00000
     12       8.8528      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8657      1.00000
      2      -3.8419      1.00000
      3      -2.6551      1.00000
      4      -2.6290      1.00000
      5      -0.8313      1.00000
      6       0.0451      1.00000
      7       2.2186      1.00681
      8       2.4508      1.00691
      9       5.1797     -0.00000
     10       5.5752     -0.00000
     11       8.2516      0.00000
     12       8.8528      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8820      1.00000
      2      -7.6721      1.00000
      3      -5.5738      1.00000
      4      -2.8823      1.00000
      5       0.4342      1.00000
      6       3.8649     -0.00000
      7       5.7051     -0.00000
      8       6.1634     -0.00000
      9       6.8703     -0.00000
     10       7.0533     -0.00000
     11       7.1633     -0.00000
     12       8.6742      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8820      1.00000
      2      -7.6721      1.00000
      3      -5.5738      1.00000
      4      -2.8823      1.00000
      5       0.4342      1.00000
      6       3.8648     -0.00000
      7       5.7052     -0.00000
      8       6.1633     -0.00000
      9       6.8703     -0.00000
     10       7.0532     -0.00000
     11       7.1633     -0.00000
     12       8.6742      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8820      1.00000
      2      -7.6721      1.00000
      3      -5.5738      1.00000
      4      -2.8823      1.00000
      5       0.4342      1.00000
      6       3.8648     -0.00000
      7       5.7051     -0.00000
      8       6.1634     -0.00000
      9       6.8703     -0.00000
     10       7.0532     -0.00000
     11       7.1633     -0.00000
     12       8.6742      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5192      1.00000
      2      -4.3008      1.00000
      3      -2.1899      1.00000
      4      -0.5745      1.00000
      5       0.2479      1.00000
      6       1.1375      1.00000
      7       2.9345     -0.02617
      8       3.7333     -0.00000
      9       4.4362     -0.00000
     10       5.2806     -0.00000
     11       6.0237     -0.00000
     12       7.4239     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5192      1.00000
      2      -4.3008      1.00000
      3      -2.1899      1.00000
      4      -0.5745      1.00000
      5       0.2479      1.00000
      6       1.1375      1.00000
      7       2.9345     -0.02618
      8       3.7333     -0.00000
      9       4.4362     -0.00000
     10       5.2806     -0.00000
     11       6.0237     -0.00000
     12       7.4233     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5192      1.00000
      2      -4.3008      1.00000
      3      -2.1899      1.00000
      4      -0.5745      1.00000
      5       0.2479      1.00000
      6       1.1375      1.00000
      7       2.9345     -0.02618
      8       3.7333     -0.00000
      9       4.4362     -0.00000
     10       5.2806     -0.00000
     11       6.0237     -0.00000
     12       7.4212     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5192      1.00000
      2      -4.3008      1.00000
      3      -2.1899      1.00000
      4      -0.5745      1.00000
      5       0.2479      1.00000
      6       1.1375      1.00000
      7       2.9345     -0.02617
      8       3.7333     -0.00000
      9       4.4362     -0.00000
     10       5.2806     -0.00000
     11       6.0237     -0.00000
     12       7.4280     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5192      1.00000
      2      -4.3008      1.00000
      3      -2.1899      1.00000
      4      -0.5745      1.00000
      5       0.2479      1.00000
      6       1.1375      1.00000
      7       2.9345     -0.02618
      8       3.7333     -0.00000
      9       4.4362     -0.00000
     10       5.2806     -0.00000
     11       6.0237     -0.00000
     12       7.4220     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5192      1.00000
      2      -4.3008      1.00000
      3      -2.1899      1.00000
      4      -0.5745      1.00000
      5       0.2479      1.00000
      6       1.1375      1.00000
      7       2.9345     -0.02617
      8       3.7333     -0.00000
      9       4.4362     -0.00000
     10       5.2806     -0.00000
     11       6.0237     -0.00000
     12       7.4232     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.3401      1.00000
      2      -1.2832      1.00000
      3      -1.2780      1.00000
      4      -0.2298      1.00000
      5      -0.1956      1.00000
      6      -0.1396      1.00000
      7       1.6350      1.00000
      8       1.6628      1.00000
      9       3.1499     -0.00069
     10       4.7900     -0.00000
     11       5.0326     -0.00000
     12       5.0654     -0.00000
 Fermi energy:         2.6304712214

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3063      1.00000
      2     -10.0951      1.00000
      3      -8.0129      1.00000
      4      -5.2523      1.00000
      5      -1.8972      1.00000
      6       2.1703      1.00278
      7       4.5923     -0.00000
      8       6.5644     -0.00000
      9       6.8030     -0.00000
     10      10.8452      0.00000
     11      10.9363      0.00000
     12      15.5864      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4730      1.00000
      2      -9.2600      1.00000
      3      -7.1703      1.00000
      4      -4.4047      1.00000
      5      -1.0698      1.00000
      6       2.9337     -0.02656
      7       5.2814     -0.00000
      8       7.2233     -0.00000
      9       7.4333     -0.00000
     10       9.1371      0.00000
     11       9.9748      0.00000
     12      11.4720      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4730      1.00000
      2      -9.2600      1.00000
      3      -7.1703      1.00000
      4      -4.4047      1.00000
      5      -1.0698      1.00000
      6       2.9337     -0.02656
      7       5.2814     -0.00000
      8       7.2233     -0.00000
      9       7.4333     -0.00000
     10       9.1371      0.00000
     11       9.9748      0.00000
     12      11.4720      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4730      1.00000
      2      -9.2600      1.00000
      3      -7.1703      1.00000
      4      -4.4047      1.00000
      5      -1.0698      1.00000
      6       2.9337     -0.02656
      7       5.2814     -0.00000
      8       7.2233     -0.00000
      9       7.4333     -0.00000
     10       9.1371      0.00000
     11       9.9748      0.00000
     12      11.4720      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.9688      1.00000
      2      -6.7465      1.00000
      3      -4.6313      1.00000
      4      -1.8904      1.00000
      5       1.2134      1.00000
      6       2.1899      1.00419
      7       3.3817     -0.00000
      8       5.2485     -0.00000
      9       5.3980     -0.00000
     10       7.4189     -0.00000
     11       7.8061     -0.00000
     12      10.3253      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9688      1.00000
      2      -6.7465      1.00000
      3      -4.6313      1.00000
      4      -1.8904      1.00000
      5       1.2134      1.00000
      6       2.1899      1.00419
      7       3.3817     -0.00000
      8       5.2485     -0.00000
      9       5.3980     -0.00000
     10       7.4189     -0.00000
     11       7.8061     -0.00000
     12      10.2151      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9688      1.00000
      2      -6.7466      1.00000
      3      -4.6313      1.00000
      4      -1.8905      1.00000
      5       1.2134      1.00000
      6       2.1899      1.00418
      7       3.3817     -0.00000
      8       5.2485     -0.00000
      9       5.3980     -0.00000
     10       7.4189     -0.00000
     11       7.8060     -0.00000
     12      10.2593      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8070      1.00000
      2      -3.7665      1.00000
      3      -2.5930      1.00000
      4      -2.5481      1.00000
      5      -0.7674      1.00000
      6       0.1126      1.00000
      7       2.3127      1.02407
      8       2.6445      0.43245
      9       5.2633     -0.00000
     10       5.6610     -0.00000
     11       8.4363      0.00000
     12       9.0643      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8070      1.00000
      2      -3.7665      1.00000
      3      -2.5930      1.00000
      4      -2.5481      1.00000
      5      -0.7675      1.00000
      6       0.1126      1.00000
      7       2.3127      1.02408
      8       2.6443      0.43345
      9       5.2633     -0.00000
     10       5.6609     -0.00000
     11       8.4363      0.00000
     12       9.0538      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8070      1.00000
      2      -3.7666      1.00000
      3      -2.5929      1.00000
      4      -2.5482      1.00000
      5      -0.7676      1.00000
      6       0.1126      1.00000
      7       2.3128      1.02409
      8       2.6440      0.43531
      9       5.2633     -0.00000
     10       5.6608     -0.00000
     11       8.4363      0.00000
     12       9.0344      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8036      1.00000
      2      -7.5861      1.00000
      3      -5.4782      1.00000
      4      -2.7157      1.00000
      5       0.5710      1.00000
      6       4.2531     -0.00000
      7       5.7725     -0.00000
      8       6.2228     -0.00000
      9       6.9069     -0.00000
     10       7.0985     -0.00000
     11       7.2215     -0.00000
     12       8.7059      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8036      1.00000
      2      -7.5862      1.00000
      3      -5.4782      1.00000
      4      -2.7158      1.00000
      5       0.5710      1.00000
      6       4.2531     -0.00000
      7       5.7725     -0.00000
      8       6.2228     -0.00000
      9       6.9068     -0.00000
     10       7.0985     -0.00000
     11       7.2215     -0.00000
     12       8.7059      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8036      1.00000
      2      -7.5861      1.00000
      3      -5.4782      1.00000
      4      -2.7158      1.00000
      5       0.5710      1.00000
      6       4.2531     -0.00000
      7       5.7725     -0.00000
      8       6.2228     -0.00000
      9       6.9068     -0.00000
     10       7.0985     -0.00000
     11       7.2215     -0.00000
     12       8.7059      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.4494      1.00000
      2      -4.2272      1.00000
      3      -2.1136      1.00000
      4      -0.5013      1.00000
      5       0.3178      1.00000
      6       1.2459      1.00000
      7       2.9930     -0.01345
      8       3.8052     -0.00000
      9       4.5286     -0.00000
     10       5.3493     -0.00000
     11       6.1182     -0.00000
     12       7.6181     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4494      1.00000
      2      -4.2272      1.00000
      3      -2.1137      1.00000
      4      -0.5013      1.00000
      5       0.3177      1.00000
      6       1.2458      1.00000
      7       2.9930     -0.01345
      8       3.8052     -0.00000
      9       4.5286     -0.00000
     10       5.3493     -0.00000
     11       6.1181     -0.00000
     12       7.6180     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.4494      1.00000
      2      -4.2272      1.00000
      3      -2.1137      1.00000
      4      -0.5014      1.00000
      5       0.3177      1.00000
      6       1.2458      1.00000
      7       2.9930     -0.01345
      8       3.8051     -0.00000
      9       4.5286     -0.00000
     10       5.3492     -0.00000
     11       6.1181     -0.00000
     12       7.6187     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.4494      1.00000
      2      -4.2272      1.00000
      3      -2.1136      1.00000
      4      -0.5013      1.00000
      5       0.3178      1.00000
      6       1.2459      1.00000
      7       2.9930     -0.01345
      8       3.8052     -0.00000
      9       4.5286     -0.00000
     10       5.3493     -0.00000
     11       6.1182     -0.00000
     12       7.6187     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4494      1.00000
      2      -4.2272      1.00000
      3      -2.1137      1.00000
      4      -0.5014      1.00000
      5       0.3177      1.00000
      6       1.2458      1.00000
      7       2.9930     -0.01345
      8       3.8051     -0.00000
      9       4.5286     -0.00000
     10       5.3492     -0.00000
     11       6.1181     -0.00000
     12       7.6184     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.4494      1.00000
      2      -4.2272      1.00000
      3      -2.1136      1.00000
      4      -0.5013      1.00000
      5       0.3177      1.00000
      6       1.2458      1.00000
      7       2.9930     -0.01345
      8       3.8052     -0.00000
      9       4.5286     -0.00000
     10       5.3493     -0.00000
     11       6.1181     -0.00000
     12       7.6255     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.2943      1.00000
      2      -1.2110      1.00000
      3      -1.2069      1.00000
      4      -0.1537      1.00000
      5      -0.1236      1.00000
      6      -0.0986      1.00000
      7       1.6776      1.00000
      8       1.7015      1.00000
      9       3.2263     -0.00010
     10       4.8893     -0.00000
     11       5.1348     -0.00000
     12       5.1751     -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
  8.090  13.810  -0.000  -0.001   0.000  -0.000  -0.004   0.000
 13.810  23.570  -0.000  -0.002   0.000  -0.000  -0.007   0.000
 -0.000  -0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.001  -0.002   0.000   1.880  -0.000   0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468   0.000   0.000  15.777   0.000   0.000
 -0.004  -0.007   0.000   5.471  -0.000   0.000  15.784  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.777
 pseudopotential strength for first ion, spin component:           2
  8.089  13.809   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.809  23.568   0.000  -0.003  -0.000   0.000  -0.008  -0.000
  0.000   0.000   1.878   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.003   0.000   1.879  -0.000   0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.468
  0.000   0.000   5.468   0.000   0.000  15.775   0.000   0.000
 -0.005  -0.008   0.000   5.470  -0.000   0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
115.633 -61.765   0.000  -0.186  -0.000  -0.000  -0.005   0.000
-61.765  32.992  -0.000   0.089   0.000   0.000   0.004  -0.000
  0.000  -0.000   2.070  -0.000   0.000  -0.321   0.000  -0.000
 -0.186   0.089  -0.000   1.730   0.000   0.000  -0.265  -0.000
 -0.000   0.000   0.000   0.000   2.070  -0.000  -0.000  -0.321
 -0.000   0.000  -0.321   0.000  -0.000   0.050  -0.000   0.000
 -0.005   0.004   0.000  -0.265  -0.000  -0.000   0.041   0.000
  0.000  -0.000  -0.000  -0.000  -0.321   0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.030   0.011  -0.000   0.139   0.000   0.000  -0.021  -0.000
  0.011  -0.003   0.000  -0.074  -0.000  -0.000   0.011   0.000
 -0.000   0.000   0.010   0.000  -0.000  -0.002  -0.000   0.000
  0.139  -0.074   0.000   0.160  -0.000  -0.000  -0.023   0.000
  0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.002
  0.000  -0.000  -0.002  -0.000   0.000   0.000   0.000  -0.000
 -0.021   0.011  -0.000  -0.023   0.000   0.000   0.003  -0.000
 -0.000   0.000   0.000   0.000  -0.002  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.8231: real time     17.9480
    FORNL :  cpu time      0.3055: real time      0.3094
    FORCOR:  cpu time      1.8709: real time      1.8812
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.271E-04 0.822E-04 0.155E+03   0.486E-13 0.296E-13 -.154E+03   0.309E-04 -.890E-04 -.104E+01
   -.722E-04 0.190E-03 0.490E+02   -.130E-12 -.783E-13 -.501E+02   0.803E-04 -.217E-03 0.118E+01
   0.639E-04 -.180E-03 -.502E+02   0.125E-12 0.800E-13 0.513E+02   -.714E-04 0.202E-03 -.977E+00
   0.334E-04 -.835E-04 -.153E+03   -.433E-13 -.264E-13 0.153E+03   -.342E-04 0.882E-04 0.800E+00
 -----------------------------------------------------------------------------------------------
   -.273E-05 0.976E-05 0.256E-01   0.721E-15 0.484E-14 0.000E+00   0.558E-05 -.151E-04 -.407E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000003     -0.000003     -0.235724
      1.42873      0.82488      2.31342         0.000005     -0.000022      0.063147
      2.85746      1.64976      4.69606        -0.000007      0.000021      0.065386
      0.00000      0.00000      7.05616        -0.000002      0.000004      0.107191
 -----------------------------------------------------------------------------------
    total drift:                                0.000003     -0.000006     -0.016286


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.07983551 eV

  energy  without entropy=      -11.08843092  energy(sigma->0) =      -11.08270065
 
 d Force = 0.1440460E-01[ 0.605E-02, 0.228E-01]  d Energy = 0.1459950E-01-0.195E-03
 d Force = 0.1149848E+02[ 0.114E+02, 0.116E+02]  d Ewald  = 0.1149857E+02-0.840E-04


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


    POTLOK:  cpu time      1.8757: real time      1.8861


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.953E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.0506
 eigenvalue spectrum of G is  4.0506


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


    WAVPRE:  cpu time      0.0053: real time      0.0534
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0167: real time      0.0168
    POTLOK:  cpu time      1.8728: real time      1.8831
    EDDIAG:  cpu time     21.5651: real time     21.7362
    CHARGE:  cpu time      0.0886: real time      0.0896
 writing wavefunctions
     LOOP+:  cpu time    445.5005: real time    449.1179


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


    POTLOK:  cpu time      0.6438: real time      0.6492
    SETDIJ:  cpu time      1.2252: real time      1.2305
    TRIAL :  cpu time     21.6623: real time     21.8348
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0886: real time      0.0896
    --------------------------------------------
      LOOP:  cpu time     23.6227: real time     23.8077

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1808646E-03  (-0.7815859E-03)
 number of electron      12.0000000 magnetization       0.2186306
 augmentation part       -0.0032486 magnetization       0.0002755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       265.09395531
  -Hartree energ DENC   =      -496.29392484
  -exchange      EXHF   =        26.44190878
  -V(xc)+E(xc)   XCENC  =       -66.92626726
  PAW double counting   =     82676.89485662   -82596.13136652
  entropy T*S    EENTRO =         0.00845476
  eigenvalues    EBANDS =       -35.07662644
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.07964471 eV

  energy without entropy =      -11.08809946  energy(sigma->0) =      -11.08246296
  exchange ACFDT corr.  =         0.00337721  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6431: real time      0.6480
    SETDIJ:  cpu time      1.2194: real time      1.2255
    TRIAL :  cpu time     21.7005: real time     21.8700
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0889: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     23.6533: real time     23.8348

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6030810E-03  (-0.5379385E-03)
 number of electron      12.0000000 magnetization       0.2184744
 augmentation part       -0.0032200 magnetization       0.0002725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       265.09395531
  -Hartree energ DENC   =      -495.95883606
  -exchange      EXHF   =        26.43962596
  -V(xc)+E(xc)   XCENC  =       -66.92705882
  PAW double counting   =     82703.99711469   -82623.23352674
  entropy T*S    EENTRO =         0.00849657
  eigenvalues    EBANDS =       -35.40941003
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08024779 eV

  energy without entropy =      -11.08874436  energy(sigma->0) =      -11.08307998
  exchange ACFDT corr.  =         0.00342027  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6432: real time      0.6485
    SETDIJ:  cpu time      1.2322: real time      1.2376
    TRIAL :  cpu time     21.7089: real time     21.8812
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0892: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.6751: real time     23.8590

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3732198E-03  (-0.2752171E-03)
 number of electron      12.0000000 magnetization       0.2185500
 augmentation part       -0.0031985 magnetization       0.0002709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       265.09395531
  -Hartree energ DENC   =      -495.69735926
  -exchange      EXHF   =        26.43751343
  -V(xc)+E(xc)   XCENC  =       -66.92780096
  PAW double counting   =     82744.13180681   -82663.36818580
  entropy T*S    EENTRO =         0.00848386
  eigenvalues    EBANDS =       -35.66848025
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08062101 eV

  energy without entropy =      -11.08910487  energy(sigma->0) =      -11.08344896
  exchange ACFDT corr.  =         0.00344696  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6430: real time      0.6483
    SETDIJ:  cpu time      1.2323: real time      1.2376
    TRIAL :  cpu time     21.7133: real time     21.8860
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0881: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     23.6781: real time     23.8628

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2029334E-03  (-0.1644737E-03)
 number of electron      12.0000000 magnetization       0.2187371
 augmentation part       -0.0031828 magnetization       0.0002703

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       265.09395531
  -Hartree energ DENC   =      -495.66636829
  -exchange      EXHF   =        26.43675124
  -V(xc)+E(xc)   XCENC  =       -66.92809820
  PAW double counting   =     82788.25643291   -82707.49285500
  entropy T*S    EENTRO =         0.00844753
  eigenvalues    EBANDS =       -35.69855892
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08082394 eV

  energy without entropy =      -11.08927147  energy(sigma->0) =      -11.08363978
  exchange ACFDT corr.  =         0.00343921  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6433: real time      0.6482
    SETDIJ:  cpu time      1.2299: real time      1.2356
    TRIAL :  cpu time     21.6941: real time     21.8678
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0888: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     23.6577: real time     23.8428

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1186423E-03  (-0.7587101E-04)
 number of electron      12.0000000 magnetization       0.2188866
 augmentation part       -0.0031682 magnetization       0.0002700

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       265.09395531
  -Hartree energ DENC   =      -495.76120613
  -exchange      EXHF   =        26.43702820
  -V(xc)+E(xc)   XCENC  =       -66.92803910
  PAW double counting   =     82833.41401987   -82752.65054237
  entropy T*S    EENTRO =         0.00842245
  eigenvalues    EBANDS =       -35.60403904
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08094258 eV

  energy without entropy =      -11.08936503  energy(sigma->0) =      -11.08375006
  exchange ACFDT corr.  =         0.00341648  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6431: real time      0.6483
    SETDIJ:  cpu time      1.2339: real time      1.2392
    TRIAL :  cpu time     21.6633: real time     21.8350
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0888: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     23.6306: real time     23.8139

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5278838E-04  (-0.3691711E-04)
 number of electron      12.0000000 magnetization       0.2189524
 augmentation part       -0.0031527 magnetization       0.0002696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       265.09395531
  -Hartree energ DENC   =      -495.84089051
  -exchange      EXHF   =        26.43757005
  -V(xc)+E(xc)   XCENC  =       -66.92787341
  PAW double counting   =     82878.52854720   -82797.76517058
  entropy T*S    EENTRO =         0.00841874
  eigenvalues    EBANDS =       -35.52498903
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08099537 eV

  energy without entropy =      -11.08941411  energy(sigma->0) =      -11.08380162
  exchange ACFDT corr.  =         0.00340082  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6438: real time      0.6486
    SETDIJ:  cpu time      1.2283: real time      1.2339
    TRIAL :  cpu time     21.6956: real time     21.8685
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0885: real time      0.0894
    --------------------------------------------
      LOOP:  cpu time     23.6578: real time     23.8419

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2750900E-04  (-0.2205900E-04)
 number of electron      12.0000000 magnetization       0.2189673
 augmentation part       -0.0031369 magnetization       0.0002692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       265.09395531
  -Hartree energ DENC   =      -495.85663184
  -exchange      EXHF   =        26.43791046
  -V(xc)+E(xc)   XCENC  =       -66.92776308
  PAW double counting   =     82921.28705578   -82840.52376694
  entropy T*S    EENTRO =         0.00842738
  eigenvalues    EBANDS =       -35.50963446
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08102288 eV

  energy without entropy =      -11.08945026  energy(sigma->0) =      -11.08383201
  exchange ACFDT corr.  =         0.00339860  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6429: real time      0.6484
    SETDIJ:  cpu time      1.2291: real time      1.2345
    TRIAL :  cpu time     21.7026: real time     21.8719
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0890: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.6650: real time     23.8460

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1658083E-04  (-0.1316319E-04)
 number of electron      12.0000000 magnetization       0.2189768
 augmentation part       -0.0031209 magnetization       0.0002687

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       265.09395531
  -Hartree energ DENC   =      -495.83525258
  -exchange      EXHF   =        26.43798899
  -V(xc)+E(xc)   XCENC  =       -66.92773690
  PAW double counting   =     82959.42529796   -82878.66200523
  entropy T*S    EENTRO =         0.00843646
  eigenvalues    EBANDS =       -35.53114755
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08103946 eV

  energy without entropy =      -11.08947592  energy(sigma->0) =      -11.08385161
  exchange ACFDT corr.  =         0.00340416  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6430: real time      0.6482
    SETDIJ:  cpu time      1.2320: real time      1.2374
    TRIAL :  cpu time     21.6901: real time     21.8634
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0889: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     23.6555: real time     23.8403

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1048949E-04  (-0.9477648E-05)
 number of electron      12.0000000 magnetization       0.2190000
 augmentation part       -0.0031055 magnetization       0.0002684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       265.09395531
  -Hartree energ DENC   =      -495.81660141
  -exchange      EXHF   =        26.43792966
  -V(xc)+E(xc)   XCENC  =       -66.92775635
  PAW double counting   =     82993.40972829   -82912.64641115
  entropy T*S    EENTRO =         0.00844116
  eigenvalues    EBANDS =       -35.54976391
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08104995 eV

  energy without entropy =      -11.08949111  energy(sigma->0) =      -11.08386367
  exchange ACFDT corr.  =         0.00341004  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6480
    SETDIJ:  cpu time      1.2325: real time      1.2381
    TRIAL :  cpu time     21.7002: real time     21.8721
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.5817: real time     21.7525
    CHARGE:  cpu time      0.0891: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     45.2475: real time     45.6022

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7717885E-05  (-0.5931965E-05)
 number of electron      12.0000000 magnetization       0.2190288
 augmentation part       -0.0030914 magnetization       0.0002682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       265.09395531
  -Hartree energ DENC   =      -495.81534715
  -exchange      EXHF   =        26.43778693
  -V(xc)+E(xc)   XCENC  =       -66.92778516
  PAW double counting   =     83023.93812160   -82943.17478925
  entropy T*S    EENTRO =         0.00844349
  eigenvalues    EBANDS =       -35.55093236
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08105767 eV

  energy without entropy =      -11.08950116  energy(sigma->0) =      -11.08387216
  exchange ACFDT corr.  =         0.00341319  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0541


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5864       2 -70.3536       3 -70.3715       4 -70.6335
 
 
 
 E-fermi :   2.6264     XC(G=0):  -4.7906     alpha+bet : -8.1680

 Fermi energy:         2.6264157358

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3803      1.00000
      2     -10.1837      1.00000
      3      -8.1308      1.00000
      4      -5.4698      1.00000
      5      -2.1236      1.00000
      6       1.4794      1.00000
      7       4.4788     -0.00000
      8       6.4983     -0.00000
      9       6.6557     -0.00000
     10      10.7418      0.00000
     11      10.8527      0.00000
     12      15.5587      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5440      1.00000
      2      -9.3437      1.00000
      3      -7.2780      1.00000
      4      -4.6041      1.00000
      5      -1.2627      1.00000
      6       2.3435      1.03133
      7       5.1886     -0.00000
      8       7.1714     -0.00000
      9       7.3095     -0.00000
     10       9.0980      0.00000
     11       9.9359      0.00000
     12      11.3857      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5440      1.00000
      2      -9.3437      1.00000
      3      -7.2780      1.00000
      4      -4.6041      1.00000
      5      -1.2627      1.00000
      6       2.3435      1.03133
      7       5.1886     -0.00000
      8       7.1714     -0.00000
      9       7.3095     -0.00000
     10       9.0980      0.00000
     11       9.9359      0.00000
     12      11.3857      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5440      1.00000
      2      -9.3437      1.00000
      3      -7.2780      1.00000
      4      -4.6041      1.00000
      5      -1.2627      1.00000
      6       2.3435      1.03133
      7       5.1886     -0.00000
      8       7.1714     -0.00000
      9       7.3095     -0.00000
     10       9.0980      0.00000
     11       9.9359      0.00000
     12      11.3857      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0323      1.00000
      2      -6.8189      1.00000
      3      -4.7173      1.00000
      4      -2.0526      1.00000
      5       1.1241      1.00000
      6       2.0981      1.00062
      7       3.3257     -0.00000
      8       4.9523     -0.00000
      9       5.3195     -0.00000
     10       7.3780     -0.00000
     11       7.7115     -0.00000
     12      10.2183      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0323      1.00000
      2      -6.8189      1.00000
      3      -4.7173      1.00000
      4      -2.0526      1.00000
      5       1.1241      1.00000
      6       2.0981      1.00062
      7       3.3257     -0.00000
      8       4.9523     -0.00000
      9       5.3195     -0.00000
     10       7.3780     -0.00000
     11       7.7115     -0.00000
     12      10.0785      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0323      1.00000
      2      -6.8189      1.00000
      3      -4.7173      1.00000
      4      -2.0526      1.00000
      5       1.1241      1.00000
      6       2.0981      1.00062
      7       3.3257     -0.00000
      8       4.9523     -0.00000
      9       5.3195     -0.00000
     10       7.3780     -0.00000
     11       7.7116     -0.00000
     12      10.2105      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8527      1.00000
      2      -3.8294      1.00000
      3      -2.6442      1.00000
      4      -2.6181      1.00000
      5      -0.8261      1.00000
      6       0.0485      1.00000
      7       2.2163      1.00682
      8       2.4470      1.00940
      9       5.1819     -0.00000
     10       5.5753     -0.00000
     11       8.2456      0.00000
     12       8.8518      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8527      1.00000
      2      -3.8294      1.00000
      3      -2.6442      1.00000
      4      -2.6181      1.00000
      5      -0.8261      1.00000
      6       0.0484      1.00000
      7       2.2163      1.00682
      8       2.4470      1.00938
      9       5.1819     -0.00000
     10       5.5754     -0.00000
     11       8.2456      0.00000
     12       8.8511      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8527      1.00000
      2      -3.8294      1.00000
      3      -2.6442      1.00000
      4      -2.6181      1.00000
      5      -0.8261      1.00000
      6       0.0484      1.00000
      7       2.2162      1.00682
      8       2.4470      1.00935
      9       5.1819     -0.00000
     10       5.5754     -0.00000
     11       8.2456      0.00000
     12       8.8511      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8693      1.00000
      2      -7.6614      1.00000
      3      -5.5692      1.00000
      4      -2.8849      1.00000
      5       0.4360      1.00000
      6       3.8616     -0.00000
      7       5.7143     -0.00000
      8       6.1731     -0.00000
      9       6.8678     -0.00000
     10       7.0618     -0.00000
     11       7.1734     -0.00000
     12       8.6766      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8693      1.00000
      2      -7.6614      1.00000
      3      -5.5692      1.00000
      4      -2.8849      1.00000
      5       0.4360      1.00000
      6       3.8616     -0.00000
      7       5.7144     -0.00000
      8       6.1731     -0.00000
      9       6.8679     -0.00000
     10       7.0618     -0.00000
     11       7.1735     -0.00000
     12       8.6766      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8693      1.00000
      2      -7.6614      1.00000
      3      -5.5692      1.00000
      4      -2.8849      1.00000
      5       0.4360      1.00000
      6       3.8616     -0.00000
      7       5.7144     -0.00000
      8       6.1731     -0.00000
      9       6.8678     -0.00000
     10       7.0618     -0.00000
     11       7.1735     -0.00000
     12       8.6766      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5065      1.00000
      2      -4.2900      1.00000
      3      -2.1850      1.00000
      4      -0.5628      1.00000
      5       0.2523      1.00000
      6       1.1422      1.00000
      7       2.9388     -0.02471
      8       3.7371     -0.00000
      9       4.4446     -0.00000
     10       5.2848     -0.00000
     11       6.0270     -0.00000
     12       7.3987     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5065      1.00000
      2      -4.2900      1.00000
      3      -2.1850      1.00000
      4      -0.5628      1.00000
      5       0.2523      1.00000
      6       1.1422      1.00000
      7       2.9387     -0.02471
      8       3.7371     -0.00000
      9       4.4446     -0.00000
     10       5.2848     -0.00000
     11       6.0270     -0.00000
     12       7.3982     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5065      1.00000
      2      -4.2900      1.00000
      3      -2.1850      1.00000
      4      -0.5628      1.00000
      5       0.2523      1.00000
      6       1.1422      1.00000
      7       2.9387     -0.02471
      8       3.7371     -0.00000
      9       4.4446     -0.00000
     10       5.2848     -0.00000
     11       6.0270     -0.00000
     12       7.3965     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5065      1.00000
      2      -4.2900      1.00000
      3      -2.1850      1.00000
      4      -0.5628      1.00000
      5       0.2523      1.00000
      6       1.1422      1.00000
      7       2.9388     -0.02471
      8       3.7371     -0.00000
      9       4.4446     -0.00000
     10       5.2848     -0.00000
     11       6.0270     -0.00000
     12       7.4021     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5065      1.00000
      2      -4.2900      1.00000
      3      -2.1850      1.00000
      4      -0.5628      1.00000
      5       0.2523      1.00000
      6       1.1422      1.00000
      7       2.9387     -0.02471
      8       3.7371     -0.00000
      9       4.4446     -0.00000
     10       5.2848     -0.00000
     11       6.0270     -0.00000
     12       7.3972     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5065      1.00000
      2      -4.2900      1.00000
      3      -2.1850      1.00000
      4      -0.5628      1.00000
      5       0.2523      1.00000
      6       1.1422      1.00000
      7       2.9388     -0.02471
      8       3.7371     -0.00000
      9       4.4446     -0.00000
     10       5.2848     -0.00000
     11       6.0270     -0.00000
     12       7.3981     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.3267      1.00000
      2      -1.2710      1.00000
      3      -1.2655      1.00000
      4      -0.2210      1.00000
      5      -0.1835      1.00000
      6      -0.1274      1.00000
      7       1.6415      1.00000
      8       1.6659      1.00000
      9       3.1524     -0.00063
     10       4.7875     -0.00000
     11       5.0297     -0.00000
     12       5.0613     -0.00000
 Fermi energy:         2.6264157358

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2929      1.00000
      2     -10.0836      1.00000
      3      -8.0078      1.00000
      4      -5.2533      1.00000
      5      -1.8951      1.00000
      6       2.1649      1.00265
      7       4.5863     -0.00000
      8       6.5619     -0.00000
      9       6.7971     -0.00000
     10      10.8421      0.00000
     11      10.9333      0.00000
     12      15.5983      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4596      1.00000
      2      -9.2486      1.00000
      3      -7.1651      1.00000
      4      -4.4057      1.00000
      5      -1.0678      1.00000
      6       2.9286     -0.02706
      7       5.2756     -0.00000
      8       7.2212     -0.00000
      9       7.4284     -0.00000
     10       9.1477      0.00000
     11       9.9848      0.00000
     12      11.4626      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4596      1.00000
      2      -9.2486      1.00000
      3      -7.1651      1.00000
      4      -4.4057      1.00000
      5      -1.0678      1.00000
      6       2.9286     -0.02706
      7       5.2756     -0.00000
      8       7.2212     -0.00000
      9       7.4284     -0.00000
     10       9.1477      0.00000
     11       9.9848      0.00000
     12      11.4626      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4596      1.00000
      2      -9.2486      1.00000
      3      -7.1651      1.00000
      4      -4.4057      1.00000
      5      -1.0678      1.00000
      6       2.9286     -0.02706
      7       5.2756     -0.00000
      8       7.2212     -0.00000
      9       7.4284     -0.00000
     10       9.1477      0.00000
     11       9.9848      0.00000
     12      11.4626      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.9554      1.00000
      2      -6.7350      1.00000
      3      -4.6261      1.00000
      4      -1.8909      1.00000
      5       1.2182      1.00000
      6       2.2000      1.00524
      7       3.3920     -0.00000
      8       5.2464     -0.00000
      9       5.4000     -0.00000
     10       7.4135     -0.00000
     11       7.8051     -0.00000
     12      10.2145      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9554      1.00000
      2      -6.7350      1.00000
      3      -4.6261      1.00000
      4      -1.8909      1.00000
      5       1.2182      1.00000
      6       2.2000      1.00524
      7       3.3920     -0.00000
      8       5.2464     -0.00000
      9       5.4000     -0.00000
     10       7.4135     -0.00000
     11       7.8051     -0.00000
     12      10.0588      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9554      1.00000
      2      -6.7350      1.00000
      3      -4.6261      1.00000
      4      -1.8910      1.00000
      5       1.2181      1.00000
      6       2.2000      1.00524
      7       3.3920     -0.00000
      8       5.2464     -0.00000
      9       5.3999     -0.00000
     10       7.4134     -0.00000
     11       7.8050     -0.00000
     12      10.1179      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7937      1.00000
      2      -3.7532      1.00000
      3      -2.5812      1.00000
      4      -2.5365      1.00000
      5      -0.7612      1.00000
      6       0.1161      1.00000
      7       2.3109      1.02419
      8       2.6451      0.41938
      9       5.2655     -0.00000
     10       5.6625     -0.00000
     11       8.4303      0.00000
     12       9.0461      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7937      1.00000
      2      -3.7532      1.00000
      3      -2.5812      1.00000
      4      -2.5366      1.00000
      5      -0.7612      1.00000
      6       0.1161      1.00000
      7       2.3109      1.02419
      8       2.6449      0.42001
      9       5.2655     -0.00000
     10       5.6624     -0.00000
     11       8.4303      0.00000
     12       9.0417      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7937      1.00000
      2      -3.7532      1.00000
      3      -2.5812      1.00000
      4      -2.5366      1.00000
      5      -0.7613      1.00000
      6       0.1161      1.00000
      7       2.3109      1.02420
      8       2.6447      0.42117
      9       5.2655     -0.00000
     10       5.6623     -0.00000
     11       8.4303      0.00000
     12       9.0337      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7901      1.00000
      2      -7.5746      1.00000
      3      -5.4730      1.00000
      4      -2.7166      1.00000
      5       0.5732      1.00000
      6       4.2505     -0.00000
      7       5.7818     -0.00000
      8       6.2327     -0.00000
      9       6.9046     -0.00000
     10       7.1080     -0.00000
     11       7.2321     -0.00000
     12       8.7085      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7901      1.00000
      2      -7.5746      1.00000
      3      -5.4730      1.00000
      4      -2.7167      1.00000
      5       0.5732      1.00000
      6       4.2505     -0.00000
      7       5.7818     -0.00000
      8       6.2327     -0.00000
      9       6.9046     -0.00000
     10       7.1080     -0.00000
     11       7.2320     -0.00000
     12       8.7085      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7901      1.00000
      2      -7.5746      1.00000
      3      -5.4730      1.00000
      4      -2.7166      1.00000
      5       0.5732      1.00000
      6       4.2505     -0.00000
      7       5.7818     -0.00000
      8       6.2327     -0.00000
      9       6.9046     -0.00000
     10       7.1080     -0.00000
     11       7.2320     -0.00000
     12       8.7085      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.4360      1.00000
      2      -4.2156      1.00000
      3      -2.1081      1.00000
      4      -0.4888      1.00000
      5       0.3235      1.00000
      6       1.2513      1.00000
      7       2.9977     -0.01227
      8       3.8099     -0.00000
      9       4.5377     -0.00000
     10       5.3547     -0.00000
     11       6.1220     -0.00000
     12       7.6119     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4360      1.00000
      2      -4.2156      1.00000
      3      -2.1081      1.00000
      4      -0.4888      1.00000
      5       0.3235      1.00000
      6       1.2513      1.00000
      7       2.9977     -0.01227
      8       3.8099     -0.00000
      9       4.5376     -0.00000
     10       5.3547     -0.00000
     11       6.1220     -0.00000
     12       7.6119     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.4360      1.00000
      2      -4.2156      1.00000
      3      -2.1081      1.00000
      4      -0.4888      1.00000
      5       0.3235      1.00000
      6       1.2513      1.00000
      7       2.9977     -0.01227
      8       3.8099     -0.00000
      9       4.5376     -0.00000
     10       5.3547     -0.00000
     11       6.1220     -0.00000
     12       7.6126     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.4360      1.00000
      2      -4.2156      1.00000
      3      -2.1081      1.00000
      4      -0.4888      1.00000
      5       0.3235      1.00000
      6       1.2513      1.00000
      7       2.9977     -0.01226
      8       3.8099     -0.00000
      9       4.5377     -0.00000
     10       5.3547     -0.00000
     11       6.1220     -0.00000
     12       7.6126     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4360      1.00000
      2      -4.2156      1.00000
      3      -2.1082      1.00000
      4      -0.4888      1.00000
      5       0.3235      1.00000
      6       1.2513      1.00000
      7       2.9977     -0.01227
      8       3.8099     -0.00000
      9       4.5376     -0.00000
     10       5.3547     -0.00000
     11       6.1220     -0.00000
     12       7.6122     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.4360      1.00000
      2      -4.2156      1.00000
      3      -2.1081      1.00000
      4      -0.4888      1.00000
      5       0.3235      1.00000
      6       1.2513      1.00000
      7       2.9977     -0.01227
      8       3.8099     -0.00000
      9       4.5377     -0.00000
     10       5.3547     -0.00000
     11       6.1220     -0.00000
     12       7.6197     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.2809      1.00000
      2      -1.1980      1.00000
      3      -1.1936      1.00000
      4      -0.1437      1.00000
      5      -0.1109      1.00000
      6      -0.0863      1.00000
      7       1.6851      1.00000
      8       1.7049      1.00000
      9       3.2287     -0.00009
     10       4.8867     -0.00000
     11       5.1336     -0.00000
     12       5.1739     -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
  8.090  13.810  -0.000  -0.001   0.000  -0.000  -0.004   0.000
 13.810  23.570  -0.000  -0.003   0.000  -0.000  -0.007   0.000
 -0.000  -0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.001  -0.003   0.000   1.879  -0.000   0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468   0.000   0.000  15.776   0.000   0.000
 -0.004  -0.007   0.000   5.471  -0.000   0.000  15.784  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.776
 pseudopotential strength for first ion, spin component:           2
  8.089  13.809   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.809  23.568   0.000  -0.003  -0.000   0.000  -0.008  -0.000
  0.000   0.000   1.878   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.879  -0.000   0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.775   0.000   0.000
 -0.005  -0.008   0.000   5.470  -0.000   0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
115.613 -61.752   0.000  -0.195  -0.000  -0.000  -0.004   0.000
-61.752  32.984  -0.000   0.094   0.000   0.000   0.004  -0.000
  0.000  -0.000   2.070  -0.000   0.000  -0.321   0.000  -0.000
 -0.195   0.094  -0.000   1.725   0.000   0.000  -0.264  -0.000
 -0.000   0.000   0.000   0.000   2.070  -0.000  -0.000  -0.321
 -0.000   0.000  -0.321   0.000  -0.000   0.050  -0.000   0.000
 -0.004   0.004   0.000  -0.264  -0.000  -0.000   0.041   0.000
  0.000  -0.000  -0.000  -0.000  -0.321   0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.040   0.016  -0.000   0.138   0.000   0.000  -0.021  -0.000
  0.016  -0.006   0.000  -0.073  -0.000  -0.000   0.011   0.000
 -0.000   0.000   0.011   0.000  -0.000  -0.002  -0.000   0.000
  0.138  -0.073   0.000   0.160  -0.000  -0.000  -0.023   0.000
  0.000  -0.000  -0.000  -0.000   0.011   0.000   0.000  -0.002
  0.000  -0.000  -0.002  -0.000   0.000   0.000   0.000  -0.000
 -0.021   0.011  -0.000  -0.023   0.000   0.000   0.003  -0.000
 -0.000   0.000   0.000   0.000  -0.002  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.8388: real time     17.9643
    FORNL :  cpu time      0.3050: real time      0.3093
    FORCOR:  cpu time      1.8757: real time      1.8863
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.251E-04 0.606E-04 0.155E+03   0.447E-13 0.274E-13 -.154E+03   0.267E-04 -.648E-04 -.103E+01
   -.420E-04 0.113E-03 0.490E+02   -.124E-12 -.737E-13 -.500E+02   0.463E-04 -.129E-03 0.116E+01
   0.464E-04 -.117E-03 -.502E+02   0.123E-12 0.748E-13 0.512E+02   -.523E-04 0.133E-03 -.962E+00
   0.730E-05 -.414E-04 -.153E+03   -.421E-13 -.236E-13 0.153E+03   -.899E-05 0.452E-04 0.800E+00
 -----------------------------------------------------------------------------------------------
   -.138E-04 0.162E-04 0.218E-01   0.721E-15 0.484E-14 -.284E-13   0.117E-04 -.152E-04 -.250E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000002     -0.000003     -0.223421
      1.42873      0.82488      2.31574         0.000003     -0.000015      0.054531
      2.85746      1.64976      4.70031        -0.000004      0.000015      0.069501
      0.00000      0.00000      7.06347        -0.000001      0.000003      0.099389
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002      0.000000     -0.003880


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08105767 eV

  energy  without entropy=      -11.08950116  energy(sigma->0) =      -11.08387216
 
 d Force = 0.1178280E-02[ 0.115E-02, 0.121E-02]  d Energy = 0.1222157E-02-0.439E-04
 d Force = 0.1217865E+01[ 0.122E+01, 0.122E+01]  d Ewald  = 0.1217865E+01-0.216E-07


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


    POTLOK:  cpu time      1.8636: real time      1.8743


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.853E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   6.5383
 eigenvalue spectrum of G is  6.5383  6.5383


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


    WAVPRE:  cpu time      0.0053: real time      0.0585
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0165: real time      0.0166
    POTLOK:  cpu time      1.8633: real time      1.8744
    EDDIAG:  cpu time     21.5336: real time     21.7046
    CHARGE:  cpu time      0.0885: real time      0.0894
 writing wavefunctions
     LOOP+:  cpu time    303.7314: real time    306.2309


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


    POTLOK:  cpu time      0.6440: real time      0.6490
    SETDIJ:  cpu time      1.2294: real time      1.2349
    TRIAL :  cpu time     21.6569: real time     21.8283
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0889: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     23.6222: real time     23.8056

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1489469E+00  (-0.1151721E+00)
 number of electron      12.0000000 magnetization       0.2276281
 augmentation part       -0.0058064 magnetization       0.0002574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.09706416
  -Hartree energ DENC   =      -488.61429915
  -exchange      EXHF   =        26.39431782
  -V(xc)+E(xc)   XCENC  =       -66.94051457
  PAW double counting   =     79789.94010527   -79709.17058085
  entropy T*S    EENTRO =         0.00779022
  eigenvalues    EBANDS =       -29.55503452
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93210300 eV

  energy without entropy =      -10.93989323  energy(sigma->0) =      -10.93469974
  exchange ACFDT corr.  =         0.00287172  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6430: real time      0.6483
    SETDIJ:  cpu time      1.2298: real time      1.2352
    TRIAL :  cpu time     21.6485: real time     21.8208
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0890: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.6121: real time     23.7960

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7218153E-01  (-0.5448186E-01)
 number of electron      12.0000000 magnetization       0.2271259
 augmentation part       -0.0055289 magnetization       0.0002309

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.09706416
  -Hartree energ DENC   =      -484.87693452
  -exchange      EXHF   =        26.37049612
  -V(xc)+E(xc)   XCENC  =       -66.94907110
  PAW double counting   =     79613.44451070   -79532.67414688
  entropy T*S    EENTRO =         0.00787295
  eigenvalues    EBANDS =       -33.33342640
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.00428453 eV

  energy without entropy =      -11.01215748  energy(sigma->0) =      -11.00690885
  exchange ACFDT corr.  =         0.00211535  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6434: real time      0.6483
    SETDIJ:  cpu time      1.2273: real time      1.2329
    TRIAL :  cpu time     21.6289: real time     21.8008
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0885: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     23.5895: real time     23.7729

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3651313E-01  (-0.3364344E-01)
 number of electron      12.0000000 magnetization       0.2276511
 augmentation part       -0.0053181 magnetization       0.0002267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.09706416
  -Hartree energ DENC   =      -482.01437813
  -exchange      EXHF   =        26.34948545
  -V(xc)+E(xc)   XCENC  =       -66.95670613
  PAW double counting   =     79510.96414825   -79430.19322368
  entropy T*S    EENTRO =         0.00776547
  eigenvalues    EBANDS =       -36.20449367
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.04079766 eV

  energy without entropy =      -11.04856313  energy(sigma->0) =      -11.04338615
  exchange ACFDT corr.  =         0.00306345  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6433: real time      0.6486
    SETDIJ:  cpu time      1.2295: real time      1.2349
    TRIAL :  cpu time     21.6805: real time     21.8538
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0890: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.6435: real time     23.8285

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2076757E-01  (-0.1823177E-01)
 number of electron      12.0000000 magnetization       0.2285254
 augmentation part       -0.0051869 magnetization       0.0002350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.09706416
  -Hartree energ DENC   =      -481.77459101
  -exchange      EXHF   =        26.34291599
  -V(xc)+E(xc)   XCENC  =       -66.95947942
  PAW double counting   =     79549.33442634   -79468.56387582
  entropy T*S    EENTRO =         0.00766576
  eigenvalues    EBANDS =       -36.45522411
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06156523 eV

  energy without entropy =      -11.06923100  energy(sigma->0) =      -11.06412049
  exchange ACFDT corr.  =         0.00307341  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6433: real time      0.6486
    SETDIJ:  cpu time      1.2289: real time      1.2344
    TRIAL :  cpu time     21.6535: real time     21.8269
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0886: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     23.6157: real time     23.8008

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1306227E-01  (-0.9225642E-02)
 number of electron      12.0000000 magnetization       0.2292149
 augmentation part       -0.0050684 magnetization       0.0002433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.09706416
  -Hartree energ DENC   =      -482.92162070
  -exchange      EXHF   =        26.34635736
  -V(xc)+E(xc)   XCENC  =       -66.95877298
  PAW double counting   =     79703.77102215   -79623.00140405
  entropy T*S    EENTRO =         0.00762847
  eigenvalues    EBANDS =       -35.32437237
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.07462750 eV

  energy without entropy =      -11.08225597  energy(sigma->0) =      -11.07717032
  exchange ACFDT corr.  =         0.00303095  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6480
    SETDIJ:  cpu time      1.2235: real time      1.2289
    TRIAL :  cpu time     21.6566: real time     21.8290
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0889: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     23.6132: real time     23.7972

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5338277E-02  (-0.4196846E-02)
 number of electron      12.0000000 magnetization       0.2296307
 augmentation part       -0.0049291 magnetization       0.0002467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.09706416
  -Hartree energ DENC   =      -483.79738637
  -exchange      EXHF   =        26.35157060
  -V(xc)+E(xc)   XCENC  =       -66.95723340
  PAW double counting   =     79957.02205155   -79876.25327410
  entropy T*S    EENTRO =         0.00764477
  eigenvalues    EBANDS =       -34.45981984
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.07996578 eV

  energy without entropy =      -11.08761055  energy(sigma->0) =      -11.08251403
  exchange ACFDT corr.  =         0.00300511  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6430: real time      0.6486
    SETDIJ:  cpu time      1.2223: real time      1.2276
    TRIAL :  cpu time     21.6892: real time     21.8615
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0886: real time      0.0896
    --------------------------------------------
      LOOP:  cpu time     23.6446: real time     23.8287

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3151101E-02  (-0.2762650E-02)
 number of electron      12.0000000 magnetization       0.2298245
 augmentation part       -0.0047748 magnetization       0.0002453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.09706416
  -Hartree energ DENC   =      -483.88365794
  -exchange      EXHF   =        26.35440852
  -V(xc)+E(xc)   XCENC  =       -66.95632513
  PAW double counting   =     80273.97425761   -80193.20592263
  entropy T*S    EENTRO =         0.00768732
  eigenvalues    EBANDS =       -34.38001938
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08311688 eV

  energy without entropy =      -11.09080420  energy(sigma->0) =      -11.08567932
  exchange ACFDT corr.  =         0.00301159  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6431: real time      0.6485
    SETDIJ:  cpu time      1.2232: real time      1.2285
    TRIAL :  cpu time     21.6605: real time     21.8331
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0890: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.6173: real time     23.8015

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1740153E-02  (-0.1364262E-02)
 number of electron      12.0000000 magnetization       0.2299442
 augmentation part       -0.0046193 magnetization       0.0002434

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.09706416
  -Hartree energ DENC   =      -483.56512215
  -exchange      EXHF   =        26.35475521
  -V(xc)+E(xc)   XCENC  =       -66.95618226
  PAW double counting   =     80605.29491104   -80524.52665500
  entropy T*S    EENTRO =         0.00772676
  eigenvalues    EBANDS =       -34.70074851
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08485703 eV

  energy without entropy =      -11.09258380  energy(sigma->0) =      -11.08743262
  exchange ACFDT corr.  =         0.00303152  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6435: real time      0.6487
    SETDIJ:  cpu time      1.2235: real time      1.2287
    TRIAL :  cpu time     21.6651: real time     21.8371
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0896: real time      0.0905
    --------------------------------------------
      LOOP:  cpu time     23.6231: real time     23.8065

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1053202E-02  (-0.1011481E-02)
 number of electron      12.0000000 magnetization       0.2301225
 augmentation part       -0.0044726 magnetization       0.0002433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.09706416
  -Hartree energ DENC   =      -483.34724678
  -exchange      EXHF   =        26.35411146
  -V(xc)+E(xc)   XCENC  =       -66.95635592
  PAW double counting   =     80921.28280237   -80840.51450091
  entropy T*S    EENTRO =         0.00774382
  eigenvalues    EBANDS =       -34.91894453
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08591023 eV

  energy without entropy =      -11.09365405  energy(sigma->0) =      -11.08849151
  exchange ACFDT corr.  =         0.00304850  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6433: real time      0.6491
    SETDIJ:  cpu time      1.2335: real time      1.2390
    TRIAL :  cpu time     21.6761: real time     21.8501
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0889: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     23.6432: real time     23.8296

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7518801E-03  (-0.6243184E-03)
 number of electron      12.0000000 magnetization       0.2303509
 augmentation part       -0.0043404 magnetization       0.0002438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.09706416
  -Hartree energ DENC   =      -483.37594953
  -exchange      EXHF   =        26.35354567
  -V(xc)+E(xc)   XCENC  =       -66.95653495
  PAW double counting   =     81212.59523983   -81131.82683292
  entropy T*S    EENTRO =         0.00774609
  eigenvalues    EBANDS =       -34.89037135
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08666211 eV

  energy without entropy =      -11.09440821  energy(sigma->0) =      -11.08924415
  exchange ACFDT corr.  =         0.00308235  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6426: real time      0.6479
    SETDIJ:  cpu time      1.2339: real time      1.2393
    TRIAL :  cpu time     21.6453: real time     21.8182
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0896: real time      0.0908
    --------------------------------------------
      LOOP:  cpu time     23.6130: real time     23.7978

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4615269E-03  (-0.2660112E-03)
 number of electron      12.0000000 magnetization       0.2305437
 augmentation part       -0.0042282 magnetization       0.0002439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.09706416
  -Hartree energ DENC   =      -483.49452815
  -exchange      EXHF   =        26.35326954
  -V(xc)+E(xc)   XCENC  =       -66.95665939
  PAW double counting   =     81477.72969040   -81396.96128608
  entropy T*S    EENTRO =         0.00775458
  eigenvalues    EBANDS =       -34.77185338
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08712364 eV

  energy without entropy =      -11.09487822  energy(sigma->0) =      -11.08970850
  exchange ACFDT corr.  =         0.00307092  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6483
    SETDIJ:  cpu time      1.2323: real time      1.2378
    TRIAL :  cpu time     21.6314: real time     21.8036
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0888: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     23.5971: real time     23.7809

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1842067E-03  (-0.1499834E-03)
 number of electron      12.0000000 magnetization       0.2306763
 augmentation part       -0.0041351 magnetization       0.0002435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.09706416
  -Hartree energ DENC   =      -483.53955572
  -exchange      EXHF   =        26.35311098
  -V(xc)+E(xc)   XCENC  =       -66.95675770
  PAW double counting   =     81707.65727102   -81626.88892913
  entropy T*S    EENTRO =         0.00777436
  eigenvalues    EBANDS =       -34.72669919
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08730785 eV

  energy without entropy =      -11.09508221  energy(sigma->0) =      -11.08989930
  exchange ACFDT corr.  =         0.00306949  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6486
    SETDIJ:  cpu time      1.2190: real time      1.2243
    TRIAL :  cpu time     21.6506: real time     21.8236
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0889: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.6034: real time     23.7882

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1173982E-03  (-0.7809782E-04)
 number of electron      12.0000000 magnetization       0.2307888
 augmentation part       -0.0040579 magnetization       0.0002431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.09706416
  -Hartree energ DENC   =      -483.49758162
  -exchange      EXHF   =        26.35295313
  -V(xc)+E(xc)   XCENC  =       -66.95685610
  PAW double counting   =     81901.80387210   -81821.03558162
  entropy T*S    EENTRO =         0.00779496
  eigenvalues    EBANDS =       -34.76850279
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08742525 eV

  energy without entropy =      -11.09522021  energy(sigma->0) =      -11.09002357
  exchange ACFDT corr.  =         0.00308022  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  14)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6478
    SETDIJ:  cpu time      1.2321: real time      1.2377
    TRIAL :  cpu time     21.6470: real time     21.8192
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.6127: real time     23.7962

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5454999E-04  (-0.3824136E-04)
 number of electron      12.0000000 magnetization       0.2309105
 augmentation part       -0.0039929 magnetization       0.0002432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.09706416
  -Hartree energ DENC   =      -483.44317597
  -exchange      EXHF   =        26.35288403
  -V(xc)+E(xc)   XCENC  =       -66.95692084
  PAW double counting   =     82064.93672639   -81984.16855621
  entropy T*S    EENTRO =         0.00780937
  eigenvalues    EBANDS =       -34.82272946
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08747980 eV

  energy without entropy =      -11.09528916  energy(sigma->0) =      -11.09008292
  exchange ACFDT corr.  =         0.00309108  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  15)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6481
    SETDIJ:  cpu time      1.2327: real time      1.2381
    TRIAL :  cpu time     21.6888: real time     21.8614
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0887: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     23.6547: real time     23.8387

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2987185E-04  (-0.2447644E-04)
 number of electron      12.0000000 magnetization       0.2310323
 augmentation part       -0.0039359 magnetization       0.0002434

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.09706416
  -Hartree energ DENC   =      -483.42905206
  -exchange      EXHF   =        26.35296126
  -V(xc)+E(xc)   XCENC  =       -66.95693068
  PAW double counting   =     82203.11617178   -82122.34811315
  entropy T*S    EENTRO =         0.00781934
  eigenvalues    EBANDS =       -34.83685350
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08750967 eV

  energy without entropy =      -11.09532901  energy(sigma->0) =      -11.09011612
  exchange ACFDT corr.  =         0.00309967  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  16)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6482
    SETDIJ:  cpu time      1.2259: real time      1.2315
    TRIAL :  cpu time     21.6720: real time     21.8442
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0888: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time     23.6313: real time     23.8150

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1983263E-04  (-0.1848347E-04)
 number of electron      12.0000000 magnetization       0.2311357
 augmentation part       -0.0038835 magnetization       0.0002435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.09706416
  -Hartree energ DENC   =      -483.45021541
  -exchange      EXHF   =        26.35309517
  -V(xc)+E(xc)   XCENC  =       -66.95691168
  PAW double counting   =     82323.21145431   -82242.44348032
  entropy T*S    EENTRO =         0.00782837
  eigenvalues    EBANDS =       -34.81578822
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08752950 eV

  energy without entropy =      -11.09535787  energy(sigma->0) =      -11.09013896
  exchange ACFDT corr.  =         0.00310649  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  17)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6486
    SETDIJ:  cpu time      1.2307: real time      1.2361
    TRIAL :  cpu time     21.6687: real time     21.8423
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0892: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.6335: real time     23.8186

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1521686E-04  (-0.1192907E-04)
 number of electron      12.0000000 magnetization       0.2312151
 augmentation part       -0.0038349 magnetization       0.0002431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.09706416
  -Hartree energ DENC   =      -483.47508369
  -exchange      EXHF   =        26.35316749
  -V(xc)+E(xc)   XCENC  =       -66.95690477
  PAW double counting   =     82431.21819375   -82350.45026600
  entropy T*S    EENTRO =         0.00783743
  eigenvalues    EBANDS =       -34.79097719
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08754472 eV

  energy without entropy =      -11.09538215  energy(sigma->0) =      -11.09015719
  exchange ACFDT corr.  =         0.00311248  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  18)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6486
    SETDIJ:  cpu time      1.2278: real time      1.2331
    TRIAL :  cpu time     21.6909: real time     21.8633
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.5512: real time     21.7229
    CHARGE:  cpu time      0.0880: real time      0.0892
    --------------------------------------------
      LOOP:  cpu time     45.2022: real time     45.5586

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9962285E-05  (-0.8985807E-05)
 number of electron      12.0000000 magnetization       0.2312759
 augmentation part       -0.0037912 magnetization       0.0002422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.09706416
  -Hartree energ DENC   =      -483.48263739
  -exchange      EXHF   =        26.35306791
  -V(xc)+E(xc)   XCENC  =       -66.95692484
  PAW double counting   =     82529.57984305   -82448.81196000
  entropy T*S    EENTRO =         0.00784626
  eigenvalues    EBANDS =       -34.78335459
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08755468 eV

  energy without entropy =      -11.09540094  energy(sigma->0) =      -11.09017010
  exchange ACFDT corr.  =         0.00311787  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1711


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5549       2 -70.3179       3 -70.3403       4 -70.6118
 
 
 
 E-fermi :   2.5837     XC(G=0):  -4.8070     alpha+bet : -8.1680

 Fermi energy:         2.5837072261

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2536      1.00000
      2     -10.1028      1.00000
      3      -8.0802      1.00000
      4      -5.5023      1.00000
      5      -2.1105      1.00000
      6       1.4125      1.00000
      7       4.4177     -0.00000
      8       6.4651     -0.00000
      9       6.5926     -0.00000
     10      10.6947      0.00000
     11      10.8268      0.00000
     12      15.6778      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4173      1.00000
      2      -9.2628      1.00000
      3      -7.2274      1.00000
      4      -4.6370      1.00000
      5      -1.2494      1.00000
      6       2.2780      1.02639
      7       5.1293     -0.00000
      8       7.1423     -0.00000
      9       7.2536     -0.00000
     10       9.2024      0.00000
     11      10.0042      0.00000
     12      11.3361      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4173      1.00000
      2      -9.2628      1.00000
      3      -7.2274      1.00000
      4      -4.6370      1.00000
      5      -1.2494      1.00000
      6       2.2780      1.02639
      7       5.1293     -0.00000
      8       7.1423     -0.00000
      9       7.2536     -0.00000
     10       9.2024      0.00000
     11      10.0042      0.00000
     12      11.3361      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4173      1.00000
      2      -9.2628      1.00000
      3      -7.2274      1.00000
      4      -4.6370      1.00000
      5      -1.2494      1.00000
      6       2.2780      1.02639
      7       5.1293     -0.00000
      8       7.1423     -0.00000
      9       7.2536     -0.00000
     10       9.2024      0.00000
     11      10.0042      0.00000
     12      11.3361      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.9057      1.00000
      2      -6.7381      1.00000
      3      -4.6664      1.00000
      4      -2.0839      1.00000
      5       1.1580      1.00000
      6       2.1982      1.00993
      7       3.3966     -0.00000
      8       4.8922     -0.00000
      9       5.3617     -0.00000
     10       7.3191     -0.00000
     11       7.6792     -0.00000
     12      10.0163      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9057      1.00000
      2      -6.7381      1.00000
      3      -4.6664      1.00000
      4      -2.0839      1.00000
      5       1.1580      1.00000
      6       2.1982      1.00993
      7       3.3966     -0.00000
      8       4.8923     -0.00000
      9       5.3617     -0.00000
     10       7.3192     -0.00000
     11       7.6792     -0.00000
     12       9.8231      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9057      1.00000
      2      -6.7381      1.00000
      3      -4.6664      1.00000
      4      -2.0839      1.00000
      5       1.1580      1.00000
      6       2.1982      1.00993
      7       3.3966     -0.00000
      8       4.8923     -0.00000
      9       5.3617     -0.00000
     10       7.3192     -0.00000
     11       7.6792     -0.00000
     12       9.9998      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7268      1.00000
      2      -3.7026      1.00000
      3      -2.5618      1.00000
      4      -2.5375      1.00000
      5      -0.7707      1.00000
      6       0.0861      1.00000
      7       2.1847      1.00817
      8       2.4076      1.00596
      9       5.2001     -0.00000
     10       5.5756     -0.00000
     11       8.1761      0.00000
     12       8.8224      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7268      1.00000
      2      -3.7026      1.00000
      3      -2.5618      1.00000
      4      -2.5375      1.00000
      5      -0.7707      1.00000
      6       0.0861      1.00000
      7       2.1847      1.00817
      8       2.4076      1.00595
      9       5.2001     -0.00000
     10       5.5756     -0.00000
     11       8.1761      0.00000
     12       8.8223      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7268      1.00000
      2      -3.7026      1.00000
      3      -2.5618      1.00000
      4      -2.5375      1.00000
      5      -0.7707      1.00000
      6       0.0861      1.00000
      7       2.1847      1.00817
      8       2.4077      1.00593
      9       5.2001     -0.00000
     10       5.5756     -0.00000
     11       8.1761      0.00000
     12       8.8223      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7426      1.00000
      2      -7.5805      1.00000
      3      -5.5184      1.00000
      4      -2.9179      1.00000
      5       0.4506      1.00000
      6       3.8170     -0.00000
      7       5.7967     -0.00000
      8       6.2712     -0.00000
      9       6.8484     -0.00000
     10       7.1275     -0.00000
     11       7.2435     -0.00000
     12       8.7034      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7426      1.00000
      2      -7.5805      1.00000
      3      -5.5184      1.00000
      4      -2.9179      1.00000
      5       0.4506      1.00000
      6       3.8170     -0.00000
      7       5.7967     -0.00000
      8       6.2712     -0.00000
      9       6.8485     -0.00000
     10       7.1275     -0.00000
     11       7.2435     -0.00000
     12       8.7034      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7426      1.00000
      2      -7.5805      1.00000
      3      -5.5184      1.00000
      4      -2.9179      1.00000
      5       0.4506      1.00000
      6       3.8170     -0.00000
      7       5.7967     -0.00000
      8       6.2712     -0.00000
      9       6.8485     -0.00000
     10       7.1275     -0.00000
     11       7.2435     -0.00000
     12       8.7034      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3799      1.00000
      2      -4.2090      1.00000
      3      -2.1324      1.00000
      4      -0.4489      1.00000
      5       0.2776      1.00000
      6       1.1756      1.00000
      7       2.9830     -0.00809
      8       3.7720     -0.00000
      9       4.5272     -0.00000
     10       5.3101     -0.00000
     11       6.0476     -0.00000
     12       7.2962     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3799      1.00000
      2      -4.2090      1.00000
      3      -2.1324      1.00000
      4      -0.4489      1.00000
      5       0.2776      1.00000
      6       1.1756      1.00000
      7       2.9830     -0.00809
      8       3.7719     -0.00000
      9       4.5272     -0.00000
     10       5.3101     -0.00000
     11       6.0476     -0.00000
     12       7.2961     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3799      1.00000
      2      -4.2090      1.00000
      3      -2.1324      1.00000
      4      -0.4489      1.00000
      5       0.2776      1.00000
      6       1.1756      1.00000
      7       2.9830     -0.00809
      8       3.7719     -0.00000
      9       4.5272     -0.00000
     10       5.3101     -0.00000
     11       6.0476     -0.00000
     12       7.2954     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3799      1.00000
      2      -4.2090      1.00000
      3      -2.1324      1.00000
      4      -0.4489      1.00000
      5       0.2776      1.00000
      6       1.1756      1.00000
      7       2.9830     -0.00809
      8       3.7720     -0.00000
      9       4.5272     -0.00000
     10       5.3101     -0.00000
     11       6.0476     -0.00000
     12       7.2976     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3799      1.00000
      2      -4.2090      1.00000
      3      -2.1324      1.00000
      4      -0.4489      1.00000
      5       0.2776      1.00000
      6       1.1756      1.00000
      7       2.9830     -0.00809
      8       3.7720     -0.00000
      9       4.5272     -0.00000
     10       5.3101     -0.00000
     11       6.0476     -0.00000
     12       7.2956     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3799      1.00000
      2      -4.2090      1.00000
      3      -2.1324      1.00000
      4      -0.4489      1.00000
      5       0.2776      1.00000
      6       1.1756      1.00000
      7       2.9830     -0.00809
      8       3.7719     -0.00000
      9       4.5272     -0.00000
     10       5.3101     -0.00000
     11       6.0476     -0.00000
     12       7.2960     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.2003      1.00000
      2      -1.1474      1.00000
      3      -1.1389      1.00000
      4      -0.1454      1.00000
      5      -0.0995      1.00000
      6      -0.0383      1.00000
      7       1.6882      1.00000
      8       1.7199      1.00000
      9       3.1820     -0.00010
     10       4.7578     -0.00000
     11       4.9836     -0.00000
     12       5.0226     -0.00000
 Fermi energy:         2.5837072261

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1602      1.00000
      2      -9.9959      1.00000
      3      -7.9507      1.00000
      4      -5.2736      1.00000
      5      -1.8756      1.00000
      6       2.0998      1.00164
      7       4.5273     -0.00000
      8       6.5336     -0.00000
      9       6.7330     -0.00000
     10      10.7979      0.00000
     11      10.9074      0.00000
     12      15.7191      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3269      1.00000
      2      -9.1608      1.00000
      3      -7.1078      1.00000
      4      -4.4254      1.00000
      5      -1.0482      1.00000
      6       2.8651     -0.03153
      7       5.2182     -0.00000
      8       7.1966     -0.00000
      9       7.3725     -0.00000
     10       9.2539      0.00000
     11      10.0572      0.00000
     12      11.4162      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3269      1.00000
      2      -9.1608      1.00000
      3      -7.1078      1.00000
      4      -4.4254      1.00000
      5      -1.0482      1.00000
      6       2.8651     -0.03153
      7       5.2182     -0.00000
      8       7.1966     -0.00000
      9       7.3725     -0.00000
     10       9.2539      0.00000
     11      10.0572      0.00000
     12      11.4162      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3269      1.00000
      2      -9.1608      1.00000
      3      -7.1078      1.00000
      4      -4.4254      1.00000
      5      -1.0482      1.00000
      6       2.8651     -0.03153
      7       5.2182     -0.00000
      8       7.1966     -0.00000
      9       7.3725     -0.00000
     10       9.2539      0.00000
     11      10.0572      0.00000
     12      11.4162      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8230      1.00000
      2      -6.6470      1.00000
      3      -4.5673      1.00000
      4      -1.9056      1.00000
      5       1.2609      1.00000
      6       2.2995      1.03079
      7       3.4680     -0.00000
      8       5.2061     -0.00000
      9       5.4326     -0.00000
     10       7.3576     -0.00000
     11       7.7870     -0.00000
     12       9.9715      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8230      1.00000
      2      -6.6470      1.00000
      3      -4.5673      1.00000
      4      -1.9056      1.00000
      5       1.2609      1.00000
      6       2.2995      1.03079
      7       3.4680     -0.00000
      8       5.2061     -0.00000
      9       5.4326     -0.00000
     10       7.3576     -0.00000
     11       7.7869     -0.00000
     12       9.7591      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8230      1.00000
      2      -6.6470      1.00000
      3      -4.5673      1.00000
      4      -1.9056      1.00000
      5       1.2609      1.00000
      6       2.2995      1.03079
      7       3.4679     -0.00000
      8       5.2060     -0.00000
      9       5.4326     -0.00000
     10       7.3576     -0.00000
     11       7.7869     -0.00000
     12       9.8457      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6665      1.00000
      2      -3.6191      1.00000
      3      -2.4927      1.00000
      4      -2.4488      1.00000
      5      -0.6939      1.00000
      6       0.1575      1.00000
      7       2.2846      1.02789
      8       2.6444      0.26172
      9       5.2863     -0.00000
     10       5.6753     -0.00000
     11       8.3618      0.00000
     12       9.0157      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6665      1.00000
      2      -3.6191      1.00000
      3      -2.4927      1.00000
      4      -2.4488      1.00000
      5      -0.6939      1.00000
      6       0.1575      1.00000
      7       2.2847      1.02789
      8       2.6443      0.26194
      9       5.2863     -0.00000
     10       5.6753     -0.00000
     11       8.3618      0.00000
     12       9.0150      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6665      1.00000
      2      -3.6191      1.00000
      3      -2.4927      1.00000
      4      -2.4488      1.00000
      5      -0.6939      1.00000
      6       0.1575      1.00000
      7       2.2847      1.02789
      8       2.6442      0.26235
      9       5.2863     -0.00000
     10       5.6752     -0.00000
     11       8.3618      0.00000
     12       9.0136      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6576      1.00000
      2      -7.4868      1.00000
      3      -5.4150      1.00000
      4      -2.7348      1.00000
      5       0.5938      1.00000
      6       4.2117     -0.00000
      7       5.8644     -0.00000
      8       6.3318     -0.00000
      9       6.8862     -0.00000
     10       7.1812     -0.00000
     11       7.3058     -0.00000
     12       8.7381      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6576      1.00000
      2      -7.4868      1.00000
      3      -5.4150      1.00000
      4      -2.7348      1.00000
      5       0.5938      1.00000
      6       4.2117     -0.00000
      7       5.8644     -0.00000
      8       6.3318     -0.00000
      9       6.8862     -0.00000
     10       7.1812     -0.00000
     11       7.3058     -0.00000
     12       8.7381      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6576      1.00000
      2      -7.4868      1.00000
      3      -5.4150      1.00000
      4      -2.7348      1.00000
      5       0.5938      1.00000
      6       4.2117     -0.00000
      7       5.8644     -0.00000
      8       6.3318     -0.00000
      9       6.8862     -0.00000
     10       7.1812     -0.00000
     11       7.3058     -0.00000
     12       8.7381      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3043      1.00000
      2      -4.1279      1.00000
      3      -2.0474      1.00000
      4      -0.3673      1.00000
      5       0.3595      1.00000
      6       1.2916      1.00000
      7       3.0480     -0.00249
      8       3.8545     -0.00000
      9       4.6254     -0.00000
     10       5.3915     -0.00000
     11       6.1479     -0.00000
     12       7.5589     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3043      1.00000
      2      -4.1279      1.00000
      3      -2.0474      1.00000
      4      -0.3673      1.00000
      5       0.3595      1.00000
      6       1.2916      1.00000
      7       3.0480     -0.00249
      8       3.8545     -0.00000
      9       4.6254     -0.00000
     10       5.3915     -0.00000
     11       6.1479     -0.00000
     12       7.5628     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3043      1.00000
      2      -4.1279      1.00000
      3      -2.0474      1.00000
      4      -0.3673      1.00000
      5       0.3595      1.00000
      6       1.2916      1.00000
      7       3.0480     -0.00249
      8       3.8545     -0.00000
      9       4.6254     -0.00000
     10       5.3915     -0.00000
     11       6.1478     -0.00000
     12       7.5636     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3043      1.00000
      2      -4.1279      1.00000
      3      -2.0474      1.00000
      4      -0.3673      1.00000
      5       0.3595      1.00000
      6       1.2916      1.00000
      7       3.0480     -0.00249
      8       3.8545     -0.00000
      9       4.6254     -0.00000
     10       5.3915     -0.00000
     11       6.1479     -0.00000
     12       7.5636     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3043      1.00000
      2      -4.1279      1.00000
      3      -2.0474      1.00000
      4      -0.3673      1.00000
      5       0.3595      1.00000
      6       1.2915      1.00000
      7       3.0480     -0.00249
      8       3.8545     -0.00000
      9       4.6254     -0.00000
     10       5.3915     -0.00000
     11       6.1478     -0.00000
     12       7.5632     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3043      1.00000
      2      -4.1279      1.00000
      3      -2.0474      1.00000
      4      -0.3673      1.00000
      5       0.3595      1.00000
      6       1.2916      1.00000
      7       3.0480     -0.00249
      8       3.8545     -0.00000
      9       4.6254     -0.00000
     10       5.3915     -0.00000
     11       6.1479     -0.00000
     12       7.5792     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1548      1.00000
      2      -1.0669      1.00000
      3      -1.0607      1.00000
      4      -0.0587      1.00000
      5      -0.0202      1.00000
      6       0.0036      1.00000
      7       1.7412      1.00000
      8       1.7651      1.00000
      9       3.2610     -0.00001
     10       4.8589     -0.00000
     11       5.1047     -0.00000
     12       5.1584     -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
  8.088  13.808  -0.000  -0.002   0.000  -0.000  -0.005   0.000
 13.808  23.567  -0.000  -0.003   0.000  -0.000  -0.008   0.000
 -0.000  -0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.003   0.000   1.880  -0.000   0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468   0.000   0.000  15.775   0.000   0.000
 -0.005  -0.008   0.000   5.470  -0.000   0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.087  13.807   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.807  23.564   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.878   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.879  -0.000   0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.774   0.000   0.000
 -0.005  -0.009   0.000   5.470  -0.000   0.000  15.781  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
115.947 -61.927   0.000  -0.237  -0.000  -0.000   0.002   0.000
-61.927  33.075  -0.000   0.117   0.000   0.000   0.000  -0.000
  0.000  -0.000   2.072  -0.000   0.000  -0.322   0.000  -0.000
 -0.237   0.117  -0.000   1.688   0.000   0.000  -0.259  -0.000
 -0.000   0.000   0.000   0.000   2.072  -0.000  -0.000  -0.322
 -0.000   0.000  -0.322   0.000  -0.000   0.050  -0.000   0.000
  0.002   0.000   0.000  -0.259  -0.000  -0.000   0.040   0.000
  0.000  -0.000  -0.000  -0.000  -0.322   0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.050   0.021  -0.000   0.133   0.000   0.000  -0.020  -0.000
  0.021  -0.008   0.000  -0.070  -0.000  -0.000   0.011   0.000
 -0.000   0.000   0.016   0.000  -0.000  -0.003  -0.000   0.000
  0.133  -0.070   0.000   0.161  -0.000  -0.000  -0.023   0.000
  0.000  -0.000  -0.000  -0.000   0.016   0.000   0.000  -0.003
  0.000  -0.000  -0.003  -0.000   0.000   0.000   0.000  -0.000
 -0.020   0.011  -0.000  -0.023   0.000   0.000   0.003  -0.000
 -0.000   0.000   0.000   0.000  -0.003  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.7420: real time     17.8692
    FORNL :  cpu time      0.3042: real time      0.3083
    FORCOR:  cpu time      1.8753: real time      1.8862
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.107E-04 0.252E-04 0.153E+03   0.517E-13 0.312E-13 -.152E+03   0.122E-04 -.276E-04 -.954E+00
   -.182E-04 0.477E-04 0.479E+02   -.129E-12 -.757E-13 -.490E+02   0.206E-04 -.507E-04 0.121E+01
   0.100E-04 -.391E-04 -.496E+02   0.116E-12 0.752E-13 0.505E+02   -.996E-05 0.476E-04 -.954E+00
   0.257E-05 -.126E-04 -.151E+03   -.381E-13 -.259E-13 0.150E+03   -.262E-05 0.125E-04 0.671E+00
 -----------------------------------------------------------------------------------------------
   -.181E-04 0.216E-04 0.216E-01   0.721E-15 0.484E-14 0.000E+00   0.203E-04 -.183E-04 -.318E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000003     -0.101068
      1.42873      0.82488      2.33104         0.000001     -0.000003      0.084644
      2.85746      1.64976      4.74728        -0.000000      0.000007      0.056100
      0.00000      0.00000      7.13848        -0.000001     -0.000001     -0.039676
 -----------------------------------------------------------------------------------
    total drift:                                0.000003      0.000003     -0.010879


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08755468 eV

  energy  without entropy=      -11.09540094  energy(sigma->0) =      -11.09017010
 
 d Force = 0.6253935E-02[ 0.954E-03, 0.116E-01]  d Energy = 0.6497012E-02-0.243E-03
 d Force = 0.1299687E+02[ 0.129E+02, 0.131E+02]  d Ewald  = 0.1299689E+02-0.248E-04


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


    POTLOK:  cpu time      1.8752: real time      1.8858


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.573E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  10.7565
 eigenvalue spectrum of G is 10.7565


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


    WAVPRE:  cpu time      0.0054: real time      0.0659
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0166: real time      0.0167
    POTLOK:  cpu time      1.8750: real time      1.8860
    EDDIAG:  cpu time     21.5919: real time     21.7629
    CHARGE:  cpu time      0.0886: real time      0.0895
 writing wavefunctions
     LOOP+:  cpu time    492.3439: real time    496.3482


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


    POTLOK:  cpu time      0.6441: real time      0.6493
    SETDIJ:  cpu time      1.2184: real time      1.2236
    TRIAL :  cpu time     21.6848: real time     21.8559
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0884: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time     23.6384: real time     23.8221

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1698165E-01  (-0.9679349E-02)
 number of electron      12.0000000 magnetization       0.2280577
 augmentation part       -0.0038362 magnetization       0.0002198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.68418277
  -Hartree energ DENC   =      -486.16754634
  -exchange      EXHF   =        26.36873553
  -V(xc)+E(xc)   XCENC  =       -66.95167562
  PAW double counting   =     82447.84078269   -82367.07435634
  entropy T*S    EENTRO =         0.00756740
  eigenvalues    EBANDS =       -36.68776824
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.07056306 eV

  energy without entropy =      -11.07813046  energy(sigma->0) =      -11.07308553
  exchange ACFDT corr.  =         0.00290431  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6477
    SETDIJ:  cpu time      1.2173: real time      1.2230
    TRIAL :  cpu time     21.6909: real time     21.8626
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0888: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time     23.6412: real time     23.8245

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7067212E-02  (-0.5706625E-02)
 number of electron      12.0000000 magnetization       0.2288565
 augmentation part       -0.0037938 magnetization       0.0002327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.68418277
  -Hartree energ DENC   =      -487.30795348
  -exchange      EXHF   =        26.37578546
  -V(xc)+E(xc)   XCENC  =       -66.94923331
  PAW double counting   =     82466.44311003   -82385.67689846
  entropy T*S    EENTRO =         0.00752865
  eigenvalues    EBANDS =       -35.56362384
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.07763028 eV

  energy without entropy =      -11.08515892  energy(sigma->0) =      -11.08013982
  exchange ACFDT corr.  =         0.00287893  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6434: real time      0.6487
    SETDIJ:  cpu time      1.2189: real time      1.2241
    TRIAL :  cpu time     21.6590: real time     21.8322
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0890: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.6117: real time     23.7966

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3992452E-02  (-0.3012186E-02)
 number of electron      12.0000000 magnetization       0.2288083
 augmentation part       -0.0037355 magnetization       0.0002402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.68418277
  -Hartree energ DENC   =      -488.18793046
  -exchange      EXHF   =        26.38210648
  -V(xc)+E(xc)   XCENC  =       -66.94696441
  PAW double counting   =     82508.02091734   -82427.25491005
  entropy T*S    EENTRO =         0.00757196
  eigenvalues    EBANDS =       -34.69598619
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08162273 eV

  energy without entropy =      -11.08919469  energy(sigma->0) =      -11.08414671
  exchange ACFDT corr.  =         0.00287031  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6438: real time      0.6487
    SETDIJ:  cpu time      1.2165: real time      1.2220
    TRIAL :  cpu time     21.6812: real time     21.8511
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0889: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.6318: real time     23.8132

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2199255E-02  (-0.1836331E-02)
 number of electron      12.0000000 magnetization       0.2283510
 augmentation part       -0.0036735 magnetization       0.0002428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.68418277
  -Hartree energ DENC   =      -488.32682643
  -exchange      EXHF   =        26.38465069
  -V(xc)+E(xc)   XCENC  =       -66.94599693
  PAW double counting   =     82564.14243943   -82483.37636368
  entropy T*S    EENTRO =         0.00764461
  eigenvalues    EBANDS =       -34.56291296
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08382198 eV

  energy without entropy =      -11.09146659  energy(sigma->0) =      -11.08637019
  exchange ACFDT corr.  =         0.00295046  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6431: real time      0.6482
    SETDIJ:  cpu time      1.2169: real time      1.2222
    TRIAL :  cpu time     21.6773: real time     21.8481
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0896: real time      0.0905
    --------------------------------------------
      LOOP:  cpu time     23.6283: real time     23.8105

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1372461E-02  (-0.9661733E-03)
 number of electron      12.0000000 magnetization       0.2279504
 augmentation part       -0.0036170 magnetization       0.0002440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.68418277
  -Hartree energ DENC   =      -488.02666861
  -exchange      EXHF   =        26.38426697
  -V(xc)+E(xc)   XCENC  =       -66.94608116
  PAW double counting   =     82624.48663883   -82543.72041921
  entropy T*S    EENTRO =         0.00769319
  eigenvalues    EBANDS =       -34.86419180
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08519444 eV

  energy without entropy =      -11.09288763  energy(sigma->0) =      -11.08775884
  exchange ACFDT corr.  =         0.00297609  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6437: real time      0.6485
    SETDIJ:  cpu time      1.2188: real time      1.2243
    TRIAL :  cpu time     21.6934: real time     21.8612
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0885: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     23.6458: real time     23.8250

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6742442E-03  (-0.5170465E-03)
 number of electron      12.0000000 magnetization       0.2277887
 augmentation part       -0.0035708 magnetization       0.0002456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.68418277
  -Hartree energ DENC   =      -487.75855984
  -exchange      EXHF   =        26.38301606
  -V(xc)+E(xc)   XCENC  =       -66.94649999
  PAW double counting   =     82682.78129429   -82602.01491392
  entropy T*S    EENTRO =         0.00770733
  eigenvalues    EBANDS =       -35.13151440
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08586869 eV

  energy without entropy =      -11.09357601  energy(sigma->0) =      -11.08843780
  exchange ACFDT corr.  =         0.00294394  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6482
    SETDIJ:  cpu time      1.2189: real time      1.2243
    TRIAL :  cpu time     21.6731: real time     21.8460
    CORREC:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0889: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.6253: real time     23.8098

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4034604E-03  (-0.3355462E-03)
 number of electron      12.0000000 magnetization       0.2277810
 augmentation part       -0.0035360 magnetization       0.0002472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.68418277
  -Hartree energ DENC   =      -487.71747697
  -exchange      EXHF   =        26.38219550
  -V(xc)+E(xc)   XCENC  =       -66.94679734
  PAW double counting   =     82737.32604720   -82656.55962173
  entropy T*S    EENTRO =         0.00770244
  eigenvalues    EBANDS =       -35.17194205
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08627215 eV

  energy without entropy =      -11.09397459  energy(sigma->0) =      -11.08883963
  exchange ACFDT corr.  =         0.00294928  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6481
    SETDIJ:  cpu time      1.2294: real time      1.2347
    TRIAL :  cpu time     21.6802: real time     21.8522
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0893: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time     23.6432: real time     23.8268

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2440352E-03  (-0.1647552E-03)
 number of electron      12.0000000 magnetization       0.2277821
 augmentation part       -0.0035093 magnetization       0.0002475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.68418277
  -Hartree energ DENC   =      -487.80467649
  -exchange      EXHF   =        26.38199273
  -V(xc)+E(xc)   XCENC  =       -66.94690084
  PAW double counting   =     82788.75893232   -82707.99250427
  entropy T*S    EENTRO =         0.00769689
  eigenvalues    EBANDS =       -35.08467800
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08651618 eV

  energy without entropy =      -11.09421307  energy(sigma->0) =      -11.08908181
  exchange ACFDT corr.  =         0.00294667  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6486
    SETDIJ:  cpu time      1.2220: real time      1.2273
    TRIAL :  cpu time     21.6962: real time     21.8692
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0888: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time     23.6519: real time     23.8362

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1294743E-03  (-0.1105025E-03)
 number of electron      12.0000000 magnetization       0.2277292
 augmentation part       -0.0034864 magnetization       0.0002471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.68418277
  -Hartree energ DENC   =      -487.86856709
  -exchange      EXHF   =        26.38208766
  -V(xc)+E(xc)   XCENC  =       -66.94690429
  PAW double counting   =     82837.44079897   -82756.67440476
  entropy T*S    EENTRO =         0.00769932
  eigenvalues    EBANDS =       -35.02096895
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08664566 eV

  energy without entropy =      -11.09434498  energy(sigma->0) =      -11.08921210
  exchange ACFDT corr.  =         0.00294392  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6478
    SETDIJ:  cpu time      1.2208: real time      1.2261
    TRIAL :  cpu time     21.6851: real time     21.8574
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0886: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.6382: real time     23.8227

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9043852E-04  (-0.6994253E-04)
 number of electron      12.0000000 magnetization       0.2276471
 augmentation part       -0.0034652 magnetization       0.0002465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.68418277
  -Hartree energ DENC   =      -487.86261662
  -exchange      EXHF   =        26.38217492
  -V(xc)+E(xc)   XCENC  =       -66.94690224
  PAW double counting   =     82883.75043752   -82802.98415323
  entropy T*S    EENTRO =         0.00770638
  eigenvalues    EBANDS =       -35.02699168
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08673610 eV

  energy without entropy =      -11.09444248  energy(sigma->0) =      -11.08930489
  exchange ACFDT corr.  =         0.00294471  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6485
    SETDIJ:  cpu time      1.2212: real time      1.2265
    TRIAL :  cpu time     21.6713: real time     21.8434
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0894: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time     23.6268: real time     23.8100

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5588862E-04  (-0.3530140E-04)
 number of electron      12.0000000 magnetization       0.2275825
 augmentation part       -0.0034453 magnetization       0.0002461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.68418277
  -Hartree energ DENC   =      -487.82754381
  -exchange      EXHF   =        26.38220420
  -V(xc)+E(xc)   XCENC  =       -66.94690773
  PAW double counting   =     82926.88935521   -82846.12312823
  entropy T*S    EENTRO =         0.00771062
  eigenvalues    EBANDS =       -35.06209393
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08679199 eV

  energy without entropy =      -11.09450261  energy(sigma->0) =      -11.08936219
  exchange ACFDT corr.  =         0.00294752  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6480
    SETDIJ:  cpu time      1.2205: real time      1.2258
    TRIAL :  cpu time     21.6705: real time     21.8376
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0893: real time      0.0906
    --------------------------------------------
      LOOP:  cpu time     23.6245: real time     23.8034

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2744964E-04  (-0.1926963E-04)
 number of electron      12.0000000 magnetization       0.2275495
 augmentation part       -0.0034265 magnetization       0.0002460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.68418277
  -Hartree energ DENC   =      -487.81000086
  -exchange      EXHF   =        26.38224249
  -V(xc)+E(xc)   XCENC  =       -66.94689725
  PAW double counting   =     82966.64457640   -82885.87837248
  entropy T*S    EENTRO =         0.00770956
  eigenvalues    EBANDS =       -35.07969429
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08681944 eV

  energy without entropy =      -11.09452899  energy(sigma->0) =      -11.08938929
  exchange ACFDT corr.  =         0.00294902  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  13)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6482
    SETDIJ:  cpu time      1.2253: real time      1.2309
    TRIAL :  cpu time     21.6572: real time     21.8282
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0887: real time      0.0896
    --------------------------------------------
      LOOP:  cpu time     23.6157: real time     23.7984

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1591568E-04  (-0.1187651E-04)
 number of electron      12.0000000 magnetization       0.2275296
 augmentation part       -0.0034098 magnetization       0.0002459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.68418277
  -Hartree energ DENC   =      -487.81919945
  -exchange      EXHF   =        26.38230206
  -V(xc)+E(xc)   XCENC  =       -66.94687137
  PAW double counting   =     83003.23629409   -82922.47010052
  entropy T*S    EENTRO =         0.00770622
  eigenvalues    EBANDS =       -35.07058565
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08683535 eV

  energy without entropy =      -11.09454157  energy(sigma->0) =      -11.08940409
  exchange ACFDT corr.  =         0.00294809  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  14)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6482
    SETDIJ:  cpu time      1.2210: real time      1.2265
    TRIAL :  cpu time     21.6722: real time     21.8457
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.5523: real time     21.7232
    CHARGE:  cpu time      0.0890: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     45.1788: real time     45.5351

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9294861E-05  (-0.6145764E-05)
 number of electron      12.0000000 magnetization       0.2275044
 augmentation part       -0.0033961 magnetization       0.0002459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.68418277
  -Hartree energ DENC   =      -487.83699887
  -exchange      EXHF   =        26.38232513
  -V(xc)+E(xc)   XCENC  =       -66.94685079
  PAW double counting   =     83036.09968170   -82955.33348643
  entropy T*S    EENTRO =         0.00770391
  eigenvalues    EBANDS =       -35.05285017
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08684465 eV

  energy without entropy =      -11.09454855  energy(sigma->0) =      -11.08941261
  exchange ACFDT corr.  =         0.00294610  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0409


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5650       2 -70.3308       3 -70.3515       4 -70.6190
 
 
 
 E-fermi :   2.5999     XC(G=0):  -4.8026     alpha+bet : -8.1680

 Fermi energy:         2.5999380008

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2985      1.00000
      2     -10.1306      1.00000
      3      -8.0988      1.00000
      4      -5.4915      1.00000
      5      -2.1155      1.00000
      6       1.4365      1.00000
      7       4.4378     -0.00000
      8       6.4775     -0.00000
      9       6.6095     -0.00000
     10      10.7124      0.00000
     11      10.8298      0.00000
     12      15.6351      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4622      1.00000
      2      -9.2906      1.00000
      3      -7.2461      1.00000
      4      -4.6261      1.00000
      5      -1.2545      1.00000
      6       2.3015      1.02784
      7       5.1488     -0.00000
      8       7.1529     -0.00000
      9       7.2687     -0.00000
     10       9.1654      0.00000
     11       9.9809      0.00000
     12      11.3395      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4622      1.00000
      2      -9.2906      1.00000
      3      -7.2461      1.00000
      4      -4.6261      1.00000
      5      -1.2545      1.00000
      6       2.3015      1.02784
      7       5.1488     -0.00000
      8       7.1529     -0.00000
      9       7.2687     -0.00000
     10       9.1654      0.00000
     11       9.9809      0.00000
     12      11.3395      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4622      1.00000
      2      -9.2906      1.00000
      3      -7.2461      1.00000
      4      -4.6261      1.00000
      5      -1.2545      1.00000
      6       2.3015      1.02784
      7       5.1488     -0.00000
      8       7.1529     -0.00000
      9       7.2687     -0.00000
     10       9.1654      0.00000
     11       9.9809      0.00000
     12      11.3395      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.9504      1.00000
      2      -6.7659      1.00000
      3      -4.6853      1.00000
      4      -2.0737      1.00000
      5       1.1461      1.00000
      6       2.1630      1.00412
      7       3.3725     -0.00000
      8       4.9138     -0.00000
      9       5.3457     -0.00000
     10       7.3382     -0.00000
     11       7.6897     -0.00000
     12       9.7456      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9504      1.00000
      2      -6.7659      1.00000
      3      -4.6853      1.00000
      4      -2.0737      1.00000
      5       1.1461      1.00000
      6       2.1630      1.00412
      7       3.3725     -0.00000
      8       4.9138     -0.00000
      9       5.3457     -0.00000
     10       7.3382     -0.00000
     11       7.6897     -0.00000
     12       9.3185      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9504      1.00000
      2      -6.7659      1.00000
      3      -4.6853      1.00000
      4      -2.0737      1.00000
      5       1.1461      1.00000
      6       2.1630      1.00412
      7       3.3725     -0.00000
      8       4.9138     -0.00000
      9       5.3457     -0.00000
     10       7.3382     -0.00000
     11       7.6897     -0.00000
     12       9.7199      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7705      1.00000
      2      -3.7478      1.00000
      3      -2.5888      1.00000
      4      -2.5666      1.00000
      5      -0.7913      1.00000
      6       0.0722      1.00000
      7       2.1959      1.00739
      8       2.4192      1.01361
      9       5.1936     -0.00000
     10       5.5745     -0.00000
     11       8.2009      0.00000
     12       8.8330      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7705      1.00000
      2      -3.7478      1.00000
      3      -2.5888      1.00000
      4      -2.5666      1.00000
      5      -0.7913      1.00000
      6       0.0722      1.00000
      7       2.1959      1.00739
      8       2.4192      1.01361
      9       5.1936     -0.00000
     10       5.5745     -0.00000
     11       8.2009      0.00000
     12       8.8330      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7705      1.00000
      2      -3.7478      1.00000
      3      -2.5888      1.00000
      4      -2.5666      1.00000
      5      -0.7913      1.00000
      6       0.0722      1.00000
      7       2.1959      1.00739
      8       2.4192      1.01360
      9       5.1936     -0.00000
     10       5.5745     -0.00000
     11       8.2009      0.00000
     12       8.8330      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7874      1.00000
      2      -7.6083      1.00000
      3      -5.5372      1.00000
      4      -2.9070      1.00000
      5       0.4450      1.00000
      6       3.8334     -0.00000
      7       5.7694     -0.00000
      8       6.2367     -0.00000
      9       6.8522     -0.00000
     10       7.1059     -0.00000
     11       7.2183     -0.00000
     12       8.6879      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7874      1.00000
      2      -7.6083      1.00000
      3      -5.5372      1.00000
      4      -2.9070      1.00000
      5       0.4450      1.00000
      6       3.8334     -0.00000
      7       5.7694     -0.00000
      8       6.2367     -0.00000
      9       6.8523     -0.00000
     10       7.1059     -0.00000
     11       7.2183     -0.00000
     12       8.6879      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7874      1.00000
      2      -7.6083      1.00000
      3      -5.5372      1.00000
      4      -2.9070      1.00000
      5       0.4450      1.00000
      6       3.8334     -0.00000
      7       5.7694     -0.00000
      8       6.2367     -0.00000
      9       6.8522     -0.00000
     10       7.1059     -0.00000
     11       7.2183     -0.00000
     12       8.6879      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.4246      1.00000
      2      -4.2368      1.00000
      3      -2.1518      1.00000
      4      -0.4887      1.00000
      5       0.2690      1.00000
      6       1.1633      1.00000
      7       2.9668     -0.01327
      8       3.7596     -0.00000
      9       4.4978     -0.00000
     10       5.3014     -0.00000
     11       6.0401     -0.00000
     12       7.3064     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4246      1.00000
      2      -4.2368      1.00000
      3      -2.1518      1.00000
      4      -0.4887      1.00000
      5       0.2690      1.00000
      6       1.1633      1.00000
      7       2.9668     -0.01327
      8       3.7596     -0.00000
      9       4.4978     -0.00000
     10       5.3014     -0.00000
     11       6.0401     -0.00000
     12       7.3063     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.4246      1.00000
      2      -4.2368      1.00000
      3      -2.1518      1.00000
      4      -0.4887      1.00000
      5       0.2690      1.00000
      6       1.1633      1.00000
      7       2.9668     -0.01327
      8       3.7596     -0.00000
      9       4.4978     -0.00000
     10       5.3014     -0.00000
     11       6.0401     -0.00000
     12       7.3059     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.4246      1.00000
      2      -4.2368      1.00000
      3      -2.1518      1.00000
      4      -0.4887      1.00000
      5       0.2690      1.00000
      6       1.1633      1.00000
      7       2.9668     -0.01327
      8       3.7596     -0.00000
      9       4.4978     -0.00000
     10       5.3014     -0.00000
     11       6.0401     -0.00000
     12       7.3071     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4246      1.00000
      2      -4.2368      1.00000
      3      -2.1518      1.00000
      4      -0.4887      1.00000
      5       0.2690      1.00000
      6       1.1633      1.00000
      7       2.9668     -0.01327
      8       3.7596     -0.00000
      9       4.4978     -0.00000
     10       5.3014     -0.00000
     11       6.0401     -0.00000
     12       7.3061     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.4246      1.00000
      2      -4.2368      1.00000
      3      -2.1518      1.00000
      4      -0.4887      1.00000
      5       0.2690      1.00000
      6       1.1633      1.00000
      7       2.9668     -0.01327
      8       3.7596     -0.00000
      9       4.4978     -0.00000
     10       5.3014     -0.00000
     11       6.0401     -0.00000
     12       7.3063     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.2439      1.00000
      2      -1.1909      1.00000
      3      -1.1844      1.00000
      4      -0.1685      1.00000
      5      -0.1317      1.00000
      6      -0.0688      1.00000
      7       1.6713      1.00000
      8       1.6998      1.00000
      9       3.1710     -0.00021
     10       4.7686     -0.00000
     11       5.0000     -0.00000
     12       5.0335     -0.00000
 Fermi energy:         2.5999380008

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2067      1.00000
      2     -10.0258      1.00000
      3      -7.9715      1.00000
      4      -5.2660      1.00000
      5      -1.8832      1.00000
      6       2.1232      1.00189
      7       4.5465     -0.00000
      8       6.5445     -0.00000
      9       6.7502     -0.00000
     10      10.8148      0.00000
     11      10.9100      0.00000
     12      15.6766      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3734      1.00000
      2      -9.1907      1.00000
      3      -7.1287      1.00000
      4      -4.4180      1.00000
      5      -1.0558      1.00000
      6       2.8880     -0.03035
      7       5.2369     -0.00000
      8       7.2061     -0.00000
      9       7.3875     -0.00000
     10       9.2166      0.00000
     11      10.0326      0.00000
     12      11.4177      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3734      1.00000
      2      -9.1907      1.00000
      3      -7.1287      1.00000
      4      -4.4180      1.00000
      5      -1.0558      1.00000
      6       2.8880     -0.03035
      7       5.2369     -0.00000
      8       7.2061     -0.00000
      9       7.3875     -0.00000
     10       9.2166      0.00000
     11      10.0326      0.00000
     12      11.4177      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3734      1.00000
      2      -9.1907      1.00000
      3      -7.1287      1.00000
      4      -4.4180      1.00000
      5      -1.0558      1.00000
      6       2.8880     -0.03035
      7       5.2369     -0.00000
      8       7.2061     -0.00000
      9       7.3875     -0.00000
     10       9.2166      0.00000
     11      10.0326      0.00000
     12      11.4177      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8693      1.00000
      2      -6.6769      1.00000
      3      -4.5888      1.00000
      4      -1.8999      1.00000
      5       1.2457      1.00000
      6       2.2647      1.01937
      7       3.4423     -0.00000
      8       5.2228     -0.00000
      9       5.4181     -0.00000
     10       7.3757     -0.00000
     11       7.7935     -0.00000
     12       9.5877      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8693      1.00000
      2      -6.6769      1.00000
      3      -4.5888      1.00000
      4      -1.8999      1.00000
      5       1.2457      1.00000
      6       2.2647      1.01936
      7       3.4423     -0.00000
      8       5.2228     -0.00000
      9       5.4181     -0.00000
     10       7.3757     -0.00000
     11       7.7935     -0.00000
     12       9.3219      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8693      1.00000
      2      -6.6769      1.00000
      3      -4.5888      1.00000
      4      -1.8999      1.00000
      5       1.2457      1.00000
      6       2.2647      1.01936
      7       3.4423     -0.00000
      8       5.2228     -0.00000
      9       5.4181     -0.00000
     10       7.3757     -0.00000
     11       7.7935     -0.00000
     12       9.3330      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7106      1.00000
      2      -3.6660      1.00000
      3      -2.5228      1.00000
      4      -2.4787      1.00000
      5      -0.7183      1.00000
      6       0.1418      1.00000
      7       2.2941      1.02618
      8       2.6452      0.31609
      9       5.2783     -0.00000
     10       5.6703     -0.00000
     11       8.3860      0.00000
     12       9.0228      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7106      1.00000
      2      -3.6660      1.00000
      3      -2.5228      1.00000
      4      -2.4787      1.00000
      5      -0.7183      1.00000
      6       0.1418      1.00000
      7       2.2941      1.02618
      8       2.6452      0.31623
      9       5.2783     -0.00000
     10       5.6703     -0.00000
     11       8.3860      0.00000
     12       9.0224      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7106      1.00000
      2      -3.6660      1.00000
      3      -2.5228      1.00000
      4      -2.4787      1.00000
      5      -0.7183      1.00000
      6       0.1418      1.00000
      7       2.2941      1.02619
      8       2.6451      0.31643
      9       5.2783     -0.00000
     10       5.6703     -0.00000
     11       8.3860      0.00000
     12       9.0218      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7040      1.00000
      2      -7.5167      1.00000
      3      -5.4362      1.00000
      4      -2.7279      1.00000
      5       0.5859      1.00000
      6       4.2263     -0.00000
      7       5.8369     -0.00000
      8       6.2972     -0.00000
      9       6.8898     -0.00000
     10       7.1572     -0.00000
     11       7.2797     -0.00000
     12       8.7204      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7040      1.00000
      2      -7.5167      1.00000
      3      -5.4362      1.00000
      4      -2.7279      1.00000
      5       0.5859      1.00000
      6       4.2263     -0.00000
      7       5.8369     -0.00000
      8       6.2972     -0.00000
      9       6.8898     -0.00000
     10       7.1572     -0.00000
     11       7.2797     -0.00000
     12       8.7204      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7040      1.00000
      2      -7.5167      1.00000
      3      -5.4362      1.00000
      4      -2.7279      1.00000
      5       0.5859      1.00000
      6       4.2263     -0.00000
      7       5.8369     -0.00000
      8       6.2972     -0.00000
      9       6.8898     -0.00000
     10       7.1572     -0.00000
     11       7.2797     -0.00000
     12       8.7204      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3503      1.00000
      2      -4.1577      1.00000
      3      -2.0696      1.00000
      4      -0.4092      1.00000
      5       0.3476      1.00000
      6       1.2777      1.00000
      7       3.0296     -0.00486
      8       3.8387     -0.00000
      9       4.5946     -0.00000
     10       5.3793     -0.00000
     11       6.1389     -0.00000
     12       7.5451     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3503      1.00000
      2      -4.1577      1.00000
      3      -2.0696      1.00000
      4      -0.4092      1.00000
      5       0.3476      1.00000
      6       1.2777      1.00000
      7       3.0296     -0.00486
      8       3.8387     -0.00000
      9       4.5946     -0.00000
     10       5.3793     -0.00000
     11       6.1389     -0.00000
     12       7.5474     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3503      1.00000
      2      -4.1577      1.00000
      3      -2.0696      1.00000
      4      -0.4092      1.00000
      5       0.3476      1.00000
      6       1.2776      1.00000
      7       3.0296     -0.00486
      8       3.8387     -0.00000
      9       4.5946     -0.00000
     10       5.3793     -0.00000
     11       6.1389     -0.00000
     12       7.5480     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3503      1.00000
      2      -4.1577      1.00000
      3      -2.0696      1.00000
      4      -0.4092      1.00000
      5       0.3476      1.00000
      6       1.2777      1.00000
      7       3.0296     -0.00486
      8       3.8387     -0.00000
      9       4.5946     -0.00000
     10       5.3793     -0.00000
     11       6.1389     -0.00000
     12       7.5480     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3503      1.00000
      2      -4.1577      1.00000
      3      -2.0696      1.00000
      4      -0.4092      1.00000
      5       0.3476      1.00000
      6       1.2776      1.00000
      7       3.0296     -0.00486
      8       3.8387     -0.00000
      9       4.5946     -0.00000
     10       5.3793     -0.00000
     11       6.1389     -0.00000
     12       7.5477     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3503      1.00000
      2      -4.1577      1.00000
      3      -2.0696      1.00000
      4      -0.4092      1.00000
      5       0.3476      1.00000
      6       1.2777      1.00000
      7       3.0296     -0.00486
      8       3.8387     -0.00000
      9       4.5946     -0.00000
     10       5.3793     -0.00000
     11       6.1389     -0.00000
     12       7.5586     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1986      1.00000
      2      -1.1124      1.00000
      3      -1.1075      1.00000
      4      -0.0849      1.00000
      5      -0.0537      1.00000
      6      -0.0275      1.00000
      7       1.7207      1.00000
      8       1.7431      1.00000
      9       3.2484     -0.00002
     10       4.8685     -0.00000
     11       5.1175     -0.00000
     12       5.1622     -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
  8.089  13.809  -0.000  -0.002   0.000  -0.000  -0.005   0.000
 13.809  23.568  -0.000  -0.003   0.000  -0.000  -0.008   0.000
 -0.000  -0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.003   0.000   1.879   0.000   0.000   5.470   0.000
  0.000   0.000   0.000   0.000   1.879   0.000   0.000   5.468
 -0.000  -0.000   5.468   0.000   0.000  15.776   0.000   0.000
 -0.005  -0.008   0.000   5.470   0.000   0.000  15.783   0.000
  0.000   0.000   0.000   0.000   5.468   0.000   0.000  15.776
 pseudopotential strength for first ion, spin component:           2
  8.088  13.807   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.807  23.565   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.878   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.879  -0.000   0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.774  -0.000   0.000
 -0.005  -0.009   0.000   5.470  -0.000  -0.000  15.781  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
115.835 -61.868   0.000  -0.230  -0.000  -0.000   0.001   0.000
-61.868  33.045  -0.000   0.113   0.000   0.000   0.001  -0.000
  0.000  -0.000   2.070  -0.000   0.000  -0.321   0.000  -0.000
 -0.230   0.113  -0.000   1.697   0.000   0.000  -0.260  -0.000
 -0.000   0.000   0.000   0.000   2.070  -0.000  -0.000  -0.321
 -0.000   0.000  -0.321   0.000  -0.000   0.050  -0.000  -0.000
  0.001   0.001   0.000  -0.260  -0.000  -0.000   0.040   0.000
  0.000  -0.000  -0.000  -0.000  -0.321  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.060   0.026  -0.000   0.137   0.000   0.000  -0.021  -0.000
  0.026  -0.011   0.000  -0.073  -0.000  -0.000   0.011   0.000
 -0.000   0.000   0.014   0.000  -0.000  -0.002  -0.000   0.000
  0.137  -0.073   0.000   0.161  -0.000  -0.000  -0.023   0.000
  0.000  -0.000  -0.000  -0.000   0.014   0.000   0.000  -0.002
  0.000  -0.000  -0.002  -0.000   0.000   0.000   0.000  -0.000
 -0.021   0.011  -0.000  -0.023   0.000   0.000   0.003  -0.000
 -0.000   0.000   0.000   0.000  -0.002  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.7912: real time     17.9171
    FORNL :  cpu time      0.3060: real time      0.3100
    FORCOR:  cpu time      1.8695: real time      1.8798
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.233E-05 0.108E-04 0.153E+03   0.433E-13 0.276E-13 -.153E+03   0.154E-05 -.109E-04 -.959E+00
   0.508E-05 0.761E-05 0.484E+02   -.118E-12 -.699E-13 -.495E+02   -.416E-05 -.103E-04 0.117E+01
   0.118E-04 -.231E-04 -.497E+02   0.113E-12 0.745E-13 0.507E+02   -.117E-04 0.287E-04 -.955E+00
   0.136E-04 -.121E-04 -.152E+03   -.380E-13 -.274E-13 0.151E+03   -.121E-04 0.125E-04 0.743E+00
 -----------------------------------------------------------------------------------------------
   0.294E-04 -.178E-04 0.532E-02   0.721E-15 0.484E-14 0.000E+00   -.264E-04 0.200E-04 0.236E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001     -0.000001     -0.138613
      1.42873      0.82488      2.32912         0.000000     -0.000004      0.061051
      2.85746      1.64976      4.73340        -0.000000      0.000005      0.058000
      0.00000      0.00000      7.11211         0.000001     -0.000000      0.019562
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000003      0.008999


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08684465 eV

  energy  without entropy=      -11.09454855  energy(sigma->0) =      -11.08941261
 
 d Force =-0.6664119E-03[-0.144E-02, 0.105E-03]  d Energy =-0.7100343E-03 0.436E-04
 d Force =-0.4587117E+01[-0.460E+01,-0.458E+01]  d Ewald  =-0.4587119E+01 0.147E-05


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


    POTLOK:  cpu time      1.8673: real time      1.8777


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.361E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   7.8616
 eigenvalue spectrum of G is  7.8616


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


    WAVPRE:  cpu time      0.0053: real time      0.0725
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0164: real time      0.0165
    POTLOK:  cpu time      1.8729: real time      1.8841
    EDDIAG:  cpu time     21.5505: real time     21.7215
    CHARGE:  cpu time      0.0882: real time      0.0892
 writing wavefunctions
     LOOP+:  cpu time    397.9661: real time    401.2250


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


    POTLOK:  cpu time      0.6435: real time      0.6487
    SETDIJ:  cpu time      1.2337: real time      1.2392
    TRIAL :  cpu time     21.6843: real time     21.8589
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0890: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.6533: real time     23.8401

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7835119E-04  (-0.1516613E-03)
 number of electron      12.0000000 magnetization       0.2273249
 augmentation part       -0.0033926 magnetization       0.0002453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.71831114
  -Hartree energ DENC   =      -487.81021333
  -exchange      EXHF   =        26.38189936
  -V(xc)+E(xc)   XCENC  =       -66.94699114
  PAW double counting   =     83061.31427755   -82980.54803013
  entropy T*S    EENTRO =         0.00771271
  eigenvalues    EBANDS =       -35.11332423
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08691370 eV

  energy without entropy =      -11.09462642  energy(sigma->0) =      -11.08948461
  exchange ACFDT corr.  =         0.00295190  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6435: real time      0.6487
    SETDIJ:  cpu time      1.2285: real time      1.2344
    TRIAL :  cpu time     21.6817: real time     21.8541
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0894: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time     23.6445: real time     23.8289

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8997374E-04  (-0.8151446E-04)
 number of electron      12.0000000 magnetization       0.2273600
 augmentation part       -0.0033885 magnetization       0.0002459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.71831114
  -Hartree energ DENC   =      -487.85651214
  -exchange      EXHF   =        26.38203325
  -V(xc)+E(xc)   XCENC  =       -66.94694641
  PAW double counting   =     83069.19834199   -82988.43209638
  entropy T*S    EENTRO =         0.00770728
  eigenvalues    EBANDS =       -35.06728100
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08700368 eV

  energy without entropy =      -11.09471096  energy(sigma->0) =      -11.08957277
  exchange ACFDT corr.  =         0.00294685  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6430: real time      0.6484
    SETDIJ:  cpu time      1.2325: real time      1.2381
    TRIAL :  cpu time     21.6983: real time     21.8725
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0893: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.6645: real time     23.8506

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6344315E-04  (-0.5938632E-04)
 number of electron      12.0000000 magnetization       0.2273526
 augmentation part       -0.0033836 magnetization       0.0002462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.71831114
  -Hartree energ DENC   =      -487.88811952
  -exchange      EXHF   =        26.38211021
  -V(xc)+E(xc)   XCENC  =       -66.94691798
  PAW double counting   =     83080.99117434   -83000.22493168
  entropy T*S    EENTRO =         0.00770820
  eigenvalues    EBANDS =       -35.03583406
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08706712 eV

  energy without entropy =      -11.09477532  energy(sigma->0) =      -11.08963652
  exchange ACFDT corr.  =         0.00294442  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6433: real time      0.6486
    SETDIJ:  cpu time      1.2280: real time      1.2334
    TRIAL :  cpu time     21.6811: real time     21.8534
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0890: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.6431: real time     23.8272

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3676885E-04  (-0.2441520E-04)
 number of electron      12.0000000 magnetization       0.2273372
 augmentation part       -0.0033782 magnetization       0.0002464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.71831114
  -Hartree energ DENC   =      -487.88556471
  -exchange      EXHF   =        26.38209456
  -V(xc)+E(xc)   XCENC  =       -66.94692022
  PAW double counting   =     83094.37168232   -83013.60543617
  entropy T*S    EENTRO =         0.00770896
  eigenvalues    EBANDS =       -35.03841216
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08710389 eV

  energy without entropy =      -11.09481285  energy(sigma->0) =      -11.08967354
  exchange ACFDT corr.  =         0.00294479  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6429: real time      0.6477
    SETDIJ:  cpu time      1.2310: real time      1.2367
    TRIAL :  cpu time     21.6933: real time     21.8674
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0890: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.6576: real time     23.8432

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1859506E-04  (-0.1515125E-04)
 number of electron      12.0000000 magnetization       0.2273301
 augmentation part       -0.0033726 magnetization       0.0002466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.71831114
  -Hartree energ DENC   =      -487.86812490
  -exchange      EXHF   =        26.38205911
  -V(xc)+E(xc)   XCENC  =       -66.94693219
  PAW double counting   =     83108.06131099   -83027.29507792
  entropy T*S    EENTRO =         0.00770793
  eigenvalues    EBANDS =       -35.05581081
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08712248 eV

  energy without entropy =      -11.09483041  energy(sigma->0) =      -11.08969179
  exchange ACFDT corr.  =         0.00294499  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6432: real time      0.6484
    SETDIJ:  cpu time      1.2301: real time      1.2354
    TRIAL :  cpu time     21.6883: real time     21.8616
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.5436: real time     21.7131
    CHARGE:  cpu time      0.0884: real time      0.0894
    --------------------------------------------
      LOOP:  cpu time     45.1954: real time     45.5496

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9105075E-05  (-0.6279008E-05)
 number of electron      12.0000000 magnetization       0.2273293
 augmentation part       -0.0033671 magnetization       0.0002468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.71831114
  -Hartree energ DENC   =      -487.85845064
  -exchange      EXHF   =        26.38209137
  -V(xc)+E(xc)   XCENC  =       -66.94693220
  PAW double counting   =     83121.29652411   -83040.53028246
  entropy T*S    EENTRO =         0.00770640
  eigenvalues    EBANDS =       -35.06550164
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08713159 eV

  energy without entropy =      -11.09483799  energy(sigma->0) =      -11.08970039
  exchange ACFDT corr.  =         0.00294436  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0280


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5643       2 -70.3321       3 -70.3541       4 -70.6204
 
 
 
 E-fermi :   2.6003     XC(G=0):  -4.8025     alpha+bet : -8.1680

 Fermi energy:         2.6003145719

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2998      1.00000
      2     -10.1313      1.00000
      3      -8.1002      1.00000
      4      -5.4921      1.00000
      5      -2.1164      1.00000
      6       1.4364      1.00000
      7       4.4383     -0.00000
      8       6.4782     -0.00000
      9       6.6106     -0.00000
     10      10.7125      0.00000
     11      10.8310      0.00000
     12      15.6336      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4635      1.00000
      2      -9.2913      1.00000
      3      -7.2474      1.00000
      4      -4.6267      1.00000
      5      -1.2554      1.00000
      6       2.3014      1.02799
      7       5.1493     -0.00000
      8       7.1536     -0.00000
      9       7.2699     -0.00000
     10       9.1642      0.00000
     11       9.9802      0.00000
     12      11.3385      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4635      1.00000
      2      -9.2913      1.00000
      3      -7.2474      1.00000
      4      -4.6267      1.00000
      5      -1.2554      1.00000
      6       2.3014      1.02799
      7       5.1493     -0.00000
      8       7.1536     -0.00000
      9       7.2699     -0.00000
     10       9.1642      0.00000
     11       9.9802      0.00000
     12      11.3385      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4635      1.00000
      2      -9.2913      1.00000
      3      -7.2474      1.00000
      4      -4.6267      1.00000
      5      -1.2554      1.00000
      6       2.3014      1.02799
      7       5.1493     -0.00000
      8       7.1536     -0.00000
      9       7.2699     -0.00000
     10       9.1642      0.00000
     11       9.9802      0.00000
     12      11.3385      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.9518      1.00000
      2      -6.7666      1.00000
      3      -4.6866      1.00000
      4      -2.0743      1.00000
      5       1.1451      1.00000
      6       2.1617      1.00417
      7       3.3720     -0.00000
      8       4.9138     -0.00000
      9       5.3443     -0.00000
     10       7.3388     -0.00000
     11       7.6892     -0.00000
     12       9.5556      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9518      1.00000
      2      -6.7666      1.00000
      3      -4.6866      1.00000
      4      -2.0743      1.00000
      5       1.1451      1.00000
      6       2.1617      1.00417
      7       3.3720     -0.00000
      8       4.9138     -0.00000
      9       5.3443     -0.00000
     10       7.3388     -0.00000
     11       7.6892     -0.00000
     12       9.2964      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9518      1.00000
      2      -6.7666      1.00000
      3      -4.6866      1.00000
      4      -2.0743      1.00000
      5       1.1451      1.00000
      6       2.1617      1.00417
      7       3.3720     -0.00000
      8       4.9138     -0.00000
      9       5.3443     -0.00000
     10       7.3388     -0.00000
     11       7.6892     -0.00000
     12       9.5382      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7716      1.00000
      2      -3.7493      1.00000
      3      -2.5887      1.00000
      4      -2.5681      1.00000
      5      -0.7926      1.00000
      6       0.0708      1.00000
      7       2.1955      1.00742
      8       2.4188      1.01227
      9       5.1928     -0.00000
     10       5.5736     -0.00000
     11       8.2007      0.00000
     12       8.8328      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7716      1.00000
      2      -3.7493      1.00000
      3      -2.5887      1.00000
      4      -2.5681      1.00000
      5      -0.7926      1.00000
      6       0.0708      1.00000
      7       2.1955      1.00742
      8       2.4188      1.01227
      9       5.1928     -0.00000
     10       5.5736     -0.00000
     11       8.2007      0.00000
     12       8.8328      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7716      1.00000
      2      -3.7493      1.00000
      3      -2.5887      1.00000
      4      -2.5681      1.00000
      5      -0.7926      1.00000
      6       0.0708      1.00000
      7       2.1954      1.00742
      8       2.4188      1.01227
      9       5.1928     -0.00000
     10       5.5736     -0.00000
     11       8.2007      0.00000
     12       8.8328      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7888      1.00000
      2      -7.6090      1.00000
      3      -5.5386      1.00000
      4      -2.9076      1.00000
      5       0.4441      1.00000
      6       3.8331     -0.00000
      7       5.7687     -0.00000
      8       6.2357     -0.00000
      9       6.8523     -0.00000
     10       7.1063     -0.00000
     11       7.2167     -0.00000
     12       8.6857      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7888      1.00000
      2      -7.6090      1.00000
      3      -5.5386      1.00000
      4      -2.9076      1.00000
      5       0.4441      1.00000
      6       3.8331     -0.00000
      7       5.7687     -0.00000
      8       6.2357     -0.00000
      9       6.8523     -0.00000
     10       7.1063     -0.00000
     11       7.2167     -0.00000
     12       8.6857      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7888      1.00000
      2      -7.6090      1.00000
      3      -5.5386      1.00000
      4      -2.9076      1.00000
      5       0.4441      1.00000
      6       3.8331     -0.00000
      7       5.7687     -0.00000
      8       6.2357     -0.00000
      9       6.8523     -0.00000
     10       7.1063     -0.00000
     11       7.2167     -0.00000
     12       8.6857      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.4259      1.00000
      2      -4.2375      1.00000
      3      -2.1532      1.00000
      4      -0.4899      1.00000
      5       0.2682      1.00000
      6       1.1627      1.00000
      7       2.9657     -0.01331
      8       3.7585     -0.00000
      9       4.4967     -0.00000
     10       5.3006     -0.00000
     11       6.0396     -0.00000
     12       7.3035     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4259      1.00000
      2      -4.2375      1.00000
      3      -2.1532      1.00000
      4      -0.4899      1.00000
      5       0.2682      1.00000
      6       1.1627      1.00000
      7       2.9657     -0.01331
      8       3.7585     -0.00000
      9       4.4967     -0.00000
     10       5.3006     -0.00000
     11       6.0396     -0.00000
     12       7.3034     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.4259      1.00000
      2      -4.2375      1.00000
      3      -2.1532      1.00000
      4      -0.4899      1.00000
      5       0.2682      1.00000
      6       1.1627      1.00000
      7       2.9657     -0.01331
      8       3.7585     -0.00000
      9       4.4967     -0.00000
     10       5.3006     -0.00000
     11       6.0396     -0.00000
     12       7.3031     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.4259      1.00000
      2      -4.2375      1.00000
      3      -2.1532      1.00000
      4      -0.4899      1.00000
      5       0.2682      1.00000
      6       1.1627      1.00000
      7       2.9657     -0.01331
      8       3.7585     -0.00000
      9       4.4967     -0.00000
     10       5.3006     -0.00000
     11       6.0396     -0.00000
     12       7.3041     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4259      1.00000
      2      -4.2375      1.00000
      3      -2.1532      1.00000
      4      -0.4899      1.00000
      5       0.2682      1.00000
      6       1.1627      1.00000
      7       2.9657     -0.01331
      8       3.7585     -0.00000
      9       4.4967     -0.00000
     10       5.3006     -0.00000
     11       6.0396     -0.00000
     12       7.3032     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.4259      1.00000
      2      -4.2375      1.00000
      3      -2.1532      1.00000
      4      -0.4899      1.00000
      5       0.2682      1.00000
      6       1.1627      1.00000
      7       2.9657     -0.01331
      8       3.7585     -0.00000
      9       4.4967     -0.00000
     10       5.3006     -0.00000
     11       6.0396     -0.00000
     12       7.3034     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.2450      1.00000
      2      -1.1920      1.00000
      3      -1.1861      1.00000
      4      -0.1663      1.00000
      5      -0.1351      1.00000
      6      -0.0699      1.00000
      7       1.6696      1.00000
      8       1.6988      1.00000
      9       3.1696     -0.00021
     10       4.7682     -0.00000
     11       5.0004     -0.00000
     12       5.0319     -0.00000
 Fermi energy:         2.6003145719

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2082      1.00000
      2     -10.0266      1.00000
      3      -7.9730      1.00000
      4      -5.2669      1.00000
      5      -1.8841      1.00000
      6       2.1231      1.00191
      7       4.5473     -0.00000
      8       6.5453     -0.00000
      9       6.7511     -0.00000
     10      10.8151      0.00000
     11      10.9109      0.00000
     12      15.6755      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3749      1.00000
      2      -9.1915      1.00000
      3      -7.1302      1.00000
      4      -4.4189      1.00000
      5      -1.0567      1.00000
      6       2.8879     -0.03024
      7       5.2376     -0.00000
      8       7.2068     -0.00000
      9       7.3884     -0.00000
     10       9.2154      0.00000
     11      10.0318      0.00000
     12      11.4166      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3749      1.00000
      2      -9.1915      1.00000
      3      -7.1302      1.00000
      4      -4.4189      1.00000
      5      -1.0567      1.00000
      6       2.8879     -0.03024
      7       5.2376     -0.00000
      8       7.2068     -0.00000
      9       7.3884     -0.00000
     10       9.2154      0.00000
     11      10.0318      0.00000
     12      11.4166      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3749      1.00000
      2      -9.1915      1.00000
      3      -7.1302      1.00000
      4      -4.4189      1.00000
      5      -1.0567      1.00000
      6       2.8879     -0.03024
      7       5.2376     -0.00000
      8       7.2068     -0.00000
      9       7.3884     -0.00000
     10       9.2154      0.00000
     11      10.0318      0.00000
     12      11.4166      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8708      1.00000
      2      -6.6777      1.00000
      3      -4.5903      1.00000
      4      -1.9008      1.00000
      5       1.2447      1.00000
      6       2.2635      1.01950
      7       3.4416     -0.00000
      8       5.2225     -0.00000
      9       5.4167     -0.00000
     10       7.3764     -0.00000
     11       7.7927     -0.00000
     12       9.4569      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8708      1.00000
      2      -6.6777      1.00000
      3      -4.5903      1.00000
      4      -1.9008      1.00000
      5       1.2447      1.00000
      6       2.2635      1.01950
      7       3.4416     -0.00000
      8       5.2225     -0.00000
      9       5.4167     -0.00000
     10       7.3764     -0.00000
     11       7.7927     -0.00000
     12       9.3059      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8708      1.00000
      2      -6.6777      1.00000
      3      -4.5903      1.00000
      4      -1.9008      1.00000
      5       1.2447      1.00000
      6       2.2635      1.01950
      7       3.4416     -0.00000
      8       5.2225     -0.00000
      9       5.4167     -0.00000
     10       7.3764     -0.00000
     11       7.7927     -0.00000
     12       9.3126      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7118      1.00000
      2      -3.6676      1.00000
      3      -2.5235      1.00000
      4      -2.4797      1.00000
      5      -0.7198      1.00000
      6       0.1404      1.00000
      7       2.2936      1.02621
      8       2.6440      0.31682
      9       5.2776     -0.00000
     10       5.6692     -0.00000
     11       8.3858      0.00000
     12       9.0222      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7118      1.00000
      2      -3.6676      1.00000
      3      -2.5235      1.00000
      4      -2.4797      1.00000
      5      -0.7198      1.00000
      6       0.1404      1.00000
      7       2.2936      1.02621
      8       2.6439      0.31692
      9       5.2776     -0.00000
     10       5.6692     -0.00000
     11       8.3858      0.00000
     12       9.0219      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7118      1.00000
      2      -3.6676      1.00000
      3      -2.5235      1.00000
      4      -2.4797      1.00000
      5      -0.7199      1.00000
      6       0.1404      1.00000
      7       2.2936      1.02621
      8       2.6439      0.31704
      9       5.2776     -0.00000
     10       5.6692     -0.00000
     11       8.3858      0.00000
     12       9.0214      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7055      1.00000
      2      -7.5175      1.00000
      3      -5.4377      1.00000
      4      -2.7288      1.00000
      5       0.5850      1.00000
      6       4.2260     -0.00000
      7       5.8363     -0.00000
      8       6.2962     -0.00000
      9       6.8899     -0.00000
     10       7.1573     -0.00000
     11       7.2781     -0.00000
     12       8.7179      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7055      1.00000
      2      -7.5175      1.00000
      3      -5.4377      1.00000
      4      -2.7288      1.00000
      5       0.5850      1.00000
      6       4.2260     -0.00000
      7       5.8363     -0.00000
      8       6.2962     -0.00000
      9       6.8899     -0.00000
     10       7.1573     -0.00000
     11       7.2781     -0.00000
     12       8.7179      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7055      1.00000
      2      -7.5175      1.00000
      3      -5.4377      1.00000
      4      -2.7288      1.00000
      5       0.5850      1.00000
      6       4.2260     -0.00000
      7       5.8363     -0.00000
      8       6.2962     -0.00000
      9       6.8899     -0.00000
     10       7.1573     -0.00000
     11       7.2781     -0.00000
     12       8.7179      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3517      1.00000
      2      -4.1585      1.00000
      3      -2.0711      1.00000
      4      -0.4106      1.00000
      5       0.3466      1.00000
      6       1.2768      1.00000
      7       3.0283     -0.00490
      8       3.8376     -0.00000
      9       4.5933     -0.00000
     10       5.3784     -0.00000
     11       6.1383     -0.00000
     12       7.5392     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3517      1.00000
      2      -4.1585      1.00000
      3      -2.0711      1.00000
      4      -0.4106      1.00000
      5       0.3466      1.00000
      6       1.2768      1.00000
      7       3.0283     -0.00490
      8       3.8376     -0.00000
      9       4.5933     -0.00000
     10       5.3784     -0.00000
     11       6.1383     -0.00000
     12       7.5413     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3517      1.00000
      2      -4.1585      1.00000
      3      -2.0711      1.00000
      4      -0.4106      1.00000
      5       0.3466      1.00000
      6       1.2768      1.00000
      7       3.0283     -0.00490
      8       3.8376     -0.00000
      9       4.5933     -0.00000
     10       5.3784     -0.00000
     11       6.1383     -0.00000
     12       7.5419     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3517      1.00000
      2      -4.1585      1.00000
      3      -2.0711      1.00000
      4      -0.4106      1.00000
      5       0.3466      1.00000
      6       1.2768      1.00000
      7       3.0283     -0.00490
      8       3.8376     -0.00000
      9       4.5933     -0.00000
     10       5.3784     -0.00000
     11       6.1383     -0.00000
     12       7.5419     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3517      1.00000
      2      -4.1585      1.00000
      3      -2.0711      1.00000
      4      -0.4106      1.00000
      5       0.3466      1.00000
      6       1.2768      1.00000
      7       3.0283     -0.00490
      8       3.8376     -0.00000
      9       4.5933     -0.00000
     10       5.3784     -0.00000
     11       6.1383     -0.00000
     12       7.5416     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3517      1.00000
      2      -4.1585      1.00000
      3      -2.0711      1.00000
      4      -0.4106      1.00000
      5       0.3466      1.00000
      6       1.2768      1.00000
      7       3.0283     -0.00490
      8       3.8376     -0.00000
      9       4.5933     -0.00000
     10       5.3784     -0.00000
     11       6.1383     -0.00000
     12       7.5517     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1996      1.00000
      2      -1.1137      1.00000
      3      -1.1094      1.00000
      4      -0.0832      1.00000
      5      -0.0570      1.00000
      6      -0.0285      1.00000
      7       1.7187      1.00000
      8       1.7420      1.00000
      9       3.2470     -0.00002
     10       4.8682     -0.00000
     11       5.1178     -0.00000
     12       5.1598     -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
  8.089  13.809  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000
 13.809  23.568  -0.000  -0.003  -0.000  -0.000  -0.008  -0.000
 -0.000  -0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.003   0.000   1.879  -0.000   0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468   0.000   0.000  15.775   0.000   0.000
 -0.005  -0.008   0.000   5.470  -0.000   0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.088  13.807   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.807  23.565   0.000  -0.003  -0.000   0.000  -0.008  -0.000
  0.000   0.000   1.878   0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003   0.000   1.879  -0.000  -0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.774  -0.000   0.000
 -0.005  -0.008  -0.000   5.470  -0.000  -0.000  15.781  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
115.781 -61.838   0.000  -0.236  -0.000  -0.000   0.003   0.000
-61.838  33.028  -0.000   0.117   0.000   0.000   0.000  -0.000
  0.000  -0.000   2.070  -0.000   0.000  -0.321   0.000  -0.000
 -0.236   0.117  -0.000   1.695   0.000   0.000  -0.260   0.000
 -0.000   0.000   0.000   0.000   2.070  -0.000  -0.000  -0.321
 -0.000   0.000  -0.321   0.000  -0.000   0.050  -0.000  -0.000
  0.003   0.000   0.000  -0.260  -0.000  -0.000   0.040  -0.000
  0.000  -0.000  -0.000   0.000  -0.321  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.057   0.025  -0.000   0.137   0.000   0.000  -0.021  -0.000
  0.025  -0.010   0.000  -0.073  -0.000  -0.000   0.011   0.000
 -0.000   0.000   0.014   0.000  -0.000  -0.002  -0.000   0.000
  0.137  -0.073   0.000   0.162  -0.000  -0.000  -0.023   0.000
  0.000  -0.000  -0.000  -0.000   0.014   0.000   0.000  -0.002
  0.000  -0.000  -0.002  -0.000   0.000   0.000   0.000  -0.000
 -0.021   0.011  -0.000  -0.023   0.000   0.000   0.003  -0.000
 -0.000   0.000   0.000   0.000  -0.002  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.7746: real time     17.8996
    FORNL :  cpu time      0.3042: real time      0.3081
    FORCOR:  cpu time      1.8655: real time      1.8762
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.122E-05 0.342E-05 0.153E+03   0.469E-13 0.290E-13 -.152E+03   -.343E-06 -.328E-05 -.946E+00
   -.430E-05 0.112E-04 0.485E+02   -.129E-12 -.721E-13 -.496E+02   0.498E-05 -.144E-04 0.115E+01
   0.372E-05 -.162E-04 -.497E+02   0.129E-12 0.737E-13 0.507E+02   -.464E-05 0.180E-04 -.972E+00
   0.499E-05 -.100E-04 -.152E+03   -.461E-13 -.258E-13 0.151E+03   -.479E-05 0.112E-04 0.745E+00
 -----------------------------------------------------------------------------------------------
   0.533E-05 -.123E-04 0.859E-02   0.721E-15 0.484E-14 0.000E+00   -.480E-05 0.115E-04 -.236E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000001      0.000000     -0.130921
      1.42873      0.82488      2.33194        -0.000000     -0.000003      0.047906
      2.85746      1.64976      4.73562        -0.000000      0.000002      0.052971
      0.00000      0.00000      7.11206         0.000000      0.000001      0.030044
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000001     -0.016023


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08713159 eV

  energy  without entropy=      -11.09483799  energy(sigma->0) =      -11.08970039
 
 d Force = 0.2753156E-03[ 0.251E-03, 0.300E-03]  d Energy = 0.2869422E-03-0.116E-04
 d Force =-0.3412837E-01[-0.343E-01,-0.340E-01]  d Ewald  =-0.3412837E-01-0.548E-08


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


    POTLOK:  cpu time      1.8762: real time      1.8868


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.290E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.2756
 eigenvalue spectrum of G is  3.2756


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


    WAVPRE:  cpu time      0.0053: real time      0.0651
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0162: real time      0.0163
    POTLOK:  cpu time      1.8751: real time      1.8860
    EDDIAG:  cpu time     21.6205: real time     21.7910
    CHARGE:  cpu time      0.0889: real time      0.0899
 writing wavefunctions
     LOOP+:  cpu time    209.0821: real time    210.8471


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


    POTLOK:  cpu time      0.6432: real time      0.6484
    SETDIJ:  cpu time      1.2296: real time      1.2350
    TRIAL :  cpu time     21.6730: real time     21.8451
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0886: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     23.6371: real time     23.8216

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8086389E-03  (-0.9437420E-03)
 number of electron      12.0000000 magnetization       0.2276294
 augmentation part       -0.0033962 magnetization       0.0002444

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.36892036
  -Hartree energ DENC   =      -487.75570836
  -exchange      EXHF   =        26.38088091
  -V(xc)+E(xc)   XCENC  =       -66.94724522
  PAW double counting   =     83086.94825958   -83006.18182261
  entropy T*S    EENTRO =         0.00773006
  eigenvalues    EBANDS =       -34.81675539
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08631384 eV

  energy without entropy =      -11.09404390  energy(sigma->0) =      -11.08889053
  exchange ACFDT corr.  =         0.00295795  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6431: real time      0.6483
    SETDIJ:  cpu time      1.2292: real time      1.2345
    TRIAL :  cpu time     21.7024: real time     21.8744
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0883: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     23.6644: real time     23.8484

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5337135E-03  (-0.5126987E-03)
 number of electron      12.0000000 magnetization       0.2275398
 augmentation part       -0.0033898 magnetization       0.0002436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.36892036
  -Hartree energ DENC   =      -487.60752428
  -exchange      EXHF   =        26.37995675
  -V(xc)+E(xc)   XCENC  =       -66.94757506
  PAW double counting   =     83089.33474920   -83008.56829379
  entropy T*S    EENTRO =         0.00774014
  eigenvalues    EBANDS =       -34.96424396
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08684756 eV

  energy without entropy =      -11.09458769  energy(sigma->0) =      -11.08942760
  exchange ACFDT corr.  =         0.00296040  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6436: real time      0.6485
    SETDIJ:  cpu time      1.2294: real time      1.2350
    TRIAL :  cpu time     21.7047: real time     21.8771
    CORREC:  cpu time      0.0009: real time      0.0008
    CHARGE:  cpu time      0.0888: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.6679: real time     23.8520

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4136755E-03  (-0.4220647E-03)
 number of electron      12.0000000 magnetization       0.2275166
 augmentation part       -0.0033862 magnetization       0.0002439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.36892036
  -Hartree energ DENC   =      -487.49149748
  -exchange      EXHF   =        26.37906331
  -V(xc)+E(xc)   XCENC  =       -66.94789484
  PAW double counting   =     83093.70620580   -83012.93971348
  entropy T*S    EENTRO =         0.00774278
  eigenvalues    EBANDS =       -35.07951818
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08726123 eV

  energy without entropy =      -11.09500401  energy(sigma->0) =      -11.08984216
  exchange ACFDT corr.  =         0.00296457  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6434: real time      0.6486
    SETDIJ:  cpu time      1.2263: real time      1.2316
    TRIAL :  cpu time     21.6807: real time     21.8542
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0888: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time     23.6408: real time     23.8257

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2644385E-03  (-0.1792528E-03)
 number of electron      12.0000000 magnetization       0.2275613
 augmentation part       -0.0033844 magnetization       0.0002445

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.36892036
  -Hartree energ DENC   =      -487.47561424
  -exchange      EXHF   =        26.37871490
  -V(xc)+E(xc)   XCENC  =       -66.94803539
  PAW double counting   =     83100.46903451   -83019.70255353
  entropy T*S    EENTRO =         0.00773558
  eigenvalues    EBANDS =       -35.09516821
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08752567 eV

  energy without entropy =      -11.09526125  energy(sigma->0) =      -11.09010420
  exchange ACFDT corr.  =         0.00296562  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6438: real time      0.6487
    SETDIJ:  cpu time      1.2290: real time      1.2348
    TRIAL :  cpu time     21.6843: real time     21.8567
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0879: real time      0.0888
    --------------------------------------------
      LOOP:  cpu time     23.6465: real time     23.8305

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1375748E-03  (-0.1058734E-03)
 number of electron      12.0000000 magnetization       0.2276071
 augmentation part       -0.0033825 magnetization       0.0002451

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.36892036
  -Hartree energ DENC   =      -487.51545744
  -exchange      EXHF   =        26.37883736
  -V(xc)+E(xc)   XCENC  =       -66.94801617
  PAW double counting   =     83109.42642299   -83028.65999175
  entropy T*S    EENTRO =         0.00772880
  eigenvalues    EBANDS =       -35.05554732
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08766325 eV

  energy without entropy =      -11.09539204  energy(sigma->0) =      -11.09023951
  exchange ACFDT corr.  =         0.00296239  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6431: real time      0.6489
    SETDIJ:  cpu time      1.2330: real time      1.2384
    TRIAL :  cpu time     21.6777: real time     21.8510
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0885: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     23.6444: real time     23.8298

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6318210E-04  (-0.4303792E-04)
 number of electron      12.0000000 magnetization       0.2276185
 augmentation part       -0.0033793 magnetization       0.0002456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.36892036
  -Hartree energ DENC   =      -487.54944784
  -exchange      EXHF   =        26.37908651
  -V(xc)+E(xc)   XCENC  =       -66.94794590
  PAW double counting   =     83120.07511540   -83039.30871476
  entropy T*S    EENTRO =         0.00772849
  eigenvalues    EBANDS =       -35.02190215
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08772643 eV

  energy without entropy =      -11.09545492  energy(sigma->0) =      -11.09030259
  exchange ACFDT corr.  =         0.00295942  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6433: real time      0.6485
    SETDIJ:  cpu time      1.2294: real time      1.2347
    TRIAL :  cpu time     21.6656: real time     21.8370
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0883: real time      0.0892
    --------------------------------------------
      LOOP:  cpu time     23.6282: real time     23.8109

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3372734E-04  (-0.2869321E-04)
 number of electron      12.0000000 magnetization       0.2276138
 augmentation part       -0.0033754 magnetization       0.0002459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.36892036
  -Hartree energ DENC   =      -487.55593102
  -exchange      EXHF   =        26.37924122
  -V(xc)+E(xc)   XCENC  =       -66.94789808
  PAW double counting   =     83131.66043263   -83050.89405303
  entropy T*S    EENTRO =         0.00773078
  eigenvalues    EBANDS =       -35.01563388
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08776016 eV

  energy without entropy =      -11.09549093  energy(sigma->0) =      -11.09033708
  exchange ACFDT corr.  =         0.00295939  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6484
    SETDIJ:  cpu time      1.2321: real time      1.2374
    TRIAL :  cpu time     21.6867: real time     21.8576
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.6530: real time     23.8355

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1862479E-04  (-0.1565527E-04)
 number of electron      12.0000000 magnetization       0.2276166
 augmentation part       -0.0033711 magnetization       0.0002462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.36892036
  -Hartree energ DENC   =      -487.54641312
  -exchange      EXHF   =        26.37927965
  -V(xc)+E(xc)   XCENC  =       -66.94788510
  PAW double counting   =     83142.54485790   -83061.77849078
  entropy T*S    EENTRO =         0.00773120
  eigenvalues    EBANDS =       -35.02521162
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08777878 eV

  energy without entropy =      -11.09550998  energy(sigma->0) =      -11.09035585
  exchange ACFDT corr.  =         0.00296050  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6487
    SETDIJ:  cpu time      1.2257: real time      1.2310
    TRIAL :  cpu time     21.6820: real time     21.8543
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.6416: real time     23.8254

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1297182E-04  (-0.1081727E-04)
 number of electron      12.0000000 magnetization       0.2276271
 augmentation part       -0.0033666 magnetization       0.0002464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.36892036
  -Hartree energ DENC   =      -487.53833398
  -exchange      EXHF   =        26.37926377
  -V(xc)+E(xc)   XCENC  =       -66.94788922
  PAW double counting   =     83152.31911506   -83071.55272221
  entropy T*S    EENTRO =         0.00773015
  eigenvalues    EBANDS =       -35.03330987
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08779175 eV

  energy without entropy =      -11.09552190  energy(sigma->0) =      -11.09036847
  exchange ACFDT corr.  =         0.00296075  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6485
    SETDIJ:  cpu time      1.2282: real time      1.2338
    TRIAL :  cpu time     21.6453: real time     21.8180
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.6491: real time     21.8206
    CHARGE:  cpu time      0.0887: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time     45.2556: real time     45.6121

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7653711E-05  (-0.5812871E-05)
 number of electron      12.0000000 magnetization       0.2276366
 augmentation part       -0.0033625 magnetization       0.0002465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.36892036
  -Hartree energ DENC   =      -487.53815781
  -exchange      EXHF   =        26.37921456
  -V(xc)+E(xc)   XCENC  =       -66.94789720
  PAW double counting   =     83161.20812880   -83080.44172985
  entropy T*S    EENTRO =         0.00772942
  eigenvalues    EBANDS =       -35.03346351
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08779941 eV

  energy without entropy =      -11.09552883  energy(sigma->0) =      -11.09037588
  exchange ACFDT corr.  =         0.00296032  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0848


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5701       2 -70.3319       3 -70.3499       4 -70.6129
 
 
 
 E-fermi :   2.5988     XC(G=0):  -4.8027     alpha+bet : -8.1680

 Fermi energy:         2.5987853621

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2950      1.00000
      2     -10.1268      1.00000
      3      -8.0992      1.00000
      4      -5.4928      1.00000
      5      -2.1160      1.00000
      6       1.4353      1.00000
      7       4.4359     -0.00000
      8       6.4769     -0.00000
      9       6.6092     -0.00000
     10      10.7109      0.00000
     11      10.8313      0.00000
     12      15.6380      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4587      1.00000
      2      -9.2868      1.00000
      3      -7.2465      1.00000
      4      -4.6274      1.00000
      5      -1.2550      1.00000
      6       2.3003      1.02805
      7       5.1471     -0.00000
      8       7.1524     -0.00000
      9       7.2688     -0.00000
     10       9.1684      0.00000
     11       9.9840      0.00000
     12      11.3358      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4587      1.00000
      2      -9.2868      1.00000
      3      -7.2465      1.00000
      4      -4.6274      1.00000
      5      -1.2550      1.00000
      6       2.3003      1.02805
      7       5.1471     -0.00000
      8       7.1524     -0.00000
      9       7.2688     -0.00000
     10       9.1684      0.00000
     11       9.9840      0.00000
     12      11.3358      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4587      1.00000
      2      -9.2868      1.00000
      3      -7.2465      1.00000
      4      -4.6274      1.00000
      5      -1.2550      1.00000
      6       2.3003      1.02805
      7       5.1471     -0.00000
      8       7.1524     -0.00000
      9       7.2688     -0.00000
     10       9.1684      0.00000
     11       9.9840      0.00000
     12      11.3358      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.9469      1.00000
      2      -6.7620      1.00000
      3      -4.6857      1.00000
      4      -2.0749      1.00000
      5       1.1462      1.00000
      6       2.1655      1.00456
      7       3.3762     -0.00000
      8       4.9129     -0.00000
      9       5.3451     -0.00000
     10       7.3367     -0.00000
     11       7.6885     -0.00000
     12       9.3445      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9469      1.00000
      2      -6.7620      1.00000
      3      -4.6857      1.00000
      4      -2.0749      1.00000
      5       1.1462      1.00000
      6       2.1655      1.00456
      7       3.3762     -0.00000
      8       4.9129     -0.00000
      9       5.3451     -0.00000
     10       7.3367     -0.00000
     11       7.6885     -0.00000
     12       9.2735      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9469      1.00000
      2      -6.7620      1.00000
      3      -4.6857      1.00000
      4      -2.0749      1.00000
      5       1.1462      1.00000
      6       2.1655      1.00456
      7       3.3762     -0.00000
      8       4.9129     -0.00000
      9       5.3451     -0.00000
     10       7.3367     -0.00000
     11       7.6885     -0.00000
     12       9.3406      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7662      1.00000
      2      -3.7449      1.00000
      3      -2.5829      1.00000
      4      -2.5649      1.00000
      5      -0.7914      1.00000
      6       0.0711      1.00000
      7       2.1948      1.00752
      8       2.4181      1.01146
      9       5.1935     -0.00000
     10       5.5736     -0.00000
     11       8.1994      0.00000
     12       8.8327      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7662      1.00000
      2      -3.7449      1.00000
      3      -2.5829      1.00000
      4      -2.5649      1.00000
      5      -0.7914      1.00000
      6       0.0711      1.00000
      7       2.1948      1.00752
      8       2.4181      1.01146
      9       5.1935     -0.00000
     10       5.5736     -0.00000
     11       8.1994      0.00000
     12       8.8327      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7662      1.00000
      2      -3.7449      1.00000
      3      -2.5829      1.00000
      4      -2.5649      1.00000
      5      -0.7914      1.00000
      6       0.0711      1.00000
      7       2.1948      1.00752
      8       2.4181      1.01146
      9       5.1935     -0.00000
     10       5.5736     -0.00000
     11       8.1994      0.00000
     12       8.8327      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7839      1.00000
      2      -7.6045      1.00000
      3      -5.5376      1.00000
      4      -2.9083      1.00000
      5       0.4445      1.00000
      6       3.8325     -0.00000
      7       5.7723     -0.00000
      8       6.2398     -0.00000
      9       6.8513     -0.00000
     10       7.1112     -0.00000
     11       7.2200     -0.00000
     12       8.6836      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7839      1.00000
      2      -7.6045      1.00000
      3      -5.5376      1.00000
      4      -2.9083      1.00000
      5       0.4445      1.00000
      6       3.8325     -0.00000
      7       5.7723     -0.00000
      8       6.2398     -0.00000
      9       6.8513     -0.00000
     10       7.1112     -0.00000
     11       7.2200     -0.00000
     12       8.6836      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7839      1.00000
      2      -7.6045      1.00000
      3      -5.5376      1.00000
      4      -2.9083      1.00000
      5       0.4445      1.00000
      6       3.8325     -0.00000
      7       5.7723     -0.00000
      8       6.2398     -0.00000
      9       6.8513     -0.00000
     10       7.1112     -0.00000
     11       7.2200     -0.00000
     12       8.6836      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.4211      1.00000
      2      -4.2329      1.00000
      3      -2.1522      1.00000
      4      -0.4855      1.00000
      5       0.2698      1.00000
      6       1.1650      1.00000
      7       2.9667     -0.01289
      8       3.7597     -0.00000
      9       4.5000     -0.00000
     10       5.3023     -0.00000
     11       6.0416     -0.00000
     12       7.2981     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4211      1.00000
      2      -4.2329      1.00000
      3      -2.1522      1.00000
      4      -0.4855      1.00000
      5       0.2698      1.00000
      6       1.1650      1.00000
      7       2.9667     -0.01289
      8       3.7597     -0.00000
      9       4.5000     -0.00000
     10       5.3023     -0.00000
     11       6.0416     -0.00000
     12       7.2981     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.4211      1.00000
      2      -4.2329      1.00000
      3      -2.1522      1.00000
      4      -0.4855      1.00000
      5       0.2698      1.00000
      6       1.1650      1.00000
      7       2.9667     -0.01289
      8       3.7597     -0.00000
      9       4.5000     -0.00000
     10       5.3023     -0.00000
     11       6.0416     -0.00000
     12       7.2979     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.4211      1.00000
      2      -4.2329      1.00000
      3      -2.1522      1.00000
      4      -0.4855      1.00000
      5       0.2698      1.00000
      6       1.1650      1.00000
      7       2.9667     -0.01289
      8       3.7597     -0.00000
      9       4.5000     -0.00000
     10       5.3023     -0.00000
     11       6.0416     -0.00000
     12       7.2985     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4211      1.00000
      2      -4.2329      1.00000
      3      -2.1522      1.00000
      4      -0.4855      1.00000
      5       0.2698      1.00000
      6       1.1650      1.00000
      7       2.9667     -0.01289
      8       3.7597     -0.00000
      9       4.5000     -0.00000
     10       5.3023     -0.00000
     11       6.0416     -0.00000
     12       7.2980     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.4211      1.00000
      2      -4.2329      1.00000
      3      -2.1522      1.00000
      4      -0.4855      1.00000
      5       0.2698      1.00000
      6       1.1650      1.00000
      7       2.9667     -0.01289
      8       3.7597     -0.00000
      9       4.5000     -0.00000
     10       5.3023     -0.00000
     11       6.0416     -0.00000
     12       7.2981     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.2393      1.00000
      2      -1.1869      1.00000
      3      -1.1823      1.00000
      4      -0.1583      1.00000
      5      -0.1346      1.00000
      6      -0.0648      1.00000
      7       1.6737      1.00000
      8       1.6963      1.00000
      9       3.1699     -0.00020
     10       4.7670     -0.00000
     11       5.0037     -0.00000
     12       5.0277     -0.00000
 Fermi energy:         2.5987853621

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2032      1.00000
      2     -10.0219      1.00000
      3      -7.9719      1.00000
      4      -5.2673      1.00000
      5      -1.8836      1.00000
      6       2.1220      1.00192
      7       4.5451     -0.00000
      8       6.5442     -0.00000
      9       6.7495     -0.00000
     10      10.8136      0.00000
     11      10.9110      0.00000
     12      15.6808      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3699      1.00000
      2      -9.1868      1.00000
      3      -7.1291      1.00000
      4      -4.4193      1.00000
      5      -1.0562      1.00000
      6       2.8867     -0.03018
      7       5.2355     -0.00000
      8       7.2058     -0.00000
      9       7.3872     -0.00000
     10       9.2196      0.00000
     11      10.0357      0.00000
     12      11.4139      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3699      1.00000
      2      -9.1868      1.00000
      3      -7.1291      1.00000
      4      -4.4193      1.00000
      5      -1.0562      1.00000
      6       2.8867     -0.03018
      7       5.2355     -0.00000
      8       7.2058     -0.00000
      9       7.3872     -0.00000
     10       9.2196      0.00000
     11      10.0357      0.00000
     12      11.4139      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3699      1.00000
      2      -9.1868      1.00000
      3      -7.1291      1.00000
      4      -4.4193      1.00000
      5      -1.0562      1.00000
      6       2.8867     -0.03018
      7       5.2355     -0.00000
      8       7.2058     -0.00000
      9       7.3872     -0.00000
     10       9.2196      0.00000
     11      10.0357      0.00000
     12      11.4139      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8658      1.00000
      2      -6.6730      1.00000
      3      -4.5892      1.00000
      4      -1.9010      1.00000
      5       1.2461      1.00000
      6       2.2672      1.02055
      7       3.4459     -0.00000
      8       5.2219     -0.00000
      9       5.4175     -0.00000
     10       7.3744     -0.00000
     11       7.7924     -0.00000
     12       9.3292      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8658      1.00000
      2      -6.6730      1.00000
      3      -4.5892      1.00000
      4      -1.9010      1.00000
      5       1.2461      1.00000
      6       2.2672      1.02055
      7       3.4459     -0.00000
      8       5.2219     -0.00000
      9       5.4175     -0.00000
     10       7.3744     -0.00000
     11       7.7923     -0.00000
     12       9.2902      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8658      1.00000
      2      -6.6730      1.00000
      3      -4.5892      1.00000
      4      -1.9010      1.00000
      5       1.2461      1.00000
      6       2.2672      1.02055
      7       3.4459     -0.00000
      8       5.2219     -0.00000
      9       5.4175     -0.00000
     10       7.3744     -0.00000
     11       7.7923     -0.00000
     12       9.2927      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7065      1.00000
      2      -3.6630      1.00000
      3      -2.5185      1.00000
      4      -2.4754      1.00000
      5      -0.7184      1.00000
      6       0.1408      1.00000
      7       2.2932      1.02644
      8       2.6442      0.31174
      9       5.2783     -0.00000
     10       5.6695     -0.00000
     11       8.3844      0.00000
     12       9.0220      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7065      1.00000
      2      -3.6630      1.00000
      3      -2.5185      1.00000
      4      -2.4754      1.00000
      5      -0.7184      1.00000
      6       0.1408      1.00000
      7       2.2932      1.02644
      8       2.6442      0.31180
      9       5.2783     -0.00000
     10       5.6695     -0.00000
     11       8.3844      0.00000
     12       9.0219      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7065      1.00000
      2      -3.6630      1.00000
      3      -2.5185      1.00000
      4      -2.4754      1.00000
      5      -0.7184      1.00000
      6       0.1408      1.00000
      7       2.2932      1.02644
      8       2.6442      0.31187
      9       5.2783     -0.00000
     10       5.6695     -0.00000
     11       8.3844      0.00000
     12       9.0216      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7005      1.00000
      2      -7.5128      1.00000
      3      -5.4366      1.00000
      4      -2.7291      1.00000
      5       0.5856      1.00000
      6       4.2254     -0.00000
      7       5.8399     -0.00000
      8       6.3003     -0.00000
      9       6.8889     -0.00000
     10       7.1621     -0.00000
     11       7.2817     -0.00000
     12       8.7159      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7005      1.00000
      2      -7.5128      1.00000
      3      -5.4366      1.00000
      4      -2.7291      1.00000
      5       0.5856      1.00000
      6       4.2254     -0.00000
      7       5.8399     -0.00000
      8       6.3003     -0.00000
      9       6.8889     -0.00000
     10       7.1621     -0.00000
     11       7.2817     -0.00000
     12       8.7159      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7005      1.00000
      2      -7.5128      1.00000
      3      -5.4366      1.00000
      4      -2.7291      1.00000
      5       0.5856      1.00000
      6       4.2254     -0.00000
      7       5.8399     -0.00000
      8       6.3003     -0.00000
      9       6.8889     -0.00000
     10       7.1621     -0.00000
     11       7.2817     -0.00000
     12       8.7159      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3467      1.00000
      2      -4.1538      1.00000
      3      -2.0699      1.00000
      4      -0.4059      1.00000
      5       0.3486      1.00000
      6       1.2792      1.00000
      7       3.0295     -0.00469
      8       3.8390     -0.00000
      9       4.5967     -0.00000
     10       5.3803     -0.00000
     11       6.1403     -0.00000
     12       7.5281     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3467      1.00000
      2      -4.1538      1.00000
      3      -2.0699      1.00000
      4      -0.4059      1.00000
      5       0.3486      1.00000
      6       1.2792      1.00000
      7       3.0295     -0.00469
      8       3.8390     -0.00000
      9       4.5967     -0.00000
     10       5.3803     -0.00000
     11       6.1403     -0.00000
     12       7.5299     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3467      1.00000
      2      -4.1538      1.00000
      3      -2.0699      1.00000
      4      -0.4059      1.00000
      5       0.3486      1.00000
      6       1.2792      1.00000
      7       3.0295     -0.00469
      8       3.8390     -0.00000
      9       4.5967     -0.00000
     10       5.3803     -0.00000
     11       6.1403     -0.00000
     12       7.5303     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3467      1.00000
      2      -4.1538      1.00000
      3      -2.0699      1.00000
      4      -0.4059      1.00000
      5       0.3486      1.00000
      6       1.2792      1.00000
      7       3.0295     -0.00469
      8       3.8390     -0.00000
      9       4.5967     -0.00000
     10       5.3803     -0.00000
     11       6.1403     -0.00000
     12       7.5303     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3467      1.00000
      2      -4.1538      1.00000
      3      -2.0699      1.00000
      4      -0.4059      1.00000
      5       0.3486      1.00000
      6       1.2792      1.00000
      7       3.0295     -0.00469
      8       3.8390     -0.00000
      9       4.5967     -0.00000
     10       5.3803     -0.00000
     11       6.1403     -0.00000
     12       7.5301     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3467      1.00000
      2      -4.1538      1.00000
      3      -2.0699      1.00000
      4      -0.4059      1.00000
      5       0.3486      1.00000
      6       1.2792      1.00000
      7       3.0295     -0.00469
      8       3.8390     -0.00000
      9       4.5967     -0.00000
     10       5.3803     -0.00000
     11       6.1403     -0.00000
     12       7.5385     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1939      1.00000
      2      -1.1085      1.00000
      3      -1.1053      1.00000
      4      -0.0755      1.00000
      5      -0.0558      1.00000
      6      -0.0234      1.00000
      7       1.7226      1.00000
      8       1.7402      1.00000
      9       3.2473     -0.00002
     10       4.8670     -0.00000
     11       5.1225     -0.00000
     12       5.1551     -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
  8.089  13.809  -0.000  -0.002   0.000  -0.000  -0.005   0.000
 13.809  23.568  -0.000  -0.003   0.000  -0.000  -0.008   0.000
 -0.000  -0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.003   0.000   1.879  -0.000   0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468   0.000   0.000  15.775   0.000   0.000
 -0.005  -0.008   0.000   5.470  -0.000   0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.088  13.807   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.807  23.565   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.878   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.879  -0.000   0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.773   0.000   0.000
 -0.005  -0.009   0.000   5.470  -0.000   0.000  15.780  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.773
 total augmentation occupancy for first ion, spin component:           1
115.756 -61.825   0.000  -0.247  -0.000  -0.000   0.004   0.000
-61.825  33.020   0.000   0.122   0.000  -0.000  -0.001  -0.000
  0.000   0.000   2.068  -0.000   0.000  -0.321   0.000   0.000
 -0.247   0.122  -0.000   1.688   0.000   0.000  -0.259   0.000
 -0.000   0.000   0.000   0.000   2.068   0.000  -0.000  -0.321
 -0.000  -0.000  -0.321   0.000   0.000   0.050  -0.000  -0.000
  0.004  -0.001   0.000  -0.259  -0.000  -0.000   0.040  -0.000
  0.000  -0.000   0.000   0.000  -0.321  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.053   0.022  -0.000   0.138   0.000   0.000  -0.021  -0.000
  0.022  -0.009   0.000  -0.073  -0.000  -0.000   0.011   0.000
 -0.000   0.000   0.014   0.000  -0.000  -0.002  -0.000  -0.000
  0.138  -0.073   0.000   0.162  -0.000   0.000  -0.024   0.000
  0.000  -0.000  -0.000  -0.000   0.014   0.000   0.000  -0.002
  0.000  -0.000  -0.002   0.000   0.000   0.000  -0.000  -0.000
 -0.021   0.011  -0.000  -0.024   0.000  -0.000   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.002  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.7936: real time     17.9187
    FORNL :  cpu time      0.3057: real time      0.3100
    FORCOR:  cpu time      1.8764: real time      1.8869
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.314E-05 0.449E-05 0.153E+03   0.437E-13 0.296E-13 -.152E+03   0.350E-05 -.559E-05 -.916E+00
   0.543E-05 0.307E-05 0.486E+02   -.118E-12 -.722E-13 -.497E+02   -.450E-05 -.379E-05 0.113E+01
   0.609E-05 -.377E-05 -.495E+02   0.119E-12 0.720E-13 0.505E+02   -.591E-05 0.468E-05 -.982E+00
   0.313E-05 -.232E-05 -.152E+03   -.436E-13 -.245E-13 0.151E+03   -.330E-05 0.238E-05 0.759E+00
 -----------------------------------------------------------------------------------------------
   0.111E-04 0.853E-06 0.394E-02   0.721E-15 0.484E-14 0.000E+00   -.102E-04 -.230E-05 -.117E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000001     -0.110023
      1.42873      0.82488      2.33837         0.000000     -0.000001      0.035090
      2.85746      1.64976      4.74190         0.000001      0.000002      0.044030
      0.00000      0.00000      7.11437        -0.000001      0.000000      0.030902
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000002     -0.008261


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08779941 eV

  energy  without entropy=      -11.09552883  energy(sigma->0) =      -11.09037588
 
 d Force = 0.6421056E-03[ 0.574E-03, 0.710E-03]  d Energy = 0.6678181E-03-0.257E-04
 d Force = 0.3493907E+00[ 0.349E+00, 0.350E+00]  d Ewald  = 0.3493908E+00-0.966E-07


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


    POTLOK:  cpu time      1.8728: real time      1.8836


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


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

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  11.5601
 eigenvalue spectrum of G is 11.5601


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


    WAVPRE:  cpu time      0.0054: real time      0.0559
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0163: real time      0.0164
    POTLOK:  cpu time      1.8753: real time      1.8863
    EDDIAG:  cpu time     21.5369: real time     21.7068
    CHARGE:  cpu time      0.0875: real time      0.0896
 writing wavefunctions
     LOOP+:  cpu time    303.6475: real time    306.1443


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


    POTLOK:  cpu time      0.6446: real time      0.6495
    SETDIJ:  cpu time      1.2278: real time      1.2335
    TRIAL :  cpu time     21.6799: real time     21.8529
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0892: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.6443: real time     23.8296

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1356505E-01  (-0.5865065E-02)
 number of electron      12.0000000 magnetization       0.2285260
 augmentation part       -0.0036831 magnetization       0.0002416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.91455796
  -Hartree energ DENC   =      -486.73989808
  -exchange      EXHF   =        26.37339364
  -V(xc)+E(xc)   XCENC  =       -66.94959870
  PAW double counting   =     82754.07811824   -82673.31082738
  entropy T*S    EENTRO =         0.00786896
  eigenvalues    EBANDS =       -34.35724702
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.07422670 eV

  energy without entropy =      -11.08209566  energy(sigma->0) =      -11.07684969
  exchange ACFDT corr.  =         0.00304554  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6437: real time      0.6490
    SETDIJ:  cpu time      1.2281: real time      1.2334
    TRIAL :  cpu time     21.6722: real time     21.8447
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0896: real time      0.0905
    --------------------------------------------
      LOOP:  cpu time     23.6350: real time     23.8189

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4810600E-02  (-0.5404997E-02)
 number of electron      12.0000000 magnetization       0.2283448
 augmentation part       -0.0036517 magnetization       0.0002386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.91455796
  -Hartree energ DENC   =      -486.35756506
  -exchange      EXHF   =        26.37060586
  -V(xc)+E(xc)   XCENC  =       -66.95060342
  PAW double counting   =     82733.48953622   -82652.72208151
  entropy T*S    EENTRO =         0.00788467
  eigenvalues    EBANDS =       -34.74078947
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.07903730 eV

  energy without entropy =      -11.08692197  energy(sigma->0) =      -11.08166553
  exchange ACFDT corr.  =         0.00307325  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6432: real time      0.6485
    SETDIJ:  cpu time      1.2270: real time      1.2324
    TRIAL :  cpu time     21.6687: real time     21.8422
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0887: real time      0.0896
    --------------------------------------------
      LOOP:  cpu time     23.6289: real time     23.8141

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4423638E-02  (-0.3559935E-02)
 number of electron      12.0000000 magnetization       0.2283568
 augmentation part       -0.0036287 magnetization       0.0002377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.91455796
  -Hartree energ DENC   =      -486.04758492
  -exchange      EXHF   =        26.36795657
  -V(xc)+E(xc)   XCENC  =       -66.95157838
  PAW double counting   =     82716.52471681   -82635.75723053
  entropy T*S    EENTRO =         0.00787671
  eigenvalues    EBANDS =       -35.05161627
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08346094 eV

  energy without entropy =      -11.09133765  energy(sigma->0) =      -11.08608651
  exchange ACFDT corr.  =         0.00306239  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6480
    SETDIJ:  cpu time      1.2297: real time      1.2351
    TRIAL :  cpu time     21.6633: real time     21.8359
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.6263: real time     23.8105

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2736108E-02  (-0.1809121E-02)
 number of electron      12.0000000 magnetization       0.2285057
 augmentation part       -0.0036116 magnetization       0.0002386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.91455796
  -Hartree energ DENC   =      -485.99081790
  -exchange      EXHF   =        26.36689422
  -V(xc)+E(xc)   XCENC  =       -66.95202052
  PAW double counting   =     82716.26301144   -82635.49557289
  entropy T*S    EENTRO =         0.00785842
  eigenvalues    EBANDS =       -35.10955922
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08619705 eV

  energy without entropy =      -11.09405547  energy(sigma->0) =      -11.08881652
  exchange ACFDT corr.  =         0.00305823  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6431: real time      0.6483
    SETDIJ:  cpu time      1.2321: real time      1.2374
    TRIAL :  cpu time     21.6398: real time     21.8113
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0891: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.6056: real time     23.7886

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1387585E-02  (-0.8701837E-03)
 number of electron      12.0000000 magnetization       0.2286529
 augmentation part       -0.0035951 magnetization       0.0002396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.91455796
  -Hartree energ DENC   =      -486.08627721
  -exchange      EXHF   =        26.36714876
  -V(xc)+E(xc)   XCENC  =       -66.95199969
  PAW double counting   =     82735.51525418   -82654.74793956
  entropy T*S    EENTRO =         0.00784554
  eigenvalues    EBANDS =       -35.01562065
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08758463 eV

  energy without entropy =      -11.09543017  energy(sigma->0) =      -11.09019981
  exchange ACFDT corr.  =         0.00305073  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6433: real time      0.6485
    SETDIJ:  cpu time      1.2306: real time      1.2363
    TRIAL :  cpu time     21.6726: real time     21.8443
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0892: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.6372: real time     23.8206

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6414866E-03  (-0.4171904E-03)
 number of electron      12.0000000 magnetization       0.2287354
 augmentation part       -0.0035773 magnetization       0.0002403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.91455796
  -Hartree energ DENC   =      -486.17803393
  -exchange      EXHF   =        26.36780722
  -V(xc)+E(xc)   XCENC  =       -66.95180859
  PAW double counting   =     82770.59963085   -82689.83244481
  entropy T*S    EENTRO =         0.00784262
  eigenvalues    EBANDS =       -34.92521350
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08822612 eV

  energy without entropy =      -11.09606874  energy(sigma->0) =      -11.09084033
  exchange ACFDT corr.  =         0.00304615  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6434: real time      0.6486
    SETDIJ:  cpu time      1.2294: real time      1.2347
    TRIAL :  cpu time     21.6857: real time     21.8574
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0885: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.6484: real time     23.8321

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3279091E-03  (-0.2463030E-03)
 number of electron      12.0000000 magnetization       0.2287736
 augmentation part       -0.0035578 magnetization       0.0002407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.91455796
  -Hartree energ DENC   =      -486.20388648
  -exchange      EXHF   =        26.36828012
  -V(xc)+E(xc)   XCENC  =       -66.95165575
  PAW double counting   =     82813.60040296   -82732.83326794
  entropy T*S    EENTRO =         0.00784490
  eigenvalues    EBANDS =       -34.90026068
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08855403 eV

  energy without entropy =      -11.09639892  energy(sigma->0) =      -11.09116899
  exchange ACFDT corr.  =         0.00304586  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6482
    SETDIJ:  cpu time      1.2288: real time      1.2344
    TRIAL :  cpu time     21.6601: real time     21.8330
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0894: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time     23.6230: real time     23.8074

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1968540E-03  (-0.1578854E-03)
 number of electron      12.0000000 magnetization       0.2288033
 augmentation part       -0.0035373 magnetization       0.0002411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.91455796
  -Hartree energ DENC   =      -486.18656433
  -exchange      EXHF   =        26.36844858
  -V(xc)+E(xc)   XCENC  =       -66.95159646
  PAW double counting   =     82858.71119491   -82777.94408547
  entropy T*S    EENTRO =         0.00784658
  eigenvalues    EBANDS =       -34.91798412
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08875088 eV

  energy without entropy =      -11.09659746  energy(sigma->0) =      -11.09136641
  exchange ACFDT corr.  =         0.00304759  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6484
    SETDIJ:  cpu time      1.2330: real time      1.2384
    TRIAL :  cpu time     21.6764: real time     21.8501
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0885: real time      0.0894
    --------------------------------------------
      LOOP:  cpu time     23.6424: real time     23.8277

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1321381E-03  (-0.1036250E-03)
 number of electron      12.0000000 magnetization       0.2288380
 augmentation part       -0.0035171 magnetization       0.0002417

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.91455796
  -Hartree energ DENC   =      -486.16785406
  -exchange      EXHF   =        26.36842695
  -V(xc)+E(xc)   XCENC  =       -66.95160030
  PAW double counting   =     82902.53585899   -82821.76874424
  entropy T*S    EENTRO =         0.00784592
  eigenvalues    EBANDS =       -34.93680805
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08888302 eV

  energy without entropy =      -11.09672894  energy(sigma->0) =      -11.09149833
  exchange ACFDT corr.  =         0.00304883  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6483
    SETDIJ:  cpu time      1.2283: real time      1.2339
    TRIAL :  cpu time     21.6511: real time     21.8231
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0890: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.6129: real time     23.7966

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8448496E-04  (-0.6004605E-04)
 number of electron      12.0000000 magnetization       0.2288721
 augmentation part       -0.0034988 magnetization       0.0002421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.91455796
  -Hartree energ DENC   =      -486.16551993
  -exchange      EXHF   =        26.36834114
  -V(xc)+E(xc)   XCENC  =       -66.95162762
  PAW double counting   =     82943.13496548   -82862.36785796
  entropy T*S    EENTRO =         0.00784447
  eigenvalues    EBANDS =       -34.93910565
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08896751 eV

  energy without entropy =      -11.09681197  energy(sigma->0) =      -11.09158233
  exchange ACFDT corr.  =         0.00304886  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6433: real time      0.6485
    SETDIJ:  cpu time      1.2266: real time      1.2320
    TRIAL :  cpu time     21.6643: real time     21.8358
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0890: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.6246: real time     23.8076

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4816175E-04  (-0.3053454E-04)
 number of electron      12.0000000 magnetization       0.2288981
 augmentation part       -0.0034831 magnetization       0.0002424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.91455796
  -Hartree energ DENC   =      -486.17209958
  -exchange      EXHF   =        26.36826544
  -V(xc)+E(xc)   XCENC  =       -66.95165588
  PAW double counting   =     82979.61536589   -82898.84823837
  entropy T*S    EENTRO =         0.00784400
  eigenvalues    EBANDS =       -34.93248875
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08901567 eV

  energy without entropy =      -11.09685967  energy(sigma->0) =      -11.09163033
  exchange ACFDT corr.  =         0.00304846  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6483
    SETDIJ:  cpu time      1.2353: real time      1.2410
    TRIAL :  cpu time     21.6729: real time     21.8452
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0890: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.6419: real time     23.8259

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2368345E-04  (-0.1439981E-04)
 number of electron      12.0000000 magnetization       0.2289156
 augmentation part       -0.0034702 magnetization       0.0002424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.91455796
  -Hartree energ DENC   =      -486.17529784
  -exchange      EXHF   =        26.36822452
  -V(xc)+E(xc)   XCENC  =       -66.95167506
  PAW double counting   =     83011.36190022   -82930.59478619
  entropy T*S    EENTRO =         0.00784479
  eigenvalues    EBANDS =       -34.92924012
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08903935 eV

  energy without entropy =      -11.09688414  energy(sigma->0) =      -11.09165428
  exchange ACFDT corr.  =         0.00304848  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  13)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6491
    SETDIJ:  cpu time      1.2223: real time      1.2278
    TRIAL :  cpu time     21.6617: real time     21.8323
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0895: real time      0.0905
    --------------------------------------------
      LOOP:  cpu time     23.6188: real time     23.8011

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1125682E-04  (-0.6940460E-05)
 number of electron      12.0000000 magnetization       0.2289289
 augmentation part       -0.0034594 magnetization       0.0002423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.91455796
  -Hartree energ DENC   =      -486.17243203
  -exchange      EXHF   =        26.36821228
  -V(xc)+E(xc)   XCENC  =       -66.95168598
  PAW double counting   =     83038.26383446   -82957.49672985
  entropy T*S    EENTRO =         0.00784605
  eigenvalues    EBANDS =       -34.93208540
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08905061 eV

  energy without entropy =      -11.09689666  energy(sigma->0) =      -11.09166596
  exchange ACFDT corr.  =         0.00304905  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  14)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6485
    SETDIJ:  cpu time      1.2292: real time      1.2345
    TRIAL :  cpu time     21.6657: real time     21.8374
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.5789: real time     21.7504
    CHARGE:  cpu time      0.0885: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     45.2071: real time     45.5618

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5432099E-05  (-0.3769382E-05)
 number of electron      12.0000000 magnetization       0.2289416
 augmentation part       -0.0034501 magnetization       0.0002421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.91455796
  -Hartree energ DENC   =      -486.16835907
  -exchange      EXHF   =        26.36823311
  -V(xc)+E(xc)   XCENC  =       -66.95169015
  PAW double counting   =     83061.13725328   -82980.37015027
  entropy T*S    EENTRO =         0.00784707
  eigenvalues    EBANDS =       -34.93616477
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08905604 eV

  energy without entropy =      -11.09690311  energy(sigma->0) =      -11.09167173
  exchange ACFDT corr.  =         0.00304981  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1624


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5886       2 -70.3353       3 -70.3362       4 -70.5912
 
 
 
 E-fermi :   2.5935     XC(G=0):  -4.8043     alpha+bet : -8.1680

 Fermi energy:         2.5935032847

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2798      1.00000
      2     -10.1127      1.00000
      3      -8.0963      1.00000
      4      -5.4967      1.00000
      5      -2.1151      1.00000
      6       1.4289      1.00000
      7       4.4276     -0.00000
      8       6.4733     -0.00000
      9       6.6022     -0.00000
     10      10.7050      0.00000
     11      10.8299      0.00000
     12      15.6521      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4435      1.00000
      2      -9.2726      1.00000
      3      -7.2436      1.00000
      4      -4.6313      1.00000
      5      -1.2541      1.00000
      6       2.2940      1.02785
      7       5.1391     -0.00000
      8       7.1491     -0.00000
      9       7.2629     -0.00000
     10       9.1809      0.00000
     11       9.9963      0.00000
     12      11.3300      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4435      1.00000
      2      -9.2726      1.00000
      3      -7.2436      1.00000
      4      -4.6313      1.00000
      5      -1.2541      1.00000
      6       2.2940      1.02785
      7       5.1391     -0.00000
      8       7.1491     -0.00000
      9       7.2629     -0.00000
     10       9.1809      0.00000
     11       9.9963      0.00000
     12      11.3300      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4435      1.00000
      2      -9.2726      1.00000
      3      -7.2436      1.00000
      4      -4.6313      1.00000
      5      -1.2541      1.00000
      6       2.2940      1.02785
      7       5.1391     -0.00000
      8       7.1491     -0.00000
      9       7.2629     -0.00000
     10       9.1809      0.00000
     11       9.9963      0.00000
     12      11.3300      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.9317      1.00000
      2      -6.7477      1.00000
      3      -4.6828      1.00000
      4      -2.0786      1.00000
      5       1.1497      1.00000
      6       2.1771      1.00615
      7       3.3894     -0.00000
      8       4.9074     -0.00000
      9       5.3474     -0.00000
     10       7.3292     -0.00000
     11       7.6844     -0.00000
     12       9.2679      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9317      1.00000
      2      -6.7477      1.00000
      3      -4.6828      1.00000
      4      -2.0786      1.00000
      5       1.1497      1.00000
      6       2.1771      1.00615
      7       3.3894     -0.00000
      8       4.9074     -0.00000
      9       5.3474     -0.00000
     10       7.3292     -0.00000
     11       7.6844     -0.00000
     12       9.2625      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9317      1.00000
      2      -6.7477      1.00000
      3      -4.6828      1.00000
      4      -2.0786      1.00000
      5       1.1497      1.00000
      6       2.1771      1.00615
      7       3.3894     -0.00000
      8       4.9074     -0.00000
      9       5.3474     -0.00000
     10       7.3292     -0.00000
     11       7.6844     -0.00000
     12       9.2690      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7499      1.00000
      2      -3.7309      1.00000
      3      -2.5657      1.00000
      4      -2.5533      1.00000
      5      -0.7878      1.00000
      6       0.0721      1.00000
      7       2.1913      1.00776
      8       2.4136      1.01049
      9       5.1952     -0.00000
     10       5.5728     -0.00000
     11       8.1921      0.00000
     12       8.8305      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7499      1.00000
      2      -3.7309      1.00000
      3      -2.5657      1.00000
      4      -2.5533      1.00000
      5      -0.7878      1.00000
      6       0.0721      1.00000
      7       2.1913      1.00776
      8       2.4136      1.01049
      9       5.1952     -0.00000
     10       5.5728     -0.00000
     11       8.1921      0.00000
     12       8.8305      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7499      1.00000
      2      -3.7309      1.00000
      3      -2.5657      1.00000
      4      -2.5533      1.00000
      5      -0.7878      1.00000
      6       0.0721      1.00000
      7       2.1913      1.00776
      8       2.4136      1.01049
      9       5.1952     -0.00000
     10       5.5728     -0.00000
     11       8.1921      0.00000
     12       8.8305      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7687      1.00000
      2      -7.5902      1.00000
      3      -5.5347      1.00000
      4      -2.9122      1.00000
      5       0.4456      1.00000
      6       3.8280     -0.00000
      7       5.7830     -0.00000
      8       6.2518     -0.00000
      9       6.8478     -0.00000
     10       7.1247     -0.00000
     11       7.2317     -0.00000
     12       8.6810      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7687      1.00000
      2      -7.5902      1.00000
      3      -5.5347      1.00000
      4      -2.9122      1.00000
      5       0.4456      1.00000
      6       3.8280     -0.00000
      7       5.7830     -0.00000
      8       6.2518     -0.00000
      9       6.8478     -0.00000
     10       7.1247     -0.00000
     11       7.2317     -0.00000
     12       8.6810      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7687      1.00000
      2      -7.5902      1.00000
      3      -5.5347      1.00000
      4      -2.9122      1.00000
      5       0.4456      1.00000
      6       3.8280     -0.00000
      7       5.7830     -0.00000
      8       6.2518     -0.00000
      9       6.8478     -0.00000
     10       7.1247     -0.00000
     11       7.2317     -0.00000
     12       8.6810      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.4059      1.00000
      2      -4.2184      1.00000
      3      -2.1490      1.00000
      4      -0.4720      1.00000
      5       0.2745      1.00000
      6       1.1717      1.00000
      7       2.9697     -0.01145
      8       3.7628     -0.00000
      9       4.5099     -0.00000
     10       5.3066     -0.00000
     11       6.0468     -0.00000
     12       7.2888     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4059      1.00000
      2      -4.2184      1.00000
      3      -2.1490      1.00000
      4      -0.4720      1.00000
      5       0.2745      1.00000
      6       1.1717      1.00000
      7       2.9697     -0.01145
      8       3.7628     -0.00000
      9       4.5099     -0.00000
     10       5.3066     -0.00000
     11       6.0468     -0.00000
     12       7.2888     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.4059      1.00000
      2      -4.2184      1.00000
      3      -2.1490      1.00000
      4      -0.4720      1.00000
      5       0.2745      1.00000
      6       1.1717      1.00000
      7       2.9697     -0.01145
      8       3.7628     -0.00000
      9       4.5099     -0.00000
     10       5.3066     -0.00000
     11       6.0468     -0.00000
     12       7.2887     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.4059      1.00000
      2      -4.2184      1.00000
      3      -2.1490      1.00000
      4      -0.4720      1.00000
      5       0.2745      1.00000
      6       1.1717      1.00000
      7       2.9697     -0.01145
      8       3.7628     -0.00000
      9       4.5099     -0.00000
     10       5.3066     -0.00000
     11       6.0468     -0.00000
     12       7.2889     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4059      1.00000
      2      -4.2184      1.00000
      3      -2.1490      1.00000
      4      -0.4720      1.00000
      5       0.2745      1.00000
      6       1.1717      1.00000
      7       2.9697     -0.01145
      8       3.7628     -0.00000
      9       4.5099     -0.00000
     10       5.3066     -0.00000
     11       6.0468     -0.00000
     12       7.2888     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.4059      1.00000
      2      -4.2184      1.00000
      3      -2.1490      1.00000
      4      -0.4720      1.00000
      5       0.2745      1.00000
      6       1.1717      1.00000
      7       2.9697     -0.01145
      8       3.7628     -0.00000
      9       4.5099     -0.00000
     10       5.3066     -0.00000
     11       6.0468     -0.00000
     12       7.2888     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.2222      1.00000
      2      -1.1706      1.00000
      3      -1.1703      1.00000
      4      -0.1329      1.00000
      5      -0.1329      1.00000
      6      -0.0484      1.00000
      7       1.6865      1.00000
      8       1.6888      1.00000
      9       3.1703     -0.00017
     10       4.7626     -0.00000
     11       5.0112     -0.00000
     12       5.0117     -0.00000
 Fermi energy:         2.5935032847

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1874      1.00000
      2     -10.0070      1.00000
      3      -7.9684      1.00000
      4      -5.2699      1.00000
      5      -1.8821      1.00000
      6       2.1156      1.00188
      7       4.5372     -0.00000
      8       6.5413     -0.00000
      9       6.7418     -0.00000
     10      10.8083      0.00000
     11      10.9088      0.00000
     12      15.6975      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3540      1.00000
      2      -9.1718      1.00000
      3      -7.1256      1.00000
      4      -4.4219      1.00000
      5      -1.0547      1.00000
      6       2.8805     -0.03037
      7       5.2280     -0.00000
      8       7.2032     -0.00000
      9       7.3808     -0.00000
     10       9.2322      0.00000
     11      10.0484      0.00000
     12      11.4083      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3540      1.00000
      2      -9.1718      1.00000
      3      -7.1256      1.00000
      4      -4.4219      1.00000
      5      -1.0547      1.00000
      6       2.8805     -0.03037
      7       5.2280     -0.00000
      8       7.2032     -0.00000
      9       7.3808     -0.00000
     10       9.2322      0.00000
     11      10.0484      0.00000
     12      11.4083      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3540      1.00000
      2      -9.1718      1.00000
      3      -7.1256      1.00000
      4      -4.4219      1.00000
      5      -1.0547      1.00000
      6       2.8805     -0.03037
      7       5.2280     -0.00000
      8       7.2032     -0.00000
      9       7.3808     -0.00000
     10       9.2322      0.00000
     11      10.0484      0.00000
     12      11.4083      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8500      1.00000
      2      -6.6579      1.00000
      3      -4.5856      1.00000
      4      -1.9029      1.00000
      5       1.2505      1.00000
      6       2.2787      1.02440
      7       3.4596     -0.00000
      8       5.2174     -0.00000
      9       5.4195     -0.00000
     10       7.3671     -0.00000
     11       7.7899     -0.00000
     12       9.2872      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8500      1.00000
      2      -6.6579      1.00000
      3      -4.5856      1.00000
      4      -1.9030      1.00000
      5       1.2505      1.00000
      6       2.2787      1.02440
      7       3.4596     -0.00000
      8       5.2174     -0.00000
      9       5.4195     -0.00000
     10       7.3671     -0.00000
     11       7.7899     -0.00000
     12       9.2834      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8500      1.00000
      2      -6.6579      1.00000
      3      -4.5856      1.00000
      4      -1.9030      1.00000
      5       1.2505      1.00000
      6       2.2787      1.02440
      7       3.4596     -0.00000
      8       5.2174     -0.00000
      9       5.4195     -0.00000
     10       7.3671     -0.00000
     11       7.7899     -0.00000
     12       9.2845      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6904      1.00000
      2      -3.6479      1.00000
      3      -2.5025      1.00000
      4      -2.4611      1.00000
      5      -0.7136      1.00000
      6       0.1420      1.00000
      7       2.2903      1.02702
      8       2.6439      0.29324
      9       5.2803     -0.00000
     10       5.6701     -0.00000
     11       8.3771      0.00000
     12       9.0205      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6904      1.00000
      2      -3.6479      1.00000
      3      -2.5025      1.00000
      4      -2.4611      1.00000
      5      -0.7136      1.00000
      6       0.1420      1.00000
      7       2.2903      1.02702
      8       2.6439      0.29328
      9       5.2803     -0.00000
     10       5.6701     -0.00000
     11       8.3771      0.00000
     12       9.0205      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6904      1.00000
      2      -3.6479      1.00000
      3      -2.5025      1.00000
      4      -2.4611      1.00000
      5      -0.7136      1.00000
      6       0.1420      1.00000
      7       2.2903      1.02702
      8       2.6439      0.29330
      9       5.2803     -0.00000
     10       5.6701     -0.00000
     11       8.3771      0.00000
     12       9.0204      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6847      1.00000
      2      -7.4977      1.00000
      3      -5.4330      1.00000
      4      -2.7315      1.00000
      5       0.5872      1.00000
      6       4.2214     -0.00000
      7       5.8505     -0.00000
      8       6.3123     -0.00000
      9       6.8857     -0.00000
     10       7.1761     -0.00000
     11       7.2941     -0.00000
     12       8.7123      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6847      1.00000
      2      -7.4977      1.00000
      3      -5.4331      1.00000
      4      -2.7315      1.00000
      5       0.5872      1.00000
      6       4.2214     -0.00000
      7       5.8505     -0.00000
      8       6.3123     -0.00000
      9       6.8857     -0.00000
     10       7.1761     -0.00000
     11       7.2941     -0.00000
     12       8.7123      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6847      1.00000
      2      -7.4977      1.00000
      3      -5.4330      1.00000
      4      -2.7315      1.00000
      5       0.5872      1.00000
      6       4.2214     -0.00000
      7       5.8505     -0.00000
      8       6.3123     -0.00000
      9       6.8857     -0.00000
     10       7.1761     -0.00000
     11       7.2941     -0.00000
     12       8.7123      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3310      1.00000
      2      -4.1386      1.00000
      3      -2.0659      1.00000
      4      -0.3915      1.00000
      5       0.3546      1.00000
      6       1.2863      1.00000
      7       3.0330     -0.00398
      8       3.8433     -0.00000
      9       4.6073     -0.00000
     10       5.3861     -0.00000
     11       6.1459     -0.00000
     12       7.5085     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3310      1.00000
      2      -4.1386      1.00000
      3      -2.0659      1.00000
      4      -0.3915      1.00000
      5       0.3546      1.00000
      6       1.2863      1.00000
      7       3.0330     -0.00398
      8       3.8433     -0.00000
      9       4.6073     -0.00000
     10       5.3861     -0.00000
     11       6.1458     -0.00000
     12       7.5098     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3310      1.00000
      2      -4.1386      1.00000
      3      -2.0659      1.00000
      4      -0.3915      1.00000
      5       0.3546      1.00000
      6       1.2863      1.00000
      7       3.0330     -0.00398
      8       3.8433     -0.00000
      9       4.6073     -0.00000
     10       5.3861     -0.00000
     11       6.1458     -0.00000
     12       7.5100     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3310      1.00000
      2      -4.1386      1.00000
      3      -2.0659      1.00000
      4      -0.3915      1.00000
      5       0.3546      1.00000
      6       1.2863      1.00000
      7       3.0330     -0.00398
      8       3.8433     -0.00000
      9       4.6073     -0.00000
     10       5.3861     -0.00000
     11       6.1458     -0.00000
     12       7.5100     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3310      1.00000
      2      -4.1386      1.00000
      3      -2.0659      1.00000
      4      -0.3915      1.00000
      5       0.3546      1.00000
      6       1.2863      1.00000
      7       3.0330     -0.00398
      8       3.8433     -0.00000
      9       4.6073     -0.00000
     10       5.3861     -0.00000
     11       6.1458     -0.00000
     12       7.5098     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3310      1.00000
      2      -4.1386      1.00000
      3      -2.0659      1.00000
      4      -0.3915      1.00000
      5       0.3546      1.00000
      6       1.2863      1.00000
      7       3.0330     -0.00398
      8       3.8433     -0.00000
      9       4.6073     -0.00000
     10       5.3861     -0.00000
     11       6.1458     -0.00000
     12       7.5156     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1769      1.00000
      2      -1.0922      1.00000
      3      -1.0918      1.00000
      4      -0.0517      1.00000
      5      -0.0509      1.00000
      6      -0.0069      1.00000
      7       1.7347      1.00000
      8       1.7349      1.00000
      9       3.2478     -0.00002
     10       4.8627     -0.00000
     11       5.1355     -0.00000
     12       5.1382     -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
  8.089  13.809   0.000  -0.002  -0.000  -0.000  -0.005  -0.000
 13.809  23.569   0.000  -0.003  -0.000  -0.000  -0.008  -0.000
  0.000   0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879   0.000  -0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.774  -0.000   0.000
 -0.005  -0.008  -0.000   5.470   0.000  -0.000  15.782   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.088  13.808  -0.000  -0.002   0.000  -0.000  -0.005   0.000
 13.808  23.566  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 -0.000  -0.000   1.878   0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003   0.000   1.879  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.773  -0.000   0.000
 -0.005  -0.009  -0.000   5.469  -0.000  -0.000  15.780  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.773
 total augmentation occupancy for first ion, spin component:           1
115.683 -61.783  -0.000  -0.283   0.000   0.000   0.011  -0.000
-61.783  32.998   0.000   0.142  -0.000  -0.000  -0.004   0.000
 -0.000   0.000   2.065  -0.000  -0.000  -0.320   0.000   0.000
 -0.283   0.142  -0.000   1.666  -0.000   0.000  -0.255   0.000
  0.000  -0.000  -0.000  -0.000   2.065   0.000   0.000  -0.320
  0.000  -0.000  -0.320   0.000   0.000   0.050  -0.000  -0.000
  0.011  -0.004   0.000  -0.255   0.000  -0.000   0.039  -0.000
 -0.000   0.000   0.000   0.000  -0.320  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.046   0.019  -0.000   0.141   0.000   0.000  -0.021  -0.000
  0.019  -0.007   0.000  -0.074  -0.000  -0.000   0.011   0.000
 -0.000   0.000   0.015  -0.000   0.000  -0.002   0.000  -0.000
  0.141  -0.074  -0.000   0.165  -0.000   0.000  -0.024   0.000
  0.000  -0.000   0.000  -0.000   0.015   0.000   0.000  -0.002
  0.000  -0.000  -0.002   0.000   0.000   0.000  -0.000   0.000
 -0.021   0.011   0.000  -0.024   0.000  -0.000   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.002   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.7422: real time     17.8684
    FORNL :  cpu time      0.3052: real time      0.3091
    FORCOR:  cpu time      1.8755: real time      1.8860
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.171E-05 0.120E-05 0.152E+03   0.456E-13 0.311E-13 -.152E+03   -.158E-05 -.143E-05 -.817E+00
   -.320E-05 0.312E-05 0.491E+02   -.123E-12 -.761E-13 -.501E+02   0.437E-05 -.568E-05 0.103E+01
   -.538E-06 -.763E-06 -.491E+02   0.120E-12 0.801E-13 0.501E+02   0.201E-05 -.293E-05 -.104E+01
   0.322E-05 -.379E-06 -.152E+03   -.419E-13 -.303E-13 0.152E+03   -.331E-05 0.142E-06 0.809E+00
 -----------------------------------------------------------------------------------------------
   0.155E-05 0.370E-05 0.728E-02   0.721E-15 0.484E-14 0.284E-13   0.148E-05 -.990E-05 -.203E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001      0.000001     -0.046848
      1.42873      0.82488      2.35945        -0.000000     -0.000001     -0.016923
      2.85746      1.64976      4.76354         0.000002     -0.000002      0.013419
      0.00000      0.00000      7.12373        -0.000001      0.000001      0.050351
 -----------------------------------------------------------------------------------
    total drift:                                0.000003     -0.000007     -0.013988


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08905604 eV

  energy  without entropy=      -11.09690311  energy(sigma->0) =      -11.09167173
 
 d Force = 0.1192979E-02[ 0.405E-03, 0.198E-02]  d Energy = 0.1256634E-02-0.637E-04
 d Force = 0.1454359E+01[ 0.145E+01, 0.146E+01]  d Ewald  = 0.1454362E+01-0.339E-05


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


    POTLOK:  cpu time      1.8663: real time      1.8769


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.145E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   8.1288
 eigenvalue spectrum of G is  8.1288


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


    WAVPRE:  cpu time      1.0957: real time      1.1618
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0165: real time      0.0166
    POTLOK:  cpu time      1.8757: real time      1.8866
    EDDIAG:  cpu time     21.5870: real time     21.7617
    CHARGE:  cpu time      0.0883: real time      0.0891
 writing wavefunctions
     LOOP+:  cpu time    399.0468: real time    402.3603


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


    POTLOK:  cpu time      0.6439: real time      0.6491
    SETDIJ:  cpu time      1.2259: real time      1.2313
    TRIAL :  cpu time     21.6391: real time     21.8112
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0890: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.6006: real time     23.7851

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1648427E-02  (-0.5743051E-03)
 number of electron      12.0000000 magnetization       0.2289285
 augmentation part       -0.0034763 magnetization       0.0002427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       255.06506621
  -Hartree energ DENC   =      -486.22608301
  -exchange      EXHF   =        26.36901856
  -V(xc)+E(xc)   XCENC  =       -66.95143914
  PAW double counting   =     83049.11931137   -82968.35232604
  entropy T*S    EENTRO =         0.00781841
  eigenvalues    EBANDS =       -35.02820477
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08740218 eV

  energy without entropy =      -11.09522060  energy(sigma->0) =      -11.09000832
  exchange ACFDT corr.  =         0.00303413  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6429: real time      0.6484
    SETDIJ:  cpu time      1.2217: real time      1.2271
    TRIAL :  cpu time     21.6955: real time     21.8687
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0889: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     23.6505: real time     23.8356

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4796912E-03  (-0.5273432E-03)
 number of electron      12.0000000 magnetization       0.2289734
 augmentation part       -0.0034693 magnetization       0.0002428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       255.06506621
  -Hartree energ DENC   =      -486.27286660
  -exchange      EXHF   =        26.36942592
  -V(xc)+E(xc)   XCENC  =       -66.95129683
  PAW double counting   =     83054.81144186   -82974.04447783
  entropy T*S    EENTRO =         0.00781534
  eigenvalues    EBANDS =       -34.98242618
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08788187 eV

  energy without entropy =      -11.09569721  energy(sigma->0) =      -11.09048699
  exchange ACFDT corr.  =         0.00303331  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6424: real time      0.6476
    SETDIJ:  cpu time      1.2207: real time      1.2259
    TRIAL :  cpu time     21.6549: real time     21.8268
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.6085: real time     23.7919

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4358344E-03  (-0.3437100E-03)
 number of electron      12.0000000 magnetization       0.2289923
 augmentation part       -0.0034609 magnetization       0.0002425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       255.06506621
  -Hartree energ DENC   =      -486.31447560
  -exchange      EXHF   =        26.36982527
  -V(xc)+E(xc)   XCENC  =       -66.95115560
  PAW double counting   =     83063.83808692   -82983.07111427
  entropy T*S    EENTRO =         0.00781459
  eigenvalues    EBANDS =       -34.94179913
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08831771 eV

  energy without entropy =      -11.09613230  energy(sigma->0) =      -11.09092257
  exchange ACFDT corr.  =         0.00303244  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6437: real time      0.6488
    SETDIJ:  cpu time      1.2237: real time      1.2290
    TRIAL :  cpu time     21.6430: real time     21.8152
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.6009: real time     23.7845

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2690567E-03  (-0.1838650E-03)
 number of electron      12.0000000 magnetization       0.2289872
 augmentation part       -0.0034515 magnetization       0.0002423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       255.06506621
  -Hartree energ DENC   =      -486.33010742
  -exchange      EXHF   =        26.37002883
  -V(xc)+E(xc)   XCENC  =       -66.95108143
  PAW double counting   =     83075.45310795   -82994.68616951
  entropy T*S    EENTRO =         0.00781626
  eigenvalues    EBANDS =       -34.92667914
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08858676 eV

  energy without entropy =      -11.09640302  energy(sigma->0) =      -11.09119218
  exchange ACFDT corr.  =         0.00303237  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6483
    SETDIJ:  cpu time      1.2192: real time      1.2245
    TRIAL :  cpu time     21.6541: real time     21.8252
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0890: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.6065: real time     23.7894

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1458743E-03  (-0.9994898E-04)
 number of electron      12.0000000 magnetization       0.2289729
 augmentation part       -0.0034419 magnetization       0.0002421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       255.06506621
  -Hartree energ DENC   =      -486.32542446
  -exchange      EXHF   =        26.37003535
  -V(xc)+E(xc)   XCENC  =       -66.95107556
  PAW double counting   =     83088.56023739   -83007.79328317
  entropy T*S    EENTRO =         0.00781845
  eigenvalues    EBANDS =       -34.93153781
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08873264 eV

  energy without entropy =      -11.09655109  energy(sigma->0) =      -11.09133879
  exchange ACFDT corr.  =         0.00303317  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6430: real time      0.6482
    SETDIJ:  cpu time      1.2232: real time      1.2285
    TRIAL :  cpu time     21.6931: real time     21.8661
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.6498: real time     23.8343

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7663829E-04  (-0.5076486E-04)
 number of electron      12.0000000 magnetization       0.2289612
 augmentation part       -0.0034329 magnetization       0.0002419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       255.06506621
  -Hartree energ DENC   =      -486.31503102
  -exchange      EXHF   =        26.36993798
  -V(xc)+E(xc)   XCENC  =       -66.95110711
  PAW double counting   =     83102.27944607   -83021.51245855
  entropy T*S    EENTRO =         0.00781983
  eigenvalues    EBANDS =       -34.94191446
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08880928 eV

  energy without entropy =      -11.09662911  energy(sigma->0) =      -11.09141589
  exchange ACFDT corr.  =         0.00303407  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6484
    SETDIJ:  cpu time      1.2214: real time      1.2269
    TRIAL :  cpu time     21.6618: real time     21.8326
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0889: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     23.6167: real time     23.7993

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3985550E-04  (-0.2879087E-04)
 number of electron      12.0000000 magnetization       0.2289543
 augmentation part       -0.0034254 magnetization       0.0002420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       255.06506621
  -Hartree energ DENC   =      -486.30858483
  -exchange      EXHF   =        26.36983704
  -V(xc)+E(xc)   XCENC  =       -66.95114177
  PAW double counting   =     83116.12160853   -83035.35463503
  entropy T*S    EENTRO =         0.00782062
  eigenvalues    EBANDS =       -34.94825227
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08884913 eV

  energy without entropy =      -11.09666975  energy(sigma->0) =      -11.09145600
  exchange ACFDT corr.  =         0.00303459  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6478
    SETDIJ:  cpu time      1.2192: real time      1.2243
    TRIAL :  cpu time     21.6831: real time     21.8519
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0884: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.6347: real time     23.8152

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2277925E-04  (-0.1713691E-04)
 number of electron      12.0000000 magnetization       0.2289504
 augmentation part       -0.0034195 magnetization       0.0002422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       255.06506621
  -Hartree energ DENC   =      -486.30726636
  -exchange      EXHF   =        26.36978383
  -V(xc)+E(xc)   XCENC  =       -66.95116096
  PAW double counting   =     83128.80449739   -83048.03753584
  entropy T*S    EENTRO =         0.00782136
  eigenvalues    EBANDS =       -34.94950995
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08887191 eV

  energy without entropy =      -11.09669327  energy(sigma->0) =      -11.09147903
  exchange ACFDT corr.  =         0.00303488  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6485
    SETDIJ:  cpu time      1.2211: real time      1.2266
    TRIAL :  cpu time     21.6745: real time     21.8474
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0896: real time      0.0905
    --------------------------------------------
      LOOP:  cpu time     23.6303: real time     23.8143

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1416384E-04  (-0.1043802E-04)
 number of electron      12.0000000 magnetization       0.2289484
 augmentation part       -0.0034148 magnetization       0.0002423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       255.06506621
  -Hartree energ DENC   =      -486.30796455
  -exchange      EXHF   =        26.36977486
  -V(xc)+E(xc)   XCENC  =       -66.95116578
  PAW double counting   =     83139.87672062   -83059.10977050
  entropy T*S    EENTRO =         0.00782209
  eigenvalues    EBANDS =       -34.94880145
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08888607 eV

  energy without entropy =      -11.09670816  energy(sigma->0) =      -11.09149344
  exchange ACFDT corr.  =         0.00303520  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6483
    SETDIJ:  cpu time      1.2207: real time      1.2265
    TRIAL :  cpu time     21.6470: real time     21.8205
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.5347: real time     21.7056
    CHARGE:  cpu time      0.0887: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     45.1357: real time     45.4920

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8413030E-05  (-0.5641453E-05)
 number of electron      12.0000000 magnetization       0.2289481
 augmentation part       -0.0034109 magnetization       0.0002423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       255.06506621
  -Hartree energ DENC   =      -486.30848197
  -exchange      EXHF   =        26.36979955
  -V(xc)+E(xc)   XCENC  =       -66.95116343
  PAW double counting   =     83149.32759134   -83068.56065587
  entropy T*S    EENTRO =         0.00782261
  eigenvalues    EBANDS =       -34.94829202
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08889449 eV

  energy without entropy =      -11.09671710  energy(sigma->0) =      -11.09150202
  exchange ACFDT corr.  =         0.00303555  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9818


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5843       2 -70.3344       3 -70.3379       4 -70.5957
 
 
 
 E-fermi :   2.5940     XC(G=0):  -4.8038     alpha+bet : -8.1680

 Fermi energy:         2.5939662444

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2812      1.00000
      2     -10.1160      1.00000
      3      -8.0955      1.00000
      4      -5.4963      1.00000
      5      -2.1150      1.00000
      6       1.4294      1.00000
      7       4.4292     -0.00000
      8       6.4735     -0.00000
      9       6.6043     -0.00000
     10      10.7056      0.00000
     11      10.8310      0.00000
     12      15.6505      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4449      1.00000
      2      -9.2760      1.00000
      3      -7.2428      1.00000
      4      -4.6310      1.00000
      5      -1.2541      1.00000
      6       2.2945      1.02776
      7       5.1407     -0.00000
      8       7.1494     -0.00000
      9       7.2647     -0.00000
     10       9.1800      0.00000
     11       9.9933      0.00000
     12      11.3298      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4449      1.00000
      2      -9.2760      1.00000
      3      -7.2428      1.00000
      4      -4.6310      1.00000
      5      -1.2541      1.00000
      6       2.2945      1.02776
      7       5.1407     -0.00000
      8       7.1494     -0.00000
      9       7.2647     -0.00000
     10       9.1800      0.00000
     11       9.9933      0.00000
     12      11.3298      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4449      1.00000
      2      -9.2760      1.00000
      3      -7.2428      1.00000
      4      -4.6310      1.00000
      5      -1.2541      1.00000
      6       2.2945      1.02776
      7       5.1407     -0.00000
      8       7.1494     -0.00000
      9       7.2647     -0.00000
     10       9.1800      0.00000
     11       9.9933      0.00000
     12      11.3298      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.9332      1.00000
      2      -6.7511      1.00000
      3      -4.6820      1.00000
      4      -2.0783      1.00000
      5       1.1495      1.00000
      6       2.1762      1.00592
      7       3.3862     -0.00000
      8       4.9077     -0.00000
      9       5.3482     -0.00000
     10       7.3306     -0.00000
     11       7.6850     -0.00000
     12       9.2633      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9332      1.00000
      2      -6.7511      1.00000
      3      -4.6820      1.00000
      4      -2.0783      1.00000
      5       1.1495      1.00000
      6       2.1762      1.00592
      7       3.3862     -0.00000
      8       4.9077     -0.00000
      9       5.3482     -0.00000
     10       7.3306     -0.00000
     11       7.6850     -0.00000
     12       9.2622      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9332      1.00000
      2      -6.7511      1.00000
      3      -4.6820      1.00000
      4      -2.0783      1.00000
      5       1.1495      1.00000
      6       2.1762      1.00592
      7       3.3862     -0.00000
      8       4.9077     -0.00000
      9       5.3482     -0.00000
     10       7.3306     -0.00000
     11       7.6850     -0.00000
     12       9.2643      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7516      1.00000
      2      -3.7319      1.00000
      3      -2.5699      1.00000
      4      -2.5560      1.00000
      5      -0.7872      1.00000
      6       0.0732      1.00000
      7       2.1917      1.00770
      8       2.4139      1.01148
      9       5.1952     -0.00000
     10       5.5730     -0.00000
     11       8.1929      0.00000
     12       8.8305      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7516      1.00000
      2      -3.7319      1.00000
      3      -2.5699      1.00000
      4      -2.5560      1.00000
      5      -0.7872      1.00000
      6       0.0732      1.00000
      7       2.1917      1.00770
      8       2.4139      1.01148
      9       5.1952     -0.00000
     10       5.5730     -0.00000
     11       8.1929      0.00000
     12       8.8305      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7516      1.00000
      2      -3.7319      1.00000
      3      -2.5699      1.00000
      4      -2.5560      1.00000
      5      -0.7872      1.00000
      6       0.0732      1.00000
      7       2.1917      1.00770
      8       2.4139      1.01148
      9       5.1952     -0.00000
     10       5.5730     -0.00000
     11       8.1929      0.00000
     12       8.8305      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7701      1.00000
      2      -7.5936      1.00000
      3      -5.5340      1.00000
      4      -2.9119      1.00000
      5       0.4457      1.00000
      6       3.8284     -0.00000
      7       5.7818     -0.00000
      8       6.2508     -0.00000
      9       6.8490     -0.00000
     10       7.1215     -0.00000
     11       7.2288     -0.00000
     12       8.6790      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7701      1.00000
      2      -7.5936      1.00000
      3      -5.5340      1.00000
      4      -2.9119      1.00000
      5       0.4457      1.00000
      6       3.8284     -0.00000
      7       5.7818     -0.00000
      8       6.2508     -0.00000
      9       6.8490     -0.00000
     10       7.1215     -0.00000
     11       7.2288     -0.00000
     12       8.6790      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7701      1.00000
      2      -7.5936      1.00000
      3      -5.5340      1.00000
      4      -2.9119      1.00000
      5       0.4457      1.00000
      6       3.8284     -0.00000
      7       5.7818     -0.00000
      8       6.2508     -0.00000
      9       6.8490     -0.00000
     10       7.1215     -0.00000
     11       7.2288     -0.00000
     12       8.6790      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.4072      1.00000
      2      -4.2219      1.00000
      3      -2.1483      1.00000
      4      -0.4731      1.00000
      5       0.2732      1.00000
      6       1.1699      1.00000
      7       2.9702     -0.01152
      8       3.7628     -0.00000
      9       4.5090     -0.00000
     10       5.3055     -0.00000
     11       6.0452     -0.00000
     12       7.2877     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4072      1.00000
      2      -4.2219      1.00000
      3      -2.1483      1.00000
      4      -0.4731      1.00000
      5       0.2732      1.00000
      6       1.1699      1.00000
      7       2.9702     -0.01152
      8       3.7628     -0.00000
      9       4.5090     -0.00000
     10       5.3055     -0.00000
     11       6.0452     -0.00000
     12       7.2877     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.4072      1.00000
      2      -4.2219      1.00000
      3      -2.1483      1.00000
      4      -0.4731      1.00000
      5       0.2732      1.00000
      6       1.1699      1.00000
      7       2.9702     -0.01152
      8       3.7628     -0.00000
      9       4.5090     -0.00000
     10       5.3055     -0.00000
     11       6.0452     -0.00000
     12       7.2876     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.4072      1.00000
      2      -4.2219      1.00000
      3      -2.1483      1.00000
      4      -0.4731      1.00000
      5       0.2732      1.00000
      6       1.1699      1.00000
      7       2.9702     -0.01152
      8       3.7628     -0.00000
      9       4.5090     -0.00000
     10       5.3055     -0.00000
     11       6.0452     -0.00000
     12       7.2877     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4072      1.00000
      2      -4.2219      1.00000
      3      -2.1483      1.00000
      4      -0.4731      1.00000
      5       0.2732      1.00000
      6       1.1699      1.00000
      7       2.9702     -0.01152
      8       3.7628     -0.00000
      9       4.5090     -0.00000
     10       5.3055     -0.00000
     11       6.0452     -0.00000
     12       7.2876     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.4072      1.00000
      2      -4.2219      1.00000
      3      -2.1483      1.00000
      4      -0.4731      1.00000
      5       0.2732      1.00000
      6       1.1699      1.00000
      7       2.9702     -0.01152
      8       3.7628     -0.00000
      9       4.5090     -0.00000
     10       5.3055     -0.00000
     11       6.0452     -0.00000
     12       7.2877     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.2242      1.00000
      2      -1.1723      1.00000
      3      -1.1707      1.00000
      4      -0.1416      1.00000
      5      -0.1305      1.00000
      6      -0.0523      1.00000
      7       1.6853      1.00000
      8       1.6915      1.00000
      9       3.1714     -0.00017
     10       4.7633     -0.00000
     11       5.0073     -0.00000
     12       5.0160     -0.00000
 Fermi energy:         2.5939662444

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1887      1.00000
      2     -10.0103      1.00000
      3      -7.9676      1.00000
      4      -5.2695      1.00000
      5      -1.8820      1.00000
      6       2.1161      1.00187
      7       4.5388     -0.00000
      8       6.5415     -0.00000
      9       6.7439     -0.00000
     10      10.8090      0.00000
     11      10.9099      0.00000
     12      15.6948      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3554      1.00000
      2      -9.1752      1.00000
      3      -7.1248      1.00000
      4      -4.4214      1.00000
      5      -1.0547      1.00000
      6       2.8810     -0.03043
      7       5.2295     -0.00000
      8       7.2035     -0.00000
      9       7.3826     -0.00000
     10       9.2313      0.00000
     11      10.0454      0.00000
     12      11.4081      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3554      1.00000
      2      -9.1752      1.00000
      3      -7.1248      1.00000
      4      -4.4214      1.00000
      5      -1.0547      1.00000
      6       2.8810     -0.03043
      7       5.2295     -0.00000
      8       7.2035     -0.00000
      9       7.3826     -0.00000
     10       9.2313      0.00000
     11      10.0454      0.00000
     12      11.4081      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3554      1.00000
      2      -9.1752      1.00000
      3      -7.1248      1.00000
      4      -4.4214      1.00000
      5      -1.0547      1.00000
      6       2.8810     -0.03043
      7       5.2295     -0.00000
      8       7.2035     -0.00000
      9       7.3826     -0.00000
     10       9.2313      0.00000
     11      10.0454      0.00000
     12      11.4081      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8513      1.00000
      2      -6.6613      1.00000
      3      -4.5848      1.00000
      4      -1.9025      1.00000
      5       1.2502      1.00000
      6       2.2778      1.02393
      7       3.4563     -0.00000
      8       5.2179     -0.00000
      9       5.4202     -0.00000
     10       7.3686     -0.00000
     11       7.7904     -0.00000
     12       9.2852      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8513      1.00000
      2      -6.6613      1.00000
      3      -4.5848      1.00000
      4      -1.9025      1.00000
      5       1.2502      1.00000
      6       2.2778      1.02393
      7       3.4563     -0.00000
      8       5.2179     -0.00000
      9       5.4202     -0.00000
     10       7.3686     -0.00000
     11       7.7904     -0.00000
     12       9.2835      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8513      1.00000
      2      -6.6613      1.00000
      3      -4.5848      1.00000
      4      -1.9025      1.00000
      5       1.2502      1.00000
      6       2.2778      1.02393
      7       3.4563     -0.00000
      8       5.2179     -0.00000
      9       5.4202     -0.00000
     10       7.3686     -0.00000
     11       7.7904     -0.00000
     12       9.2843      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6920      1.00000
      2      -3.6489      1.00000
      3      -2.5062      1.00000
      4      -2.4642      1.00000
      5      -0.7130      1.00000
      6       0.1431      1.00000
      7       2.2907      1.02691
      8       2.6443      0.29447
      9       5.2802     -0.00000
     10       5.6703     -0.00000
     11       8.3779      0.00000
     12       9.0204      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6920      1.00000
      2      -3.6489      1.00000
      3      -2.5062      1.00000
      4      -2.4642      1.00000
      5      -0.7130      1.00000
      6       0.1431      1.00000
      7       2.2907      1.02691
      8       2.6443      0.29449
      9       5.2802     -0.00000
     10       5.6703     -0.00000
     11       8.3779      0.00000
     12       9.0204      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6920      1.00000
      2      -3.6489      1.00000
      3      -2.5062      1.00000
      4      -2.4642      1.00000
      5      -0.7130      1.00000
      6       0.1431      1.00000
      7       2.2907      1.02691
      8       2.6443      0.29450
      9       5.2802     -0.00000
     10       5.6703     -0.00000
     11       8.3779      0.00000
     12       9.0203      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6861      1.00000
      2      -7.5011      1.00000
      3      -5.4323      1.00000
      4      -2.7310      1.00000
      5       0.5872      1.00000
      6       4.2218     -0.00000
      7       5.8494     -0.00000
      8       6.3114     -0.00000
      9       6.8869     -0.00000
     10       7.1729     -0.00000
     11       7.2912     -0.00000
     12       8.7097      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6861      1.00000
      2      -7.5011      1.00000
      3      -5.4323      1.00000
      4      -2.7310      1.00000
      5       0.5872      1.00000
      6       4.2218     -0.00000
      7       5.8494     -0.00000
      8       6.3114     -0.00000
      9       6.8869     -0.00000
     10       7.1729     -0.00000
     11       7.2912     -0.00000
     12       8.7097      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6861      1.00000
      2      -7.5011      1.00000
      3      -5.4323      1.00000
      4      -2.7310      1.00000
      5       0.5872      1.00000
      6       4.2218     -0.00000
      7       5.8494     -0.00000
      8       6.3114     -0.00000
      9       6.8869     -0.00000
     10       7.1729     -0.00000
     11       7.2912     -0.00000
     12       8.7097      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3323      1.00000
      2      -4.1420      1.00000
      3      -2.0652      1.00000
      4      -0.3926      1.00000
      5       0.3533      1.00000
      6       1.2847      1.00000
      7       3.0335     -0.00401
      8       3.8432     -0.00000
      9       4.6064     -0.00000
     10       5.3849     -0.00000
     11       6.1444     -0.00000
     12       7.5031     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3323      1.00000
      2      -4.1420      1.00000
      3      -2.0652      1.00000
      4      -0.3926      1.00000
      5       0.3533      1.00000
      6       1.2847      1.00000
      7       3.0335     -0.00401
      8       3.8432     -0.00000
      9       4.6064     -0.00000
     10       5.3849     -0.00000
     11       6.1444     -0.00000
     12       7.5041     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3323      1.00000
      2      -4.1420      1.00000
      3      -2.0652      1.00000
      4      -0.3926      1.00000
      5       0.3533      1.00000
      6       1.2847      1.00000
      7       3.0335     -0.00401
      8       3.8432     -0.00000
      9       4.6064     -0.00000
     10       5.3849     -0.00000
     11       6.1444     -0.00000
     12       7.5043     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3323      1.00000
      2      -4.1420      1.00000
      3      -2.0652      1.00000
      4      -0.3926      1.00000
      5       0.3533      1.00000
      6       1.2847      1.00000
      7       3.0335     -0.00401
      8       3.8432     -0.00000
      9       4.6064     -0.00000
     10       5.3849     -0.00000
     11       6.1444     -0.00000
     12       7.5043     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3323      1.00000
      2      -4.1420      1.00000
      3      -2.0652      1.00000
      4      -0.3926      1.00000
      5       0.3533      1.00000
      6       1.2847      1.00000
      7       3.0335     -0.00401
      8       3.8432     -0.00000
      9       4.6064     -0.00000
     10       5.3849     -0.00000
     11       6.1444     -0.00000
     12       7.5041     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3323      1.00000
      2      -4.1420      1.00000
      3      -2.0652      1.00000
      4      -0.3926      1.00000
      5       0.3533      1.00000
      6       1.2847      1.00000
      7       3.0335     -0.00401
      8       3.8432     -0.00000
      9       4.6064     -0.00000
     10       5.3849     -0.00000
     11       6.1444     -0.00000
     12       7.5086     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1790      1.00000
      2      -1.0936      1.00000
      3      -1.0923      1.00000
      4      -0.0592      1.00000
      5      -0.0496      1.00000
      6      -0.0109      1.00000
      7       1.7332      1.00000
      8       1.7380      1.00000
      9       3.2489     -0.00002
     10       4.8633     -0.00000
     11       5.1315     -0.00000
     12       5.1429     -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
  8.089  13.809  -0.000  -0.002   0.000  -0.000  -0.005   0.000
 13.809  23.569  -0.000  -0.003   0.000  -0.000  -0.008   0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.008  -0.000   5.470  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.088  13.808  -0.000  -0.002  -0.000  -0.000  -0.005   0.000
 13.808  23.566  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 -0.000  -0.000   1.878   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.879  -0.000   0.000   5.469  -0.000
 -0.000   0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.773   0.000   0.000
 -0.005  -0.009   0.000   5.469  -0.000   0.000  15.780  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.773
 total augmentation occupancy for first ion, spin component:           1
115.807 -61.853  -0.000  -0.267  -0.000   0.000   0.008  -0.000
-61.853  33.036   0.000   0.133   0.000  -0.000  -0.003   0.000
 -0.000   0.000   2.066   0.000  -0.000  -0.321   0.000   0.000
 -0.267   0.133   0.000   1.672   0.000  -0.000  -0.256  -0.000
 -0.000   0.000  -0.000   0.000   2.066   0.000  -0.000  -0.321
  0.000  -0.000  -0.321  -0.000   0.000   0.050  -0.000  -0.000
  0.008  -0.003   0.000  -0.256  -0.000  -0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.321  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.049   0.020  -0.000   0.140   0.000   0.000  -0.021  -0.000
  0.020  -0.008   0.000  -0.074  -0.000  -0.000   0.011   0.000
 -0.000   0.000   0.015   0.000  -0.000  -0.002  -0.000   0.000
  0.140  -0.074   0.000   0.165  -0.000  -0.000  -0.024   0.000
  0.000  -0.000  -0.000  -0.000   0.015   0.000  -0.000  -0.002
  0.000  -0.000  -0.002  -0.000   0.000   0.000   0.000  -0.000
 -0.021   0.011  -0.000  -0.024  -0.000   0.000   0.003   0.000
 -0.000   0.000   0.000   0.000  -0.002  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.7179: real time     17.8432
    FORNL :  cpu time      0.3076: real time      0.3115
    FORCOR:  cpu time      1.8761: real time      1.8867
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.326E-05 0.272E-05 0.153E+03   0.463E-13 0.315E-13 -.152E+03   0.348E-05 -.285E-05 -.850E+00
   -.526E-05 0.346E-05 0.489E+02   -.125E-12 -.734E-13 -.499E+02   0.702E-05 -.594E-05 0.107E+01
   -.821E-06 -.118E-05 -.492E+02   0.121E-12 0.717E-13 0.502E+02   0.182E-05 0.573E-07 -.101E+01
   -.842E-06 0.292E-06 -.152E+03   -.415E-13 -.250E-13 0.151E+03   0.113E-05 -.797E-06 0.790E+00
 -----------------------------------------------------------------------------------------------
   -.112E-04 0.564E-05 0.537E-02   0.721E-15 0.484E-14 0.284E-13   0.134E-04 -.953E-05 -.577E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001      0.000001     -0.071469
      1.42873      0.82488      2.35194         0.000000     -0.000002      0.008514
      2.85746      1.64976      4.75692         0.000001      0.000000      0.026739
      0.00000      0.00000      7.12245        -0.000000      0.000001      0.036216
 -----------------------------------------------------------------------------------
    total drift:                                0.000003     -0.000004      0.005565


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08889449 eV

  energy  without entropy=      -11.09671710  energy(sigma->0) =      -11.09150202
 
 d Force =-0.1566657E-03[-0.287E-03,-0.262E-04]  d Energy =-0.1615529E-03 0.489E-05
 d Force =-0.1505081E+00[-0.152E+00,-0.149E+00]  d Ewald  =-0.1505083E+00 0.120E-06


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


    POTLOK:  cpu time      1.8615: real time      1.8721


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.101E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.2821
 eigenvalue spectrum of G is  5.2821


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


    WAVPRE:  cpu time      0.0053: real time      0.1420
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0165: real time      0.0169
    POTLOK:  cpu time      1.8640: real time      1.8745
    EDDIAG:  cpu time     21.5525: real time     21.7234
    CHARGE:  cpu time      0.0885: real time      0.0894
 writing wavefunctions
     LOOP+:  cpu time    303.2223: real time    305.8680


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


    POTLOK:  cpu time      0.6447: real time      0.6503
    SETDIJ:  cpu time      1.2325: real time      1.2378
    TRIAL :  cpu time     21.6590: real time     21.8310
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0889: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.6279: real time     23.8125

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1443531E-04  (-0.8223494E-04)
 number of electron      12.0000000 magnetization       0.2292516
 augmentation part       -0.0034239 magnetization       0.0002433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.73934245
  -Hartree energ DENC   =      -486.11383549
  -exchange      EXHF   =        26.36863918
  -V(xc)+E(xc)   XCENC  =       -66.95153681
  PAW double counting   =     83144.53500077   -83063.76794294
  entropy T*S    EENTRO =         0.00784289
  eigenvalues    EBANDS =       -34.81583759
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08890051 eV

  energy without entropy =      -11.09674340  energy(sigma->0) =      -11.09151481
  exchange ACFDT corr.  =         0.00305357  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6480
    SETDIJ:  cpu time      1.2268: real time      1.2327
    TRIAL :  cpu time     21.6683: real time     21.8401
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0890: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.6287: real time     23.8121

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4988682E-04  (-0.4343259E-04)
 number of electron      12.0000000 magnetization       0.2292092
 augmentation part       -0.0034203 magnetization       0.0002427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.73934245
  -Hartree energ DENC   =      -486.03242422
  -exchange      EXHF   =        26.36812488
  -V(xc)+E(xc)   XCENC  =       -66.95171169
  PAW double counting   =     83147.25616001   -83066.48909051
  entropy T*S    EENTRO =         0.00784547
  eigenvalues    EBANDS =       -34.89662736
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08895040 eV

  energy without entropy =      -11.09679586  energy(sigma->0) =      -11.09156555
  exchange ACFDT corr.  =         0.00305574  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6431: real time      0.6483
    SETDIJ:  cpu time      1.2308: real time      1.2361
    TRIAL :  cpu time     21.6634: real time     21.8347
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0895: real time      0.0905
    --------------------------------------------
      LOOP:  cpu time     23.6282: real time     23.8109

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3184650E-04  (-0.3007338E-04)
 number of electron      12.0000000 magnetization       0.2292100
 augmentation part       -0.0034180 magnetization       0.0002424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.73934245
  -Hartree energ DENC   =      -485.96945709
  -exchange      EXHF   =        26.36765016
  -V(xc)+E(xc)   XCENC  =       -66.95187485
  PAW double counting   =     83151.69215521   -83070.92506631
  entropy T*S    EENTRO =         0.00784271
  eigenvalues    EBANDS =       -34.95901044
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08898224 eV

  energy without entropy =      -11.09682495  energy(sigma->0) =      -11.09159648
  exchange ACFDT corr.  =         0.00305631  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6426: real time      0.6479
    SETDIJ:  cpu time      1.2331: real time      1.2384
    TRIAL :  cpu time     21.6507: real time     21.8225
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.6169: real time     23.8000

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1846373E-04  (-0.1310022E-04)
 number of electron      12.0000000 magnetization       0.2292314
 augmentation part       -0.0034170 magnetization       0.0002424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.73934245
  -Hartree energ DENC   =      -485.96271291
  -exchange      EXHF   =        26.36747250
  -V(xc)+E(xc)   XCENC  =       -66.95194365
  PAW double counting   =     83156.73737675   -83075.97030234
  entropy T*S    EENTRO =         0.00783858
  eigenvalues    EBANDS =       -34.96550937
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08900071 eV

  energy without entropy =      -11.09683928  energy(sigma->0) =      -11.09161357
  exchange ACFDT corr.  =         0.00305475  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6478
    SETDIJ:  cpu time      1.2317: real time      1.2371
    TRIAL :  cpu time     21.6510: real time     21.8227
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.5444: real time     21.7154
    CHARGE:  cpu time      0.0891: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     45.1602: real time     45.5144

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9096024E-05  (-0.6144603E-05)
 number of electron      12.0000000 magnetization       0.2292476
 augmentation part       -0.0034162 magnetization       0.0002423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.73934245
  -Hartree energ DENC   =      -485.98652118
  -exchange      EXHF   =        26.36764348
  -V(xc)+E(xc)   XCENC  =       -66.95193395
  PAW double counting   =     83161.87774356   -83081.11067240
  entropy T*S    EENTRO =         0.00783629
  eigenvalues    EBANDS =       -34.94176789
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08900980 eV

  energy without entropy =      -11.09684609  energy(sigma->0) =      -11.09162190
  exchange ACFDT corr.  =         0.00305278  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0497


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5796       2 -70.3315       3 -70.3420       4 -70.6005
 
 
 
 E-fermi :   2.5930     XC(G=0):  -4.8042     alpha+bet : -8.1680

 Fermi energy:         2.5930357323

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2794      1.00000
      2     -10.1153      1.00000
      3      -8.0951      1.00000
      4      -5.4978      1.00000
      5      -2.1154      1.00000
      6       1.4272      1.00000
      7       4.4283     -0.00000
      8       6.4733     -0.00000
      9       6.6034     -0.00000
     10      10.7045      0.00000
     11      10.8310      0.00000
     12      15.6523      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4430      1.00000
      2      -9.2753      1.00000
      3      -7.2424      1.00000
      4      -4.6325      1.00000
      5      -1.2544      1.00000
      6       2.2924      1.02770
      7       5.1399     -0.00000
      8       7.1493     -0.00000
      9       7.2639     -0.00000
     10       9.1815      0.00000
     11       9.9937      0.00000
     12      11.3287      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4430      1.00000
      2      -9.2753      1.00000
      3      -7.2424      1.00000
      4      -4.6325      1.00000
      5      -1.2544      1.00000
      6       2.2924      1.02770
      7       5.1399     -0.00000
      8       7.1493     -0.00000
      9       7.2639     -0.00000
     10       9.1815      0.00000
     11       9.9937      0.00000
     12      11.3287      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4430      1.00000
      2      -9.2753      1.00000
      3      -7.2424      1.00000
      4      -4.6325      1.00000
      5      -1.2544      1.00000
      6       2.2924      1.02770
      7       5.1399     -0.00000
      8       7.1493     -0.00000
      9       7.2639     -0.00000
     10       9.1815      0.00000
     11       9.9937      0.00000
     12      11.3287      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.9313      1.00000
      2      -6.7504      1.00000
      3      -4.6816      1.00000
      4      -2.0798      1.00000
      5       1.1495      1.00000
      6       2.1776      1.00634
      7       3.3866     -0.00000
      8       4.9057     -0.00000
      9       5.3483     -0.00000
     10       7.3296     -0.00000
     11       7.6836     -0.00000
     12       9.2625      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9313      1.00000
      2      -6.7504      1.00000
      3      -4.6816      1.00000
      4      -2.0798      1.00000
      5       1.1495      1.00000
      6       2.1776      1.00634
      7       3.3866     -0.00000
      8       4.9057     -0.00000
      9       5.3483     -0.00000
     10       7.3296     -0.00000
     11       7.6836     -0.00000
     12       9.2617      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9313      1.00000
      2      -6.7504      1.00000
      3      -4.6816      1.00000
      4      -2.0798      1.00000
      5       1.1495      1.00000
      6       2.1776      1.00634
      7       3.3866     -0.00000
      8       4.9057     -0.00000
      9       5.3483     -0.00000
     10       7.3296     -0.00000
     11       7.6836     -0.00000
     12       9.2634      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7498      1.00000
      2      -3.7300      1.00000
      3      -2.5690      1.00000
      4      -2.5556      1.00000
      5      -0.7867      1.00000
      6       0.0733      1.00000
      7       2.1903      1.00777
      8       2.4121      1.01091
      9       5.1951     -0.00000
     10       5.5723     -0.00000
     11       8.1907      0.00000
     12       8.8292      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7498      1.00000
      2      -3.7300      1.00000
      3      -2.5690      1.00000
      4      -2.5556      1.00000
      5      -0.7867      1.00000
      6       0.0733      1.00000
      7       2.1903      1.00777
      8       2.4121      1.01091
      9       5.1951     -0.00000
     10       5.5723     -0.00000
     11       8.1907      0.00000
     12       8.8292      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7498      1.00000
      2      -3.7300      1.00000
      3      -2.5690      1.00000
      4      -2.5556      1.00000
      5      -0.7867      1.00000
      6       0.0733      1.00000
      7       2.1903      1.00777
      8       2.4121      1.01091
      9       5.1951     -0.00000
     10       5.5723     -0.00000
     11       8.1907      0.00000
     12       8.8292      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7683      1.00000
      2      -7.5929      1.00000
      3      -5.5335      1.00000
      4      -2.9134      1.00000
      5       0.4454      1.00000
      6       3.8267     -0.00000
      7       5.7830     -0.00000
      8       6.2522     -0.00000
      9       6.8488     -0.00000
     10       7.1222     -0.00000
     11       7.2289     -0.00000
     12       8.6780      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7683      1.00000
      2      -7.5929      1.00000
      3      -5.5335      1.00000
      4      -2.9134      1.00000
      5       0.4454      1.00000
      6       3.8267     -0.00000
      7       5.7830     -0.00000
      8       6.2522     -0.00000
      9       6.8488     -0.00000
     10       7.1222     -0.00000
     11       7.2289     -0.00000
     12       8.6780      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7683      1.00000
      2      -7.5929      1.00000
      3      -5.5335      1.00000
      4      -2.9134      1.00000
      5       0.4454      1.00000
      6       3.8267     -0.00000
      7       5.7830     -0.00000
      8       6.2522     -0.00000
      9       6.8488     -0.00000
     10       7.1222     -0.00000
     11       7.2289     -0.00000
     12       8.6780      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.4054      1.00000
      2      -4.2212      1.00000
      3      -2.1478      1.00000
      4      -0.4715      1.00000
      5       0.2728      1.00000
      6       1.1697      1.00000
      7       2.9705     -0.01112
      8       3.7629     -0.00000
      9       4.5100     -0.00000
     10       5.3051     -0.00000
     11       6.0449     -0.00000
     12       7.2849     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4054      1.00000
      2      -4.2212      1.00000
      3      -2.1478      1.00000
      4      -0.4715      1.00000
      5       0.2728      1.00000
      6       1.1697      1.00000
      7       2.9705     -0.01112
      8       3.7629     -0.00000
      9       4.5100     -0.00000
     10       5.3051     -0.00000
     11       6.0449     -0.00000
     12       7.2849     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.4054      1.00000
      2      -4.2212      1.00000
      3      -2.1478      1.00000
      4      -0.4715      1.00000
      5       0.2728      1.00000
      6       1.1697      1.00000
      7       2.9705     -0.01112
      8       3.7629     -0.00000
      9       4.5100     -0.00000
     10       5.3051     -0.00000
     11       6.0449     -0.00000
     12       7.2848     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.4054      1.00000
      2      -4.2212      1.00000
      3      -2.1478      1.00000
      4      -0.4715      1.00000
      5       0.2728      1.00000
      6       1.1697      1.00000
      7       2.9705     -0.01112
      8       3.7629     -0.00000
      9       4.5100     -0.00000
     10       5.3051     -0.00000
     11       6.0449     -0.00000
     12       7.2849     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4054      1.00000
      2      -4.2212      1.00000
      3      -2.1478      1.00000
      4      -0.4715      1.00000
      5       0.2728      1.00000
      6       1.1697      1.00000
      7       2.9705     -0.01112
      8       3.7629     -0.00000
      9       4.5100     -0.00000
     10       5.3051     -0.00000
     11       6.0449     -0.00000
     12       7.2848     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.4054      1.00000
      2      -4.2212      1.00000
      3      -2.1478      1.00000
      4      -0.4715      1.00000
      5       0.2728      1.00000
      6       1.1697      1.00000
      7       2.9705     -0.01112
      8       3.7629     -0.00000
      9       4.5100     -0.00000
     10       5.3051     -0.00000
     11       6.0449     -0.00000
     12       7.2849     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.2224      1.00000
      2      -1.1706      1.00000
      3      -1.1687      1.00000
      4      -0.1391      1.00000
      5      -0.1316      1.00000
      6      -0.0517      1.00000
      7       1.6836      1.00000
      8       1.6941      1.00000
      9       3.1714     -0.00016
     10       4.7622     -0.00000
     11       5.0047     -0.00000
     12       5.0148     -0.00000
 Fermi energy:         2.5930357323

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1867      1.00000
      2     -10.0095      1.00000
      3      -7.9670      1.00000
      4      -5.2707      1.00000
      5      -1.8822      1.00000
      6       2.1140      1.00186
      7       4.5380     -0.00000
      8       6.5414     -0.00000
      9       6.7429     -0.00000
     10      10.8080      0.00000
     11      10.9098      0.00000
     12      15.6970      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3534      1.00000
      2      -9.1743      1.00000
      3      -7.1242      1.00000
      4      -4.4227      1.00000
      5      -1.0548      1.00000
      6       2.8789     -0.03048
      7       5.2287     -0.00000
      8       7.2034     -0.00000
      9       7.3817     -0.00000
     10       9.2329      0.00000
     11      10.0459      0.00000
     12      11.4071      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3534      1.00000
      2      -9.1743      1.00000
      3      -7.1242      1.00000
      4      -4.4227      1.00000
      5      -1.0548      1.00000
      6       2.8789     -0.03048
      7       5.2287     -0.00000
      8       7.2034     -0.00000
      9       7.3817     -0.00000
     10       9.2329      0.00000
     11      10.0459      0.00000
     12      11.4071      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3534      1.00000
      2      -9.1743      1.00000
      3      -7.1242      1.00000
      4      -4.4227      1.00000
      5      -1.0548      1.00000
      6       2.8789     -0.03048
      7       5.2287     -0.00000
      8       7.2034     -0.00000
      9       7.3817     -0.00000
     10       9.2329      0.00000
     11      10.0459      0.00000
     12      11.4071      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8493      1.00000
      2      -6.6605      1.00000
      3      -4.5841      1.00000
      4      -1.9037      1.00000
      5       1.2505      1.00000
      6       2.2792      1.02484
      7       3.4569     -0.00000
      8       5.2163     -0.00000
      9       5.4203     -0.00000
     10       7.3678     -0.00000
     11       7.7893     -0.00000
     12       9.2848      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8493      1.00000
      2      -6.6605      1.00000
      3      -4.5841      1.00000
      4      -1.9037      1.00000
      5       1.2505      1.00000
      6       2.2792      1.02484
      7       3.4569     -0.00000
      8       5.2163     -0.00000
      9       5.4203     -0.00000
     10       7.3678     -0.00000
     11       7.7893     -0.00000
     12       9.2834      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8493      1.00000
      2      -6.6605      1.00000
      3      -4.5841      1.00000
      4      -1.9037      1.00000
      5       1.2505      1.00000
      6       2.2792      1.02484
      7       3.4569     -0.00000
      8       5.2163     -0.00000
      9       5.4203     -0.00000
     10       7.3678     -0.00000
     11       7.7893     -0.00000
     12       9.2841      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6902      1.00000
      2      -3.6468      1.00000
      3      -2.5055      1.00000
      4      -2.4634      1.00000
      5      -0.7122      1.00000
      6       0.1433      1.00000
      7       2.2894      1.02705
      8       2.6434      0.29010
      9       5.2802     -0.00000
     10       5.6699     -0.00000
     11       8.3757      0.00000
     12       9.0194      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6902      1.00000
      2      -3.6468      1.00000
      3      -2.5055      1.00000
      4      -2.4634      1.00000
      5      -0.7122      1.00000
      6       0.1433      1.00000
      7       2.2894      1.02705
      8       2.6434      0.29011
      9       5.2802     -0.00000
     10       5.6699     -0.00000
     11       8.3757      0.00000
     12       9.0193      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6902      1.00000
      2      -3.6468      1.00000
      3      -2.5055      1.00000
      4      -2.4634      1.00000
      5      -0.7122      1.00000
      6       0.1433      1.00000
      7       2.2894      1.02705
      8       2.6434      0.29012
      9       5.2802     -0.00000
     10       5.6699     -0.00000
     11       8.3757      0.00000
     12       9.0193      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6841      1.00000
      2      -7.5003      1.00000
      3      -5.4316      1.00000
      4      -2.7322      1.00000
      5       0.5871      1.00000
      6       4.2203     -0.00000
      7       5.8505     -0.00000
      8       6.3128     -0.00000
      9       6.8868     -0.00000
     10       7.1737     -0.00000
     11       7.2913     -0.00000
     12       8.7086      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6841      1.00000
      2      -7.5003      1.00000
      3      -5.4316      1.00000
      4      -2.7322      1.00000
      5       0.5871      1.00000
      6       4.2203     -0.00000
      7       5.8505     -0.00000
      8       6.3128     -0.00000
      9       6.8868     -0.00000
     10       7.1737     -0.00000
     11       7.2913     -0.00000
     12       8.7086      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6841      1.00000
      2      -7.5003      1.00000
      3      -5.4316      1.00000
      4      -2.7322      1.00000
      5       0.5871      1.00000
      6       4.2203     -0.00000
      7       5.8505     -0.00000
      8       6.3128     -0.00000
      9       6.8868     -0.00000
     10       7.1737     -0.00000
     11       7.2913     -0.00000
     12       8.7086      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3304      1.00000
      2      -4.1412      1.00000
      3      -2.0645      1.00000
      4      -0.3909      1.00000
      5       0.3530      1.00000
      6       1.2847      1.00000
      7       3.0340     -0.00383
      8       3.8435     -0.00000
      9       4.6075     -0.00000
     10       5.3847     -0.00000
     11       6.1442     -0.00000
     12       7.4994     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3304      1.00000
      2      -4.1412      1.00000
      3      -2.0645      1.00000
      4      -0.3909      1.00000
      5       0.3530      1.00000
      6       1.2847      1.00000
      7       3.0340     -0.00383
      8       3.8435     -0.00000
      9       4.6075     -0.00000
     10       5.3847     -0.00000
     11       6.1442     -0.00000
     12       7.5003     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3304      1.00000
      2      -4.1412      1.00000
      3      -2.0645      1.00000
      4      -0.3909      1.00000
      5       0.3530      1.00000
      6       1.2847      1.00000
      7       3.0340     -0.00383
      8       3.8435     -0.00000
      9       4.6075     -0.00000
     10       5.3847     -0.00000
     11       6.1442     -0.00000
     12       7.5005     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3304      1.00000
      2      -4.1412      1.00000
      3      -2.0645      1.00000
      4      -0.3909      1.00000
      5       0.3530      1.00000
      6       1.2847      1.00000
      7       3.0340     -0.00383
      8       3.8435     -0.00000
      9       4.6075     -0.00000
     10       5.3847     -0.00000
     11       6.1442     -0.00000
     12       7.5005     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3304      1.00000
      2      -4.1412      1.00000
      3      -2.0645      1.00000
      4      -0.3909      1.00000
      5       0.3530      1.00000
      6       1.2847      1.00000
      7       3.0340     -0.00383
      8       3.8435     -0.00000
      9       4.6075     -0.00000
     10       5.3847     -0.00000
     11       6.1442     -0.00000
     12       7.5004     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3304      1.00000
      2      -4.1412      1.00000
      3      -2.0645      1.00000
      4      -0.3909      1.00000
      5       0.3530      1.00000
      6       1.2847      1.00000
      7       3.0340     -0.00383
      8       3.8435     -0.00000
      9       4.6075     -0.00000
     10       5.3847     -0.00000
     11       6.1442     -0.00000
     12       7.5045     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1772      1.00000
      2      -1.0917      1.00000
      3      -1.0902      1.00000
      4      -0.0566      1.00000
      5      -0.0504      1.00000
      6      -0.0103      1.00000
      7       1.7318      1.00000
      8       1.7406      1.00000
      9       3.2490     -0.00002
     10       4.8623     -0.00000
     11       5.1292     -0.00000
     12       5.1422     -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
  8.089  13.809  -0.000  -0.002   0.000  -0.000  -0.005   0.000
 13.809  23.568  -0.000  -0.003   0.000  -0.000  -0.008   0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.775   0.000   0.000
 -0.005  -0.008  -0.000   5.470  -0.000   0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.088  13.807  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000
 13.807  23.566  -0.000  -0.003  -0.000  -0.000  -0.009  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.773  -0.000   0.000
 -0.005  -0.009  -0.000   5.469  -0.000  -0.000  15.780  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.773
 total augmentation occupancy for first ion, spin component:           1
115.789 -61.842  -0.000  -0.269  -0.000   0.000   0.008   0.000
-61.842  33.030   0.000   0.134   0.000  -0.000  -0.003  -0.000
 -0.000   0.000   2.066   0.000  -0.000  -0.321  -0.000   0.000
 -0.269   0.134   0.000   1.671   0.000  -0.000  -0.256  -0.000
 -0.000   0.000  -0.000   0.000   2.066   0.000  -0.000  -0.321
  0.000  -0.000  -0.321  -0.000   0.000   0.050   0.000  -0.000
  0.008  -0.003  -0.000  -0.256  -0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.321  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.048   0.020  -0.000   0.140   0.000   0.000  -0.021  -0.000
  0.020  -0.007   0.000  -0.074  -0.000  -0.000   0.011   0.000
 -0.000   0.000   0.015   0.000  -0.000  -0.002  -0.000   0.000
  0.140  -0.074   0.000   0.165  -0.000  -0.000  -0.024   0.000
  0.000  -0.000  -0.000  -0.000   0.015  -0.000   0.000  -0.002
  0.000  -0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000
 -0.021   0.011  -0.000  -0.024   0.000   0.000   0.003  -0.000
 -0.000   0.000   0.000   0.000  -0.002   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.7285: real time     17.8544
    FORNL :  cpu time      0.3052: real time      0.3091
    FORCOR:  cpu time      1.8643: real time      1.8748
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.383E-07 0.343E-07 0.152E+03   0.462E-13 0.297E-13 -.152E+03   0.442E-07 0.549E-07 -.848E+00
   -.484E-06 0.456E-06 0.489E+02   -.123E-12 -.756E-13 -.499E+02   0.649E-06 -.146E-05 0.107E+01
   0.175E-05 -.115E-05 -.492E+02   0.120E-12 0.740E-13 0.502E+02   -.179E-05 0.694E-06 -.102E+01
   0.181E-05 -.166E-06 -.152E+03   -.422E-13 -.233E-13 0.151E+03   -.227E-05 0.401E-06 0.783E+00
 -----------------------------------------------------------------------------------------------
   0.296E-05 -.978E-06 0.186E-01   0.721E-15 0.484E-14 0.284E-13   -.336E-05 -.309E-06 -.151E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000     -0.063672
      1.42873      0.82488      2.35272        -0.000000     -0.000001      0.012674
      2.85746      1.64976      4.75856         0.000001      0.000000      0.020923
      0.00000      0.00000      7.12431        -0.000001      0.000000      0.030075
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.002418


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08900980 eV

  energy  without entropy=      -11.09684609  energy(sigma->0) =      -11.09162190
 
 d Force = 0.1092597E-03[ 0.100E-03, 0.118E-03]  d Energy = 0.1153154E-03-0.606E-05
 d Force = 0.3257238E+00[ 0.326E+00, 0.326E+00]  d Ewald  = 0.3257238E+00-0.472E-09


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


    POTLOK:  cpu time      1.8752: real time      1.8860


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.725E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.3391
 eigenvalue spectrum of G is  4.5162  6.1619


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


    WAVPRE:  cpu time      0.0056: real time      0.0574
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0166: real time      0.0166
    POTLOK:  cpu time      1.8757: real time      1.8865
    EDDIAG:  cpu time     21.5303: real time     21.7003
    CHARGE:  cpu time      0.0885: real time      0.0893
 writing wavefunctions
     LOOP+:  cpu time    185.1499: real time    186.8550


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


    POTLOK:  cpu time      0.6441: real time      0.6493
    SETDIJ:  cpu time      1.2313: real time      1.2370
    TRIAL :  cpu time     21.6272: real time     21.7990
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0886: real time      0.0896
    --------------------------------------------
      LOOP:  cpu time     23.5940: real time     23.7784

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2900088E-02  (-0.1738229E-02)
 number of electron      12.0000000 magnetization       0.2302585
 augmentation part       -0.0035208 magnetization       0.0002434

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       253.41238507
  -Hartree energ DENC   =      -485.18694630
  -exchange      EXHF   =        26.36238459
  -V(xc)+E(xc)   XCENC  =       -66.95359291
  PAW double counting   =     83039.58151369   -82958.81387387
  entropy T*S    EENTRO =         0.00797413
  eigenvalues    EBANDS =       -34.40536165
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08610062 eV

  energy without entropy =      -11.09407475  energy(sigma->0) =      -11.08875866
  exchange ACFDT corr.  =         0.00315700  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6489
    SETDIJ:  cpu time      1.2297: real time      1.2350
    TRIAL :  cpu time     21.6588: real time     21.8302
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0895: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.6230: real time     23.8059

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1192744E-02  (-0.1214587E-02)
 number of electron      12.0000000 magnetization       0.2301166
 augmentation part       -0.0035084 magnetization       0.0002405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       253.41238507
  -Hartree energ DENC   =      -484.88665625
  -exchange      EXHF   =        26.36018513
  -V(xc)+E(xc)   XCENC  =       -66.95435193
  PAW double counting   =     83036.26978447   -82955.50202618
  entropy T*S    EENTRO =         0.00798048
  eigenvalues    EBANDS =       -34.70402096
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08729336 eV

  energy without entropy =      -11.09527384  energy(sigma->0) =      -11.08995352
  exchange ACFDT corr.  =         0.00315845  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6429: real time      0.6482
    SETDIJ:  cpu time      1.2295: real time      1.2352
    TRIAL :  cpu time     21.6679: real time     21.8391
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0888: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.6307: real time     23.8139

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9619164E-03  (-0.8464091E-03)
 number of electron      12.0000000 magnetization       0.2301200
 augmentation part       -0.0035023 magnetization       0.0002393

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       253.41238507
  -Hartree energ DENC   =      -484.64392150
  -exchange      EXHF   =        26.35809926
  -V(xc)+E(xc)   XCENC  =       -66.95508508
  PAW double counting   =     83036.44443883   -82955.67660208
  entropy T*S    EENTRO =         0.00797154
  eigenvalues    EBANDS =       -34.94498341
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08825528 eV

  energy without entropy =      -11.09622681  energy(sigma->0) =      -11.09091246
  exchange ACFDT corr.  =         0.00315630  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6484
    SETDIJ:  cpu time      1.2330: real time      1.2383
    TRIAL :  cpu time     21.6300: real time     21.8003
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0883: real time      0.0896
    --------------------------------------------
      LOOP:  cpu time     23.5957: real time     23.7782

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5908181E-03  (-0.4045123E-03)
 number of electron      12.0000000 magnetization       0.2302051
 augmentation part       -0.0035023 magnetization       0.0002390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       253.41238507
  -Hartree energ DENC   =      -484.60272558
  -exchange      EXHF   =        26.35728630
  -V(xc)+E(xc)   XCENC  =       -66.95540411
  PAW double counting   =     83041.28400603   -82960.51619617
  entropy T*S    EENTRO =         0.00795795
  eigenvalues    EBANDS =       -34.98560232
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08884610 eV

  energy without entropy =      -11.09680404  energy(sigma->0) =      -11.09149875
  exchange ACFDT corr.  =         0.00315873  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6434: real time      0.6482
    SETDIJ:  cpu time      1.2285: real time      1.2343
    TRIAL :  cpu time     21.6589: real time     21.8311
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0888: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     23.6210: real time     23.8048

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3060346E-03  (-0.2087686E-03)
 number of electron      12.0000000 magnetization       0.2302875
 augmentation part       -0.0035032 magnetization       0.0002390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       253.41238507
  -Hartree energ DENC   =      -484.68036710
  -exchange      EXHF   =        26.35751202
  -V(xc)+E(xc)   XCENC  =       -66.95537006
  PAW double counting   =     83050.48676450   -82969.71906551
  entropy T*S    EENTRO =         0.00794942
  eigenvalues    EBANDS =       -34.90840216
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08915213 eV

  energy without entropy =      -11.09710155  energy(sigma->0) =      -11.09180194
  exchange ACFDT corr.  =         0.00315251  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6433: real time      0.6486
    SETDIJ:  cpu time      1.2315: real time      1.2371
    TRIAL :  cpu time     21.6454: real time     21.8179
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.6112: real time     23.7959

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1385845E-03  (-0.9320567E-04)
 number of electron      12.0000000 magnetization       0.2303335
 augmentation part       -0.0035016 magnetization       0.0002389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       253.41238507
  -Hartree energ DENC   =      -484.75303184
  -exchange      EXHF   =        26.35804167
  -V(xc)+E(xc)   XCENC  =       -66.95521439
  PAW double counting   =     83063.35257584   -82982.58495301
  entropy T*S    EENTRO =         0.00794776
  eigenvalues    EBANDS =       -34.83647663
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08929072 eV

  energy without entropy =      -11.09723848  energy(sigma->0) =      -11.09193997
  exchange ACFDT corr.  =         0.00314551  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6480
    SETDIJ:  cpu time      1.2282: real time      1.2337
    TRIAL :  cpu time     21.6744: real time     21.8475
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0895: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.6364: real time     23.8210

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7226867E-04  (-0.5699309E-04)
 number of electron      12.0000000 magnetization       0.2303521
 augmentation part       -0.0034978 magnetization       0.0002387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       253.41238507
  -Hartree energ DENC   =      -484.77252587
  -exchange      EXHF   =        26.35840761
  -V(xc)+E(xc)   XCENC  =       -66.95509783
  PAW double counting   =     83078.43303932   -82997.66545526
  entropy T*S    EENTRO =         0.00794951
  eigenvalues    EBANDS =       -34.81749694
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08936298 eV

  energy without entropy =      -11.09731250  energy(sigma->0) =      -11.09201282
  exchange ACFDT corr.  =         0.00314476  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6482
    SETDIJ:  cpu time      1.2320: real time      1.2372
    TRIAL :  cpu time     21.6384: real time     21.8108
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0890: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.6037: real time     23.7877

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4103022E-04  (-0.3345597E-04)
 number of electron      12.0000000 magnetization       0.2303654
 augmentation part       -0.0034923 magnetization       0.0002388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       253.41238507
  -Hartree energ DENC   =      -484.75785616
  -exchange      EXHF   =        26.35852177
  -V(xc)+E(xc)   XCENC  =       -66.95506012
  PAW double counting   =     83093.43692126   -83012.66937912
  entropy T*S    EENTRO =         0.00795096
  eigenvalues    EBANDS =       -34.83231939
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08940401 eV

  energy without entropy =      -11.09735497  energy(sigma->0) =      -11.09205433
  exchange ACFDT corr.  =         0.00314577  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6486
    SETDIJ:  cpu time      1.2279: real time      1.2335
    TRIAL :  cpu time     21.6619: real time     21.8340
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0890: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.6240: real time     23.8075

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2768017E-04  (-0.2278074E-04)
 number of electron      12.0000000 magnetization       0.2303848
 augmentation part       -0.0034862 magnetization       0.0002389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       253.41238507
  -Hartree energ DENC   =      -484.74229884
  -exchange      EXHF   =        26.35848117
  -V(xc)+E(xc)   XCENC  =       -66.95507331
  PAW double counting   =     83107.40601338   -83026.63849265
  entropy T*S    EENTRO =         0.00795085
  eigenvalues    EBANDS =       -34.84783063
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08943169 eV

  energy without entropy =      -11.09738255  energy(sigma->0) =      -11.09208198
  exchange ACFDT corr.  =         0.00314650  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6490
    SETDIJ:  cpu time      1.2327: real time      1.2381
    TRIAL :  cpu time     21.6369: real time     21.8091
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0890: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.6038: real time     23.7877

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1754596E-04  (-0.1300001E-04)
 number of electron      12.0000000 magnetization       0.2304074
 augmentation part       -0.0034803 magnetization       0.0002389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       253.41238507
  -Hartree energ DENC   =      -484.73969818
  -exchange      EXHF   =        26.35839395
  -V(xc)+E(xc)   XCENC  =       -66.95510239
  PAW double counting   =     83119.83950065   -83039.07193926
  entropy T*S    EENTRO =         0.00795018
  eigenvalues    EBANDS =       -34.85037308
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08944924 eV

  energy without entropy =      -11.09739942  energy(sigma->0) =      -11.09209930
  exchange ACFDT corr.  =         0.00314743  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  11)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6479
    SETDIJ:  cpu time      1.2331: real time      1.2387
    TRIAL :  cpu time     21.6476: real time     21.8196
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0886: real time      0.0896
    --------------------------------------------
      LOOP:  cpu time     23.6139: real time     23.7971

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1020843E-04  (-0.6161181E-05)
 number of electron      12.0000000 magnetization       0.2304266
 augmentation part       -0.0034754 magnetization       0.0002390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       253.41238507
  -Hartree energ DENC   =      -484.74413497
  -exchange      EXHF   =        26.35832551
  -V(xc)+E(xc)   XCENC  =       -66.95512664
  PAW double counting   =     83131.01307278   -83050.24549202
  entropy T*S    EENTRO =         0.00795018
  eigenvalues    EBANDS =       -34.84587252
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08945945 eV

  energy without entropy =      -11.09740963  energy(sigma->0) =      -11.09210951
  exchange ACFDT corr.  =         0.00314681  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  12)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6478
    SETDIJ:  cpu time      1.2329: real time      1.2382
    TRIAL :  cpu time     21.6373: real time     21.8096
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.5548: real time     21.7253
    CHARGE:  cpu time      0.0893: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     45.1587: real time     45.5127

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4466143E-05  (-0.2855694E-05)
 number of electron      12.0000000 magnetization       0.2304408
 augmentation part       -0.0034715 magnetization       0.0002390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       253.41238507
  -Hartree energ DENC   =      -484.74619280
  -exchange      EXHF   =        26.35828982
  -V(xc)+E(xc)   XCENC  =       -66.95513976
  PAW double counting   =     83140.54711346   -83059.77951888
  entropy T*S    EENTRO =         0.00795102
  eigenvalues    EBANDS =       -34.84378933
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08946391 eV

  energy without entropy =      -11.09741494  energy(sigma->0) =      -11.09211426
  exchange ACFDT corr.  =         0.00314715  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0668


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5831       2 -70.3288       3 -70.3329       4 -70.5913
 
 
 
 E-fermi :   2.5884     XC(G=0):  -4.8059     alpha+bet : -8.1680

 Fermi energy:         2.5884475970

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2646      1.00000
      2     -10.1027      1.00000
      3      -8.0907      1.00000
      4      -5.5004      1.00000
      5      -2.1135      1.00000
      6       1.4214      1.00000
      7       4.4205     -0.00000
      8       6.4692     -0.00000
      9       6.5961     -0.00000
     10      10.6992      0.00000
     11      10.8284      0.00000
     12      15.6659      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4283      1.00000
      2      -9.2626      1.00000
      3      -7.2379      1.00000
      4      -4.6351      1.00000
      5      -1.2525      1.00000
      6       2.2867      1.02731
      7       5.1323     -0.00000
      8       7.1456     -0.00000
      9       7.2575     -0.00000
     10       9.1936      0.00000
     11      10.0047      0.00000
     12      11.3247      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4283      1.00000
      2      -9.2626      1.00000
      3      -7.2379      1.00000
      4      -4.6351      1.00000
      5      -1.2525      1.00000
      6       2.2867      1.02731
      7       5.1323     -0.00000
      8       7.1456     -0.00000
      9       7.2575     -0.00000
     10       9.1936      0.00000
     11      10.0047      0.00000
     12      11.3247      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4283      1.00000
      2      -9.2626      1.00000
      3      -7.2379      1.00000
      4      -4.6351      1.00000
      5      -1.2525      1.00000
      6       2.2867      1.02731
      7       5.1323     -0.00000
      8       7.1456     -0.00000
      9       7.2575     -0.00000
     10       9.1936      0.00000
     11      10.0047      0.00000
     12      11.3247      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.9166      1.00000
      2      -6.7377      1.00000
      3      -4.6771      1.00000
      4      -2.0822      1.00000
      5       1.1536      1.00000
      6       2.1891      1.00807
      7       3.3983     -0.00000
      8       4.9006     -0.00000
      9       5.3521     -0.00000
     10       7.3225     -0.00000
     11       7.6808     -0.00000
     12       9.2577      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9166      1.00000
      2      -6.7377      1.00000
      3      -4.6771      1.00000
      4      -2.0822      1.00000
      5       1.1536      1.00000
      6       2.1891      1.00807
      7       3.3983     -0.00000
      8       4.9006     -0.00000
      9       5.3521     -0.00000
     10       7.3225     -0.00000
     11       7.6808     -0.00000
     12       9.2575      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9166      1.00000
      2      -6.7377      1.00000
      3      -4.6771      1.00000
      4      -2.0822      1.00000
      5       1.1536      1.00000
      6       2.1891      1.00807
      7       3.3983     -0.00000
      8       4.9006     -0.00000
      9       5.3521     -0.00000
     10       7.3225     -0.00000
     11       7.6808     -0.00000
     12       9.2587      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7347      1.00000
      2      -3.7159      1.00000
      3      -2.5551      1.00000
      4      -2.5438      1.00000
      5      -0.7816      1.00000
      6       0.0761      1.00000
      7       2.1877      1.00794
      8       2.4091      1.01029
      9       5.1975     -0.00000
     10       5.5730     -0.00000
     11       8.1842      0.00000
     12       8.8273      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7347      1.00000
      2      -3.7159      1.00000
      3      -2.5551      1.00000
      4      -2.5438      1.00000
      5      -0.7816      1.00000
      6       0.0761      1.00000
      7       2.1877      1.00794
      8       2.4091      1.01029
      9       5.1975     -0.00000
     10       5.5730     -0.00000
     11       8.1842      0.00000
     12       8.8273      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7347      1.00000
      2      -3.7159      1.00000
      3      -2.5551      1.00000
      4      -2.5438      1.00000
      5      -0.7816      1.00000
      6       0.0761      1.00000
      7       2.1877      1.00794
      8       2.4091      1.01029
      9       5.1975     -0.00000
     10       5.5730     -0.00000
     11       8.1842      0.00000
     12       8.8273      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7536      1.00000
      2      -7.5802      1.00000
      3      -5.5291      1.00000
      4      -2.9160      1.00000
      5       0.4474      1.00000
      6       3.8229     -0.00000
      7       5.7926     -0.00000
      8       6.2636     -0.00000
      9       6.8461     -0.00000
     10       7.1331     -0.00000
     11       7.2404     -0.00000
     12       8.6764      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7536      1.00000
      2      -7.5802      1.00000
      3      -5.5291      1.00000
      4      -2.9160      1.00000
      5       0.4474      1.00000
      6       3.8229     -0.00000
      7       5.7926     -0.00000
      8       6.2636     -0.00000
      9       6.8461     -0.00000
     10       7.1331     -0.00000
     11       7.2404     -0.00000
     12       8.6764      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7536      1.00000
      2      -7.5802      1.00000
      3      -5.5291      1.00000
      4      -2.9160      1.00000
      5       0.4474      1.00000
      6       3.8229     -0.00000
      7       5.7926     -0.00000
      8       6.2636     -0.00000
      9       6.8461     -0.00000
     10       7.1331     -0.00000
     11       7.2404     -0.00000
     12       8.6764      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3907      1.00000
      2      -4.2084      1.00000
      3      -2.1431      1.00000
      4      -0.4585      1.00000
      5       0.2776      1.00000
      6       1.1762      1.00000
      7       2.9747     -0.00989
      8       3.7668     -0.00000
      9       4.5199     -0.00000
     10       5.3097     -0.00000
     11       6.0498     -0.00000
     12       7.2783     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3907      1.00000
      2      -4.2084      1.00000
      3      -2.1431      1.00000
      4      -0.4585      1.00000
      5       0.2776      1.00000
      6       1.1762      1.00000
      7       2.9747     -0.00989
      8       3.7668     -0.00000
      9       4.5199     -0.00000
     10       5.3097     -0.00000
     11       6.0498     -0.00000
     12       7.2783     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3907      1.00000
      2      -4.2084      1.00000
      3      -2.1431      1.00000
      4      -0.4585      1.00000
      5       0.2776      1.00000
      6       1.1762      1.00000
      7       2.9747     -0.00989
      8       3.7668     -0.00000
      9       4.5199     -0.00000
     10       5.3097     -0.00000
     11       6.0498     -0.00000
     12       7.2783     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3907      1.00000
      2      -4.2084      1.00000
      3      -2.1431      1.00000
      4      -0.4585      1.00000
      5       0.2776      1.00000
      6       1.1762      1.00000
      7       2.9747     -0.00989
      8       3.7668     -0.00000
      9       4.5199     -0.00000
     10       5.3097     -0.00000
     11       6.0498     -0.00000
     12       7.2784     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3907      1.00000
      2      -4.2084      1.00000
      3      -2.1431      1.00000
      4      -0.4585      1.00000
      5       0.2776      1.00000
      6       1.1762      1.00000
      7       2.9747     -0.00989
      8       3.7668     -0.00000
      9       4.5199     -0.00000
     10       5.3097     -0.00000
     11       6.0498     -0.00000
     12       7.2783     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3907      1.00000
      2      -4.2084      1.00000
      3      -2.1431      1.00000
      4      -0.4585      1.00000
      5       0.2776      1.00000
      6       1.1762      1.00000
      7       2.9747     -0.00989
      8       3.7668     -0.00000
      9       4.5199     -0.00000
     10       5.3097     -0.00000
     11       6.0498     -0.00000
     12       7.2783     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.2068      1.00000
      2      -1.1560      1.00000
      3      -1.1553      1.00000
      4      -0.1241      1.00000
      5      -0.1222      1.00000
      6      -0.0371      1.00000
      7       1.6910      1.00000
      8       1.6955      1.00000
      9       3.1734     -0.00014
     10       4.7591     -0.00000
     11       5.0050     -0.00000
     12       5.0084     -0.00000
 Fermi energy:         2.5884475970

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1714      1.00000
      2      -9.9962      1.00000
      3      -7.9620      1.00000
      4      -5.2721      1.00000
      5      -1.8797      1.00000
      6       2.1082      1.00179
      7       4.5304     -0.00000
      8       6.5380     -0.00000
      9       6.7353     -0.00000
     10      10.8032      0.00000
     11      10.9068      0.00000
     12      15.7114      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3381      1.00000
      2      -9.1610      1.00000
      3      -7.1192      1.00000
      4      -4.4240      1.00000
      5      -1.0523      1.00000
      6       2.8733     -0.03081
      7       5.2214     -0.00000
      8       7.2003     -0.00000
      9       7.3751     -0.00000
     10       9.2451      0.00000
     11      10.0573      0.00000
     12      11.4032      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3381      1.00000
      2      -9.1610      1.00000
      3      -7.1192      1.00000
      4      -4.4240      1.00000
      5      -1.0523      1.00000
      6       2.8733     -0.03081
      7       5.2214     -0.00000
      8       7.2003     -0.00000
      9       7.3751     -0.00000
     10       9.2451      0.00000
     11      10.0573      0.00000
     12      11.4032      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3381      1.00000
      2      -9.1610      1.00000
      3      -7.1192      1.00000
      4      -4.4240      1.00000
      5      -1.0523      1.00000
      6       2.8733     -0.03081
      7       5.2214     -0.00000
      8       7.2003     -0.00000
      9       7.3751     -0.00000
     10       9.2451      0.00000
     11      10.0573      0.00000
     12      11.4032      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8341      1.00000
      2      -6.6470      1.00000
      3      -4.5790      1.00000
      4      -1.9045      1.00000
      5       1.2555      1.00000
      6       2.2906      1.02812
      7       3.4690     -0.00000
      8       5.2123     -0.00000
      9       5.4238     -0.00000
     10       7.3608     -0.00000
     11       7.7879     -0.00000
     12       9.2813      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8341      1.00000
      2      -6.6470      1.00000
      3      -4.5790      1.00000
      4      -1.9045      1.00000
      5       1.2555      1.00000
      6       2.2906      1.02812
      7       3.4690     -0.00000
      8       5.2123     -0.00000
      9       5.4238     -0.00000
     10       7.3608     -0.00000
     11       7.7879     -0.00000
     12       9.2802      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8341      1.00000
      2      -6.6470      1.00000
      3      -4.5790      1.00000
      4      -1.9045      1.00000
      5       1.2555      1.00000
      6       2.2906      1.02812
      7       3.4690     -0.00000
      8       5.2123     -0.00000
      9       5.4238     -0.00000
     10       7.3608     -0.00000
     11       7.7879     -0.00000
     12       9.2808      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6750      1.00000
      2      -3.6319      1.00000
      3      -2.4914      1.00000
      4      -2.4504      1.00000
      5      -0.7060      1.00000
      6       0.1465      1.00000
      7       2.2874      1.02747
      8       2.6442      0.27437
      9       5.2829     -0.00000
     10       5.6718     -0.00000
     11       8.3693      0.00000
     12       9.0182      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6750      1.00000
      2      -3.6319      1.00000
      3      -2.4914      1.00000
      4      -2.4504      1.00000
      5      -0.7060      1.00000
      6       0.1465      1.00000
      7       2.2874      1.02747
      8       2.6442      0.27439
      9       5.2829     -0.00000
     10       5.6718     -0.00000
     11       8.3693      0.00000
     12       9.0182      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6750      1.00000
      2      -3.6319      1.00000
      3      -2.4914      1.00000
      4      -2.4504      1.00000
      5      -0.7060      1.00000
      6       0.1465      1.00000
      7       2.2874      1.02747
      8       2.6442      0.27438
      9       5.2829     -0.00000
     10       5.6718     -0.00000
     11       8.3693      0.00000
     12       9.0182      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6688      1.00000
      2      -7.4869      1.00000
      3      -5.4266      1.00000
      4      -2.7334      1.00000
      5       0.5897      1.00000
      6       4.2170     -0.00000
      7       5.8601     -0.00000
      8       6.3243     -0.00000
      9       6.8841     -0.00000
     10       7.1853     -0.00000
     11       7.3033     -0.00000
     12       8.7067      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6688      1.00000
      2      -7.4869      1.00000
      3      -5.4266      1.00000
      4      -2.7334      1.00000
      5       0.5897      1.00000
      6       4.2170     -0.00000
      7       5.8601     -0.00000
      8       6.3243     -0.00000
      9       6.8841     -0.00000
     10       7.1853     -0.00000
     11       7.3033     -0.00000
     12       8.7067      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6688      1.00000
      2      -7.4869      1.00000
      3      -5.4266      1.00000
      4      -2.7334      1.00000
      5       0.5897      1.00000
      6       4.2170     -0.00000
      7       5.8601     -0.00000
      8       6.3243     -0.00000
      9       6.8841     -0.00000
     10       7.1853     -0.00000
     11       7.3033     -0.00000
     12       8.7067      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3152      1.00000
      2      -4.1277      1.00000
      3      -2.0591      1.00000
      4      -0.3770      1.00000
      5       0.3590      1.00000
      6       1.2916      1.00000
      7       3.0388     -0.00326
      8       3.8484     -0.00000
      9       4.6180     -0.00000
     10       5.3905     -0.00000
     11       6.1495     -0.00000
     12       7.4890     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3152      1.00000
      2      -4.1277      1.00000
      3      -2.0591      1.00000
      4      -0.3770      1.00000
      5       0.3590      1.00000
      6       1.2916      1.00000
      7       3.0387     -0.00326
      8       3.8484     -0.00000
      9       4.6180     -0.00000
     10       5.3905     -0.00000
     11       6.1495     -0.00000
     12       7.4896     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3152      1.00000
      2      -4.1277      1.00000
      3      -2.0591      1.00000
      4      -0.3770      1.00000
      5       0.3590      1.00000
      6       1.2916      1.00000
      7       3.0388     -0.00326
      8       3.8484     -0.00000
      9       4.6180     -0.00000
     10       5.3905     -0.00000
     11       6.1495     -0.00000
     12       7.4897     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3152      1.00000
      2      -4.1277      1.00000
      3      -2.0591      1.00000
      4      -0.3770      1.00000
      5       0.3590      1.00000
      6       1.2916      1.00000
      7       3.0388     -0.00326
      8       3.8484     -0.00000
      9       4.6180     -0.00000
     10       5.3905     -0.00000
     11       6.1495     -0.00000
     12       7.4897     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3152      1.00000
      2      -4.1277      1.00000
      3      -2.0591      1.00000
      4      -0.3770      1.00000
      5       0.3590      1.00000
      6       1.2916      1.00000
      7       3.0387     -0.00326
      8       3.8484     -0.00000
      9       4.6180     -0.00000
     10       5.3905     -0.00000
     11       6.1495     -0.00000
     12       7.4896     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3152      1.00000
      2      -4.1277      1.00000
      3      -2.0591      1.00000
      4      -0.3770      1.00000
      5       0.3590      1.00000
      6       1.2916      1.00000
      7       3.0387     -0.00326
      8       3.8484     -0.00000
      9       4.6180     -0.00000
     10       5.3905     -0.00000
     11       6.1495     -0.00000
     12       7.4926     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1616      1.00000
      2      -1.0764      1.00000
      3      -1.0761      1.00000
      4      -0.0411      1.00000
      5      -0.0399      1.00000
      6       0.0045      1.00000
      7       1.7397      1.00000
      8       1.7430      1.00000
      9       3.2512     -0.00001
     10       4.8593     -0.00000
     11       5.1321     -0.00000
     12       5.1372     -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
  8.089  13.809  -0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.809  23.568   0.000  -0.003  -0.000   0.000  -0.008  -0.000
 -0.000   0.000   1.878   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.879   0.000   0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.774   0.000   0.000
 -0.005  -0.008   0.000   5.470   0.000   0.000  15.782   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.088  13.807   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.807  23.566   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.878   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.879   0.000   0.000   5.469   0.000
  0.000   0.000   0.000   0.000   1.878   0.000   0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.772   0.000   0.000
 -0.005  -0.009   0.000   5.469   0.000   0.000  15.780   0.000
  0.000   0.000   0.000   0.000   5.467   0.000   0.000  15.772
 total augmentation occupancy for first ion, spin component:           1
115.774 -61.833  -0.000  -0.284   0.000   0.000   0.011  -0.000
-61.833  33.025   0.000   0.143  -0.000  -0.000  -0.004   0.000
 -0.000   0.000   2.065   0.000  -0.000  -0.320   0.000   0.000
 -0.284   0.143   0.000   1.662  -0.000   0.000  -0.255   0.000
  0.000  -0.000  -0.000  -0.000   2.065   0.000   0.000  -0.320
  0.000  -0.000  -0.320   0.000   0.000   0.050  -0.000  -0.000
  0.011  -0.004   0.000  -0.255   0.000  -0.000   0.039  -0.000
 -0.000   0.000   0.000   0.000  -0.320  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.045   0.018  -0.000   0.140  -0.000   0.000  -0.021   0.000
  0.018  -0.007   0.000  -0.074   0.000  -0.000   0.011  -0.000
 -0.000   0.000   0.016  -0.000  -0.000  -0.002   0.000   0.000
  0.140  -0.074  -0.000   0.165  -0.000   0.000  -0.024  -0.000
 -0.000   0.000  -0.000  -0.000   0.016   0.000   0.000  -0.002
  0.000  -0.000  -0.002   0.000   0.000   0.000  -0.000  -0.000
 -0.021   0.011   0.000  -0.024   0.000  -0.000   0.003   0.000
  0.000  -0.000   0.000  -0.000  -0.002  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.7220: real time     17.8487
    FORNL :  cpu time      0.3067: real time      0.3107
    FORCOR:  cpu time      1.8702: real time      1.8803
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.726E-06 -.677E-06 0.152E+03   0.424E-13 0.261E-13 -.151E+03   -.649E-06 0.768E-06 -.812E+00
   -.291E-06 0.273E-06 0.489E+02   -.118E-12 -.710E-13 -.500E+02   0.153E-06 -.388E-07 0.104E+01
   0.468E-06 -.746E-06 -.490E+02   0.119E-12 0.741E-13 0.501E+02   -.306E-06 0.620E-06 -.103E+01
   0.847E-06 0.290E-06 -.152E+03   -.429E-13 -.243E-13 0.151E+03   -.107E-05 -.264E-06 0.790E+00
 -----------------------------------------------------------------------------------------------
   0.182E-05 -.916E-06 0.221E-02   0.721E-15 0.484E-14 0.284E-13   -.187E-05 0.109E-05 -.104E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000     -0.035691
      1.42873      0.82488      2.36050        -0.000001     -0.000000     -0.008432
      2.85746      1.64976      4.76793         0.000001      0.000000      0.015090
      0.00000      0.00000      7.13254        -0.000000     -0.000000      0.029033
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.008808


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08946391 eV

  energy  without entropy=      -11.09741494  energy(sigma->0) =      -11.09211426
 
 d Force = 0.4284223E-03[ 0.315E-03, 0.542E-03]  d Energy = 0.4541125E-03-0.257E-04
 d Force = 0.1326957E+01[ 0.133E+01, 0.133E+01]  d Ewald  = 0.1326957E+01-0.208E-06


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


    POTLOK:  cpu time      1.8765: real time      1.8875


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.551E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   9.8099
 eigenvalue spectrum of G is  9.8099


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


    WAVPRE:  cpu time      0.0054: real time      0.0550
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0163: real time      0.0164
    POTLOK:  cpu time      1.8757: real time      1.8866
    EDDIAG:  cpu time     21.5532: real time     21.7241
    CHARGE:  cpu time      0.0883: real time      0.0891
 writing wavefunctions
     LOOP+:  cpu time    350.4289: real time    353.3519


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


    POTLOK:  cpu time      0.6452: real time      0.6508
    SETDIJ:  cpu time      1.2206: real time      1.2257
    TRIAL :  cpu time     21.6281: real time     21.8014
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0890: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.5856: real time     23.7713

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1325867E-04  (-0.1612728E-04)
 number of electron      12.0000000 magnetization       0.2306452
 augmentation part       -0.0034783 magnetization       0.0002397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       253.31195565
  -Hartree energ DENC   =      -484.63377759
  -exchange      EXHF   =        26.35790704
  -V(xc)+E(xc)   XCENC  =       -66.95528609
  PAW double counting   =     83144.42846760   -83063.66086609
  entropy T*S    EENTRO =         0.00795736
  eigenvalues    EBANDS =       -34.85523878
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08944619 eV

  energy without entropy =      -11.09740355  energy(sigma->0) =      -11.09209864
  exchange ACFDT corr.  =         0.00315596  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6481
    SETDIJ:  cpu time      1.2200: real time      1.2264
    TRIAL :  cpu time     21.6576: real time     21.8308
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0889: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     23.6112: real time     23.7966

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1251398E-04  (-0.1267024E-04)
 number of electron      12.0000000 magnetization       0.2306558
 augmentation part       -0.0034764 magnetization       0.0002395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       253.31195565
  -Hartree energ DENC   =      -484.63986885
  -exchange      EXHF   =        26.35795194
  -V(xc)+E(xc)   XCENC  =       -66.95527004
  PAW double counting   =     83147.12935371   -83066.36175353
  entropy T*S    EENTRO =         0.00795566
  eigenvalues    EBANDS =       -34.84921809
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08945870 eV

  energy without entropy =      -11.09741436  energy(sigma->0) =      -11.09211059
  exchange ACFDT corr.  =         0.00315541  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6431: real time      0.6484
    SETDIJ:  cpu time      1.2202: real time      1.2254
    TRIAL :  cpu time     21.6616: real time     21.8352
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.4975: real time     21.6688
    CHARGE:  cpu time      0.0886: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     45.1126: real time     45.4689

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9918760E-05  (-0.7280624E-05)
 number of electron      12.0000000 magnetization       0.2306609
 augmentation part       -0.0034740 magnetization       0.0002393

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       253.31195565
  -Hartree energ DENC   =      -484.64568939
  -exchange      EXHF   =        26.35800539
  -V(xc)+E(xc)   XCENC  =       -66.95525494
  PAW double counting   =     83151.31810147   -83070.55051213
  entropy T*S    EENTRO =         0.00795446
  eigenvalues    EBANDS =       -34.84344935
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08946862 eV

  energy without entropy =      -11.09742308  energy(sigma->0) =      -11.09212011
  exchange ACFDT corr.  =         0.00315474  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9950


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5800       2 -70.3289       3 -70.3356       4 -70.5917
 
 
 
 E-fermi :   2.5875     XC(G=0):  -4.8060     alpha+bet : -8.1680

 Fermi energy:         2.5874791230

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2644      1.00000
      2     -10.1034      1.00000
      3      -8.0897      1.00000
      4      -5.5009      1.00000
      5      -2.1135      1.00000
      6       1.4206      1.00000
      7       4.4205     -0.00000
      8       6.4691     -0.00000
      9       6.5958     -0.00000
     10      10.6989      0.00000
     11      10.8282      0.00000
     12      15.6661      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4281      1.00000
      2      -9.2633      1.00000
      3      -7.2370      1.00000
      4      -4.6356      1.00000
      5      -1.2525      1.00000
      6       2.2859      1.02731
      7       5.1323     -0.00000
      8       7.1454     -0.00000
      9       7.2572     -0.00000
     10       9.1937      0.00000
     11      10.0040      0.00000
     12      11.3243      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4281      1.00000
      2      -9.2633      1.00000
      3      -7.2370      1.00000
      4      -4.6356      1.00000
      5      -1.2525      1.00000
      6       2.2859      1.02731
      7       5.1323     -0.00000
      8       7.1454     -0.00000
      9       7.2572     -0.00000
     10       9.1937      0.00000
     11      10.0040      0.00000
     12      11.3243      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4281      1.00000
      2      -9.2633      1.00000
      3      -7.2370      1.00000
      4      -4.6356      1.00000
      5      -1.2525      1.00000
      6       2.2859      1.02731
      7       5.1323     -0.00000
      8       7.1454     -0.00000
      9       7.2572     -0.00000
     10       9.1937      0.00000
     11      10.0040      0.00000
     12      11.3243      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.9164      1.00000
      2      -6.7385      1.00000
      3      -4.6762      1.00000
      4      -2.0827      1.00000
      5       1.1537      1.00000
      6       2.1893      1.00823
      7       3.3975     -0.00000
      8       4.8999     -0.00000
      9       5.3529     -0.00000
     10       7.3223     -0.00000
     11       7.6804     -0.00000
     12       9.2574      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9164      1.00000
      2      -6.7385      1.00000
      3      -4.6762      1.00000
      4      -2.0827      1.00000
      5       1.1537      1.00000
      6       2.1893      1.00823
      7       3.3975     -0.00000
      8       4.8999     -0.00000
      9       5.3529     -0.00000
     10       7.3223     -0.00000
     11       7.6804     -0.00000
     12       9.2572      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9164      1.00000
      2      -6.7385      1.00000
      3      -4.6762      1.00000
      4      -2.0827      1.00000
      5       1.1537      1.00000
      6       2.1893      1.00823
      7       3.3975     -0.00000
      8       4.8999     -0.00000
      9       5.3529     -0.00000
     10       7.3223     -0.00000
     11       7.6804     -0.00000
     12       9.2583      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7347      1.00000
      2      -3.7155      1.00000
      3      -2.5561      1.00000
      4      -2.5443      1.00000
      5      -0.7806      1.00000
      6       0.0771      1.00000
      7       2.1874      1.00797
      8       2.4084      1.01048
      9       5.1976     -0.00000
     10       5.5728     -0.00000
     11       8.1836      0.00000
     12       8.8267      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7347      1.00000
      2      -3.7155      1.00000
      3      -2.5561      1.00000
      4      -2.5443      1.00000
      5      -0.7806      1.00000
      6       0.0771      1.00000
      7       2.1874      1.00797
      8       2.4084      1.01048
      9       5.1976     -0.00000
     10       5.5728     -0.00000
     11       8.1836      0.00000
     12       8.8267      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7347      1.00000
      2      -3.7155      1.00000
      3      -2.5561      1.00000
      4      -2.5443      1.00000
      5      -0.7806      1.00000
      6       0.0771      1.00000
      7       2.1874      1.00797
      8       2.4084      1.01048
      9       5.1976     -0.00000
     10       5.5728     -0.00000
     11       8.1836      0.00000
     12       8.8267      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7533      1.00000
      2      -7.5809      1.00000
      3      -5.5281      1.00000
      4      -2.9165      1.00000
      5       0.4474      1.00000
      6       3.8223     -0.00000
      7       5.7925     -0.00000
      8       6.2638     -0.00000
      9       6.8460     -0.00000
     10       7.1326     -0.00000
     11       7.2395     -0.00000
     12       8.6761      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7533      1.00000
      2      -7.5809      1.00000
      3      -5.5281      1.00000
      4      -2.9165      1.00000
      5       0.4474      1.00000
      6       3.8223     -0.00000
      7       5.7925     -0.00000
      8       6.2638     -0.00000
      9       6.8460     -0.00000
     10       7.1326     -0.00000
     11       7.2395     -0.00000
     12       8.6761      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7533      1.00000
      2      -7.5809      1.00000
      3      -5.5281      1.00000
      4      -2.9165      1.00000
      5       0.4474      1.00000
      6       3.8223     -0.00000
      7       5.7925     -0.00000
      8       6.2638     -0.00000
      9       6.8460     -0.00000
     10       7.1326     -0.00000
     11       7.2395     -0.00000
     12       8.6761      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3905      1.00000
      2      -4.2092      1.00000
      3      -2.1422      1.00000
      4      -0.4583      1.00000
      5       0.2770      1.00000
      6       1.1756      1.00000
      7       2.9755     -0.00970
      8       3.7669     -0.00000
      9       4.5199     -0.00000
     10       5.3092     -0.00000
     11       6.0493     -0.00000
     12       7.2773     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3905      1.00000
      2      -4.2092      1.00000
      3      -2.1422      1.00000
      4      -0.4583      1.00000
      5       0.2770      1.00000
      6       1.1756      1.00000
      7       2.9755     -0.00970
      8       3.7669     -0.00000
      9       4.5199     -0.00000
     10       5.3092     -0.00000
     11       6.0493     -0.00000
     12       7.2773     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3905      1.00000
      2      -4.2092      1.00000
      3      -2.1422      1.00000
      4      -0.4583      1.00000
      5       0.2770      1.00000
      6       1.1756      1.00000
      7       2.9755     -0.00970
      8       3.7669     -0.00000
      9       4.5199     -0.00000
     10       5.3092     -0.00000
     11       6.0493     -0.00000
     12       7.2772     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3905      1.00000
      2      -4.2092      1.00000
      3      -2.1422      1.00000
      4      -0.4583      1.00000
      5       0.2770      1.00000
      6       1.1756      1.00000
      7       2.9755     -0.00970
      8       3.7669     -0.00000
      9       4.5199     -0.00000
     10       5.3092     -0.00000
     11       6.0493     -0.00000
     12       7.2773     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3905      1.00000
      2      -4.2092      1.00000
      3      -2.1422      1.00000
      4      -0.4583      1.00000
      5       0.2770      1.00000
      6       1.1756      1.00000
      7       2.9755     -0.00970
      8       3.7669     -0.00000
      9       4.5199     -0.00000
     10       5.3092     -0.00000
     11       6.0493     -0.00000
     12       7.2773     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3905      1.00000
      2      -4.2092      1.00000
      3      -2.1422      1.00000
      4      -0.4583      1.00000
      5       0.2770      1.00000
      6       1.1756      1.00000
      7       2.9755     -0.00970
      8       3.7669     -0.00000
      9       4.5199     -0.00000
     10       5.3092     -0.00000
     11       6.0493     -0.00000
     12       7.2773     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.2069      1.00000
      2      -1.1558      1.00000
      3      -1.1547      1.00000
      4      -0.1253      1.00000
      5      -0.1221      1.00000
      6      -0.0383      1.00000
      7       1.6913      1.00000
      8       1.6971      1.00000
      9       3.1744     -0.00014
     10       4.7591     -0.00000
     11       5.0033     -0.00000
     12       5.0085     -0.00000
 Fermi energy:         2.5874791230

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1711      1.00000
      2      -9.9967      1.00000
      3      -7.9609      1.00000
      4      -5.2724      1.00000
      5      -1.8796      1.00000
      6       2.1075      1.00179
      7       4.5304     -0.00000
      8       6.5379     -0.00000
      9       6.7350     -0.00000
     10      10.8029      0.00000
     11      10.9066      0.00000
     12      15.7115      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3378      1.00000
      2      -9.1616      1.00000
      3      -7.1181      1.00000
      4      -4.4243      1.00000
      5      -1.0523      1.00000
      6       2.8726     -0.03079
      7       5.2213     -0.00000
      8       7.2002     -0.00000
      9       7.3748     -0.00000
     10       9.2454      0.00000
     11      10.0567      0.00000
     12      11.4029      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3378      1.00000
      2      -9.1616      1.00000
      3      -7.1181      1.00000
      4      -4.4243      1.00000
      5      -1.0523      1.00000
      6       2.8726     -0.03079
      7       5.2213     -0.00000
      8       7.2002     -0.00000
      9       7.3748     -0.00000
     10       9.2454      0.00000
     11      10.0567      0.00000
     12      11.4029      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3378      1.00000
      2      -9.1616      1.00000
      3      -7.1181      1.00000
      4      -4.4243      1.00000
      5      -1.0523      1.00000
      6       2.8726     -0.03079
      7       5.2213     -0.00000
      8       7.2002     -0.00000
      9       7.3748     -0.00000
     10       9.2454      0.00000
     11      10.0567      0.00000
     12      11.4029      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8337      1.00000
      2      -6.6476      1.00000
      3      -4.5779      1.00000
      4      -1.9047      1.00000
      5       1.2556      1.00000
      6       2.2910      1.02841
      7       3.4683     -0.00000
      8       5.2119     -0.00000
      9       5.4245     -0.00000
     10       7.3607     -0.00000
     11       7.7877     -0.00000
     12       9.2812      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8337      1.00000
      2      -6.6476      1.00000
      3      -4.5779      1.00000
      4      -1.9047      1.00000
      5       1.2556      1.00000
      6       2.2910      1.02841
      7       3.4683     -0.00000
      8       5.2119     -0.00000
      9       5.4245     -0.00000
     10       7.3607     -0.00000
     11       7.7877     -0.00000
     12       9.2801      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8337      1.00000
      2      -6.6476      1.00000
      3      -4.5779      1.00000
      4      -1.9047      1.00000
      5       1.2556      1.00000
      6       2.2910      1.02841
      7       3.4683     -0.00000
      8       5.2119     -0.00000
      9       5.4245     -0.00000
     10       7.3607     -0.00000
     11       7.7877     -0.00000
     12       9.2807      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6749      1.00000
      2      -3.6313      1.00000
      3      -2.4924      1.00000
      4      -2.4508      1.00000
      5      -0.7048      1.00000
      6       0.1475      1.00000
      7       2.2871      1.02755
      8       2.6441      0.27202
      9       5.2829     -0.00000
     10       5.6719     -0.00000
     11       8.3687      0.00000
     12       9.0178      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6749      1.00000
      2      -3.6313      1.00000
      3      -2.4924      1.00000
      4      -2.4508      1.00000
      5      -0.7048      1.00000
      6       0.1475      1.00000
      7       2.2871      1.02755
      8       2.6441      0.27203
      9       5.2829     -0.00000
     10       5.6719     -0.00000
     11       8.3687      0.00000
     12       9.0178      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6749      1.00000
      2      -3.6313      1.00000
      3      -2.4924      1.00000
      4      -2.4508      1.00000
      5      -0.7048      1.00000
      6       0.1475      1.00000
      7       2.2871      1.02755
      8       2.6441      0.27203
      9       5.2829     -0.00000
     10       5.6719     -0.00000
     11       8.3687      0.00000
     12       9.0177      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6684      1.00000
      2      -7.4875      1.00000
      3      -5.4255      1.00000
      4      -2.7336      1.00000
      5       0.5898      1.00000
      6       4.2165     -0.00000
      7       5.8601     -0.00000
      8       6.3247     -0.00000
      9       6.8842     -0.00000
     10       7.1849     -0.00000
     11       7.3024     -0.00000
     12       8.7063      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6684      1.00000
      2      -7.4875      1.00000
      3      -5.4255      1.00000
      4      -2.7336      1.00000
      5       0.5898      1.00000
      6       4.2165     -0.00000
      7       5.8601     -0.00000
      8       6.3247     -0.00000
      9       6.8842     -0.00000
     10       7.1849     -0.00000
     11       7.3024     -0.00000
     12       8.7063      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6684      1.00000
      2      -7.4875      1.00000
      3      -5.4255      1.00000
      4      -2.7336      1.00000
      5       0.5898      1.00000
      6       4.2165     -0.00000
      7       5.8601     -0.00000
      8       6.3247     -0.00000
      9       6.8842     -0.00000
     10       7.1849     -0.00000
     11       7.3024     -0.00000
     12       8.7063      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3148      1.00000
      2      -4.1283      1.00000
      3      -2.0580      1.00000
      4      -0.3766      1.00000
      5       0.3586      1.00000
      6       1.2913      1.00000
      7       3.0396     -0.00317
      8       3.8487     -0.00000
      9       4.6182     -0.00000
     10       5.3902     -0.00000
     11       6.1491     -0.00000
     12       7.4878     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3148      1.00000
      2      -4.1283      1.00000
      3      -2.0580      1.00000
      4      -0.3766      1.00000
      5       0.3586      1.00000
      6       1.2913      1.00000
      7       3.0396     -0.00317
      8       3.8487     -0.00000
      9       4.6182     -0.00000
     10       5.3902     -0.00000
     11       6.1491     -0.00000
     12       7.4884     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3148      1.00000
      2      -4.1283      1.00000
      3      -2.0580      1.00000
      4      -0.3766      1.00000
      5       0.3586      1.00000
      6       1.2913      1.00000
      7       3.0396     -0.00317
      8       3.8487     -0.00000
      9       4.6182     -0.00000
     10       5.3902     -0.00000
     11       6.1491     -0.00000
     12       7.4885     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3148      1.00000
      2      -4.1283      1.00000
      3      -2.0580      1.00000
      4      -0.3766      1.00000
      5       0.3586      1.00000
      6       1.2913      1.00000
      7       3.0396     -0.00317
      8       3.8487     -0.00000
      9       4.6182     -0.00000
     10       5.3902     -0.00000
     11       6.1491     -0.00000
     12       7.4885     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3148      1.00000
      2      -4.1283      1.00000
      3      -2.0580      1.00000
      4      -0.3766      1.00000
      5       0.3586      1.00000
      6       1.2913      1.00000
      7       3.0396     -0.00317
      8       3.8487     -0.00000
      9       4.6182     -0.00000
     10       5.3902     -0.00000
     11       6.1491     -0.00000
     12       7.4884     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3148      1.00000
      2      -4.1283      1.00000
      3      -2.0580      1.00000
      4      -0.3766      1.00000
      5       0.3586      1.00000
      6       1.2913      1.00000
      7       3.0396     -0.00317
      8       3.8487     -0.00000
      9       4.6182     -0.00000
     10       5.3902     -0.00000
     11       6.1491     -0.00000
     12       7.4912     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1617      1.00000
      2      -1.0761      1.00000
      3      -1.0753      1.00000
      4      -0.0422      1.00000
      5      -0.0396      1.00000
      6       0.0032      1.00000
      7       1.7401      1.00000
      8       1.7449      1.00000
      9       3.2521     -0.00001
     10       4.8593     -0.00000
     11       5.1309     -0.00000
     12       5.1375     -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
  8.089  13.809  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000
 13.809  23.568  -0.000  -0.003  -0.000  -0.000  -0.008  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.879  -0.000   0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.774   0.000   0.000
 -0.005  -0.008   0.000   5.470  -0.000   0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.088  13.807  -0.000  -0.002   0.000   0.000  -0.005   0.000
 13.807  23.565  -0.000  -0.003   0.000   0.000  -0.009   0.000
 -0.000  -0.000   1.878   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.879  -0.000   0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.773   0.000   0.000
 -0.005  -0.009   0.000   5.469  -0.000   0.000  15.780  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.773
 total augmentation occupancy for first ion, spin component:           1
115.812 -61.855  -0.000  -0.280   0.000   0.000   0.010  -0.000
-61.855  33.037   0.000   0.140  -0.000  -0.000  -0.004   0.000
 -0.000   0.000   2.065  -0.000  -0.000  -0.320   0.000   0.000
 -0.280   0.140  -0.000   1.663   0.000   0.000  -0.255  -0.000
  0.000  -0.000  -0.000   0.000   2.065   0.000  -0.000  -0.320
  0.000  -0.000  -0.320   0.000   0.000   0.050  -0.000  -0.000
  0.010  -0.004   0.000  -0.255  -0.000  -0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.320  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.045   0.018  -0.000   0.140   0.000   0.000  -0.021  -0.000
  0.018  -0.007   0.000  -0.074  -0.000  -0.000   0.011   0.000
 -0.000   0.000   0.016  -0.000   0.000  -0.002   0.000  -0.000
  0.140  -0.074  -0.000   0.165   0.000   0.000  -0.024  -0.000
  0.000  -0.000   0.000   0.000   0.016  -0.000  -0.000  -0.002
  0.000  -0.000  -0.002   0.000  -0.000   0.000  -0.000   0.000
 -0.021   0.011   0.000  -0.024  -0.000  -0.000   0.003   0.000
 -0.000   0.000  -0.000  -0.000  -0.002   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.6945: real time     17.8194
    FORNL :  cpu time      0.3063: real time      0.3103
    FORCOR:  cpu time      1.8718: real time      1.8821
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.709E-06 0.238E-06 0.152E+03   0.474E-13 0.280E-13 -.151E+03   -.539E-06 -.304E-06 -.819E+00
   -.426E-06 0.715E-06 0.489E+02   -.124E-12 -.718E-13 -.499E+02   0.146E-06 -.186E-06 0.108E+01
   0.147E-05 -.104E-05 -.490E+02   0.123E-12 0.735E-13 0.501E+02   -.152E-05 0.814E-06 -.102E+01
   -.313E-06 -.185E-06 -.152E+03   -.459E-13 -.249E-13 0.151E+03   0.305E-06 0.196E-06 0.780E+00
 -----------------------------------------------------------------------------------------------
   0.127E-05 -.458E-06 0.216E-02   0.721E-15 0.484E-14 0.000E+00   -.160E-05 0.520E-06 0.153E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000     -0.041861
      1.42873      0.82488      2.35926        -0.000001      0.000000      0.005591
      2.85746      1.64976      4.76753         0.000001      0.000000      0.018618
      0.00000      0.00000      7.13293         0.000000      0.000000      0.017652
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.018594


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08946862 eV

  energy  without entropy=      -11.09742308  energy(sigma->0) =      -11.09212011
 
 d Force = 0.4005234E-05[-0.763E-05, 0.156E-04]  d Energy = 0.4707923E-05-0.703E-06
 d Force = 0.1004294E+00[ 0.100E+00, 0.100E+00]  d Ewald  = 0.1004294E+00 0.404E-09


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


    POTLOK:  cpu time      1.8737: real time      1.8848


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.333E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.4247
 eigenvalue spectrum of G is  1.4247


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


    WAVPRE:  cpu time      0.0053: real time      0.0530
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0164: real time      0.0165
    POTLOK:  cpu time      1.8737: real time      1.8847
    EDDIAG:  cpu time     21.5285: real time     21.6984
    CHARGE:  cpu time      0.0879: real time      0.0889
 writing wavefunctions
     LOOP+:  cpu time    137.7659: real time    139.0355


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


    POTLOK:  cpu time      0.6444: real time      0.6498
    SETDIJ:  cpu time      1.2282: real time      1.2335
    TRIAL :  cpu time     21.6171: real time     21.7897
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0892: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.5820: real time     23.7667

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5882321E-06  (-0.9813690E-04)
 number of electron      12.0000000 magnetization       0.2307942
 augmentation part       -0.0034817 magnetization       0.0002400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       253.15296731
  -Hartree energ DENC   =      -484.54195229
  -exchange      EXHF   =        26.35735612
  -V(xc)+E(xc)   XCENC  =       -66.95547114
  PAW double counting   =     83150.96096009   -83070.19334226
  entropy T*S    EENTRO =         0.00796608
  eigenvalues    EBANDS =       -34.78737253
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08945812 eV

  energy without entropy =      -11.09742420  energy(sigma->0) =      -11.09211348
  exchange ACFDT corr.  =         0.00316200  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6480
    SETDIJ:  cpu time      1.2284: real time      1.2340
    TRIAL :  cpu time     21.6605: real time     21.8333
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0895: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.6229: real time     23.8072

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2991481E-04  (-0.1412995E-04)
 number of electron      12.0000000 magnetization       0.2307889
 augmentation part       -0.0034791 magnetization       0.0002396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       253.15296731
  -Hartree energ DENC   =      -484.50249805
  -exchange      EXHF   =        26.35715837
  -V(xc)+E(xc)   XCENC  =       -66.95553768
  PAW double counting   =     83153.12614492   -83072.35852622
  entropy T*S    EENTRO =         0.00796686
  eigenvalues    EBANDS =       -34.82659591
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08948803 eV

  energy without entropy =      -11.09745489  energy(sigma->0) =      -11.09214365
  exchange ACFDT corr.  =         0.00316260  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6487
    SETDIJ:  cpu time      1.2351: real time      1.2405
    TRIAL :  cpu time     21.6779: real time     21.8506
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0889: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time     23.6467: real time     23.8310

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1065929E-04  (-0.2696311E-04)
 number of electron      12.0000000 magnetization       0.2308024
 augmentation part       -0.0034765 magnetization       0.0002393

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       253.15296731
  -Hartree energ DENC   =      -484.47404480
  -exchange      EXHF   =        26.35699038
  -V(xc)+E(xc)   XCENC  =       -66.95559364
  PAW double counting   =     83156.85701314   -83076.08938925
  entropy T*S    EENTRO =         0.00796522
  eigenvalues    EBANDS =       -34.85484185
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08949869 eV

  energy without entropy =      -11.09746391  energy(sigma->0) =      -11.09215376
  exchange ACFDT corr.  =         0.00316267  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6486
    SETDIJ:  cpu time      1.2221: real time      1.2274
    TRIAL :  cpu time     21.6108: real time     21.7814
    CORREC:  cpu time      0.0008: real time      0.0008
    EDDIAG:  cpu time     21.5180: real time     21.6880
    CHARGE:  cpu time      0.0890: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     45.0849: real time     45.4370

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8162082E-05  (-0.6157250E-05)
 number of electron      12.0000000 magnetization       0.2308209
 augmentation part       -0.0034739 magnetization       0.0002391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       253.15296731
  -Hartree energ DENC   =      -484.47404336
  -exchange      EXHF   =        26.35697328
  -V(xc)+E(xc)   XCENC  =       -66.95561017
  PAW double counting   =     83161.61019818   -83080.84256071
  entropy T*S    EENTRO =         0.00796319
  eigenvalues    EBANDS =       -34.85479779
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08950685 eV

  energy without entropy =      -11.09747004  energy(sigma->0) =      -11.09216125
  exchange ACFDT corr.  =         0.00316218  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1239


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5720       2 -70.3279       3 -70.3427       4 -70.5991
 
 
 
 E-fermi :   2.5875     XC(G=0):  -4.8061     alpha+bet : -8.1680

 Fermi energy:         2.5874910530

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2656      1.00000
      2     -10.1042      1.00000
      3      -8.0902      1.00000
      4      -5.5024      1.00000
      5      -2.1142      1.00000
      6       1.4191      1.00000
      7       4.4209     -0.00000
      8       6.4697     -0.00000
      9       6.5965     -0.00000
     10      10.6986      0.00000
     11      10.8290      0.00000
     12      15.6649      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4293      1.00000
      2      -9.2642      1.00000
      3      -7.2374      1.00000
      4      -4.6371      1.00000
      5      -1.2532      1.00000
      6       2.2844      1.02716
      7       5.1327     -0.00000
      8       7.1460     -0.00000
      9       7.2578     -0.00000
     10       9.1926      0.00000
     11      10.0030      0.00000
     12      11.3239      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4293      1.00000
      2      -9.2642      1.00000
      3      -7.2374      1.00000
      4      -4.6371      1.00000
      5      -1.2532      1.00000
      6       2.2844      1.02716
      7       5.1327     -0.00000
      8       7.1460     -0.00000
      9       7.2578     -0.00000
     10       9.1926      0.00000
     11      10.0030      0.00000
     12      11.3239      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4293      1.00000
      2      -9.2642      1.00000
      3      -7.2374      1.00000
      4      -4.6371      1.00000
      5      -1.2532      1.00000
      6       2.2844      1.02716
      7       5.1327     -0.00000
      8       7.1460     -0.00000
      9       7.2578     -0.00000
     10       9.1926      0.00000
     11      10.0030      0.00000
     12      11.3239      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.9175      1.00000
      2      -6.7394      1.00000
      3      -4.6766      1.00000
      4      -2.0842      1.00000
      5       1.1528      1.00000
      6       2.1883      1.00845
      7       3.3965     -0.00000
      8       4.8984     -0.00000
      9       5.3522     -0.00000
     10       7.3226     -0.00000
     11       7.6791     -0.00000
     12       9.2578      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9175      1.00000
      2      -6.7394      1.00000
      3      -4.6766      1.00000
      4      -2.0842      1.00000
      5       1.1528      1.00000
      6       2.1883      1.00845
      7       3.3965     -0.00000
      8       4.8984     -0.00000
      9       5.3522     -0.00000
     10       7.3226     -0.00000
     11       7.6791     -0.00000
     12       9.2577      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9175      1.00000
      2      -6.7394      1.00000
      3      -4.6766      1.00000
      4      -2.0842      1.00000
      5       1.1528      1.00000
      6       2.1883      1.00845
      7       3.3965     -0.00000
      8       4.8984     -0.00000
      9       5.3522     -0.00000
     10       7.3226     -0.00000
     11       7.6791     -0.00000
     12       9.2587      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7359      1.00000
      2      -3.7166      1.00000
      3      -2.5573      1.00000
      4      -2.5451      1.00000
      5      -0.7811      1.00000
      6       0.0767      1.00000
      7       2.1862      1.00795
      8       2.4064      1.01068
      9       5.1969     -0.00000
     10       5.5717     -0.00000
     11       8.1822      0.00000
     12       8.8254      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7359      1.00000
      2      -3.7166      1.00000
      3      -2.5573      1.00000
      4      -2.5451      1.00000
      5      -0.7811      1.00000
      6       0.0767      1.00000
      7       2.1862      1.00795
      8       2.4064      1.01068
      9       5.1969     -0.00000
     10       5.5717     -0.00000
     11       8.1822      0.00000
     12       8.8254      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7359      1.00000
      2      -3.7166      1.00000
      3      -2.5573      1.00000
      4      -2.5451      1.00000
      5      -0.7811      1.00000
      6       0.0767      1.00000
      7       2.1862      1.00795
      8       2.4064      1.01068
      9       5.1969     -0.00000
     10       5.5717     -0.00000
     11       8.1822      0.00000
     12       8.8254      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7545      1.00000
      2      -7.5818      1.00000
      3      -5.5286      1.00000
      4      -2.9180      1.00000
      5       0.4466      1.00000
      6       3.8210     -0.00000
      7       5.7917     -0.00000
      8       6.2628     -0.00000
      9       6.8462     -0.00000
     10       7.1320     -0.00000
     11       7.2380     -0.00000
     12       8.6745      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7545      1.00000
      2      -7.5818      1.00000
      3      -5.5286      1.00000
      4      -2.9180      1.00000
      5       0.4466      1.00000
      6       3.8210     -0.00000
      7       5.7917     -0.00000
      8       6.2628     -0.00000
      9       6.8462     -0.00000
     10       7.1320     -0.00000
     11       7.2380     -0.00000
     12       8.6745      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7545      1.00000
      2      -7.5818      1.00000
      3      -5.5286      1.00000
      4      -2.9180      1.00000
      5       0.4466      1.00000
      6       3.8210     -0.00000
      7       5.7917     -0.00000
      8       6.2628     -0.00000
      9       6.8462     -0.00000
     10       7.1320     -0.00000
     11       7.2380     -0.00000
     12       8.6745      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3917      1.00000
      2      -4.2101      1.00000
      3      -2.1426      1.00000
      4      -0.4596      1.00000
      5       0.2758      1.00000
      6       1.1746      1.00000
      7       2.9750     -0.00954
      8       3.7660     -0.00000
      9       4.5187     -0.00000
     10       5.3081     -0.00000
     11       6.0484     -0.00000
     12       7.2752     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3917      1.00000
      2      -4.2101      1.00000
      3      -2.1426      1.00000
      4      -0.4596      1.00000
      5       0.2758      1.00000
      6       1.1746      1.00000
      7       2.9750     -0.00954
      8       3.7660     -0.00000
      9       4.5187     -0.00000
     10       5.3081     -0.00000
     11       6.0484     -0.00000
     12       7.2752     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3917      1.00000
      2      -4.2101      1.00000
      3      -2.1426      1.00000
      4      -0.4596      1.00000
      5       0.2758      1.00000
      6       1.1746      1.00000
      7       2.9750     -0.00954
      8       3.7660     -0.00000
      9       4.5187     -0.00000
     10       5.3081     -0.00000
     11       6.0484     -0.00000
     12       7.2752     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3917      1.00000
      2      -4.2101      1.00000
      3      -2.1426      1.00000
      4      -0.4596      1.00000
      5       0.2758      1.00000
      6       1.1746      1.00000
      7       2.9750     -0.00954
      8       3.7660     -0.00000
      9       4.5187     -0.00000
     10       5.3081     -0.00000
     11       6.0484     -0.00000
     12       7.2752     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3917      1.00000
      2      -4.2101      1.00000
      3      -2.1426      1.00000
      4      -0.4596      1.00000
      5       0.2758      1.00000
      6       1.1746      1.00000
      7       2.9750     -0.00954
      8       3.7660     -0.00000
      9       4.5187     -0.00000
     10       5.3081     -0.00000
     11       6.0484     -0.00000
     12       7.2752     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3917      1.00000
      2      -4.2101      1.00000
      3      -2.1426      1.00000
      4      -0.4596      1.00000
      5       0.2758      1.00000
      6       1.1746      1.00000
      7       2.9750     -0.00954
      8       3.7660     -0.00000
      9       4.5187     -0.00000
     10       5.3081     -0.00000
     11       6.0484     -0.00000
     12       7.2752     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.2082      1.00000
      2      -1.1571      1.00000
      3      -1.1556      1.00000
      4      -0.1253      1.00000
      5      -0.1235      1.00000
      6      -0.0399      1.00000
      7       1.6875      1.00000
      8       1.7002      1.00000
      9       3.1739     -0.00013
     10       4.7585     -0.00000
     11       4.9998     -0.00000
     12       5.0078     -0.00000
 Fermi energy:         2.5874910530

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1722      1.00000
      2      -9.9975      1.00000
      3      -7.9613      1.00000
      4      -5.2737      1.00000
      5      -1.8804      1.00000
      6       2.1060      1.00177
      7       4.5310     -0.00000
      8       6.5385     -0.00000
      9       6.7355     -0.00000
     10      10.8026      0.00000
     11      10.9074      0.00000
     12      15.7108      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3389      1.00000
      2      -9.1624      1.00000
      3      -7.1184      1.00000
      4      -4.4256      1.00000
      5      -1.0531      1.00000
      6       2.8712     -0.03091
      7       5.2220     -0.00000
      8       7.2009     -0.00000
      9       7.3752     -0.00000
     10       9.2443      0.00000
     11      10.0558      0.00000
     12      11.4025      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3389      1.00000
      2      -9.1624      1.00000
      3      -7.1184      1.00000
      4      -4.4256      1.00000
      5      -1.0531      1.00000
      6       2.8712     -0.03091
      7       5.2220     -0.00000
      8       7.2009     -0.00000
      9       7.3752     -0.00000
     10       9.2443      0.00000
     11      10.0558      0.00000
     12      11.4025      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3389      1.00000
      2      -9.1624      1.00000
      3      -7.1184      1.00000
      4      -4.4256      1.00000
      5      -1.0531      1.00000
      6       2.8712     -0.03091
      7       5.2220     -0.00000
      8       7.2009     -0.00000
      9       7.3752     -0.00000
     10       9.2443      0.00000
     11      10.0558      0.00000
     12      11.4025      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8348      1.00000
      2      -6.6485      1.00000
      3      -4.5782      1.00000
      4      -1.9060      1.00000
      5       1.2547      1.00000
      6       2.2900      1.02877
      7       3.4674     -0.00000
      8       5.2107     -0.00000
      9       5.4237     -0.00000
     10       7.3612     -0.00000
     11       7.7866     -0.00000
     12       9.2817      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8348      1.00000
      2      -6.6485      1.00000
      3      -4.5782      1.00000
      4      -1.9060      1.00000
      5       1.2547      1.00000
      6       2.2900      1.02877
      7       3.4674     -0.00000
      8       5.2107     -0.00000
      9       5.4237     -0.00000
     10       7.3612     -0.00000
     11       7.7866     -0.00000
     12       9.2807      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8348      1.00000
      2      -6.6485      1.00000
      3      -4.5782      1.00000
      4      -1.9060      1.00000
      5       1.2547      1.00000
      6       2.2900      1.02877
      7       3.4674     -0.00000
      8       5.2107     -0.00000
      9       5.4237     -0.00000
     10       7.3612     -0.00000
     11       7.7866     -0.00000
     12       9.2812      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6761      1.00000
      2      -3.6323      1.00000
      3      -2.4936      1.00000
      4      -2.4513      1.00000
      5      -0.7051      1.00000
      6       0.1472      1.00000
      7       2.2860      1.02753
      8       2.6426      0.27031
      9       5.2823     -0.00000
     10       5.6709     -0.00000
     11       8.3673      0.00000
     12       9.0166      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6761      1.00000
      2      -3.6323      1.00000
      3      -2.4936      1.00000
      4      -2.4513      1.00000
      5      -0.7051      1.00000
      6       0.1472      1.00000
      7       2.2860      1.02753
      8       2.6426      0.27032
      9       5.2823     -0.00000
     10       5.6709     -0.00000
     11       8.3673      0.00000
     12       9.0166      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6761      1.00000
      2      -3.6323      1.00000
      3      -2.4936      1.00000
      4      -2.4513      1.00000
      5      -0.7051      1.00000
      6       0.1472      1.00000
      7       2.2860      1.02753
      8       2.6426      0.27031
      9       5.2823     -0.00000
     10       5.6709     -0.00000
     11       8.3673      0.00000
     12       9.0166      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6695      1.00000
      2      -7.4883      1.00000
      3      -5.4258      1.00000
      4      -2.7350      1.00000
      5       0.5890      1.00000
      6       4.2152     -0.00000
      7       5.8593     -0.00000
      8       6.3237     -0.00000
      9       6.8845     -0.00000
     10       7.1843     -0.00000
     11       7.3011     -0.00000
     12       8.7046      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6695      1.00000
      2      -7.4883      1.00000
      3      -5.4258      1.00000
      4      -2.7350      1.00000
      5       0.5890      1.00000
      6       4.2152     -0.00000
      7       5.8593     -0.00000
      8       6.3237     -0.00000
      9       6.8845     -0.00000
     10       7.1843     -0.00000
     11       7.3011     -0.00000
     12       8.7046      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6695      1.00000
      2      -7.4883      1.00000
      3      -5.4258      1.00000
      4      -2.7350      1.00000
      5       0.5890      1.00000
      6       4.2152     -0.00000
      7       5.8593     -0.00000
      8       6.3237     -0.00000
      9       6.8845     -0.00000
     10       7.1843     -0.00000
     11       7.3011     -0.00000
     12       8.7046      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3159      1.00000
      2      -4.1292      1.00000
      3      -2.0583      1.00000
      4      -0.3778      1.00000
      5       0.3574      1.00000
      6       1.2904      1.00000
      7       3.0392     -0.00310
      8       3.8477     -0.00000
      9       4.6171     -0.00000
     10       5.3892     -0.00000
     11       6.1482     -0.00000
     12       7.4853     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3159      1.00000
      2      -4.1292      1.00000
      3      -2.0583      1.00000
      4      -0.3778      1.00000
      5       0.3574      1.00000
      6       1.2904      1.00000
      7       3.0392     -0.00310
      8       3.8477     -0.00000
      9       4.6171     -0.00000
     10       5.3892     -0.00000
     11       6.1482     -0.00000
     12       7.4859     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3159      1.00000
      2      -4.1292      1.00000
      3      -2.0583      1.00000
      4      -0.3778      1.00000
      5       0.3574      1.00000
      6       1.2904      1.00000
      7       3.0392     -0.00310
      8       3.8477     -0.00000
      9       4.6171     -0.00000
     10       5.3892     -0.00000
     11       6.1482     -0.00000
     12       7.4860     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3159      1.00000
      2      -4.1292      1.00000
      3      -2.0583      1.00000
      4      -0.3778      1.00000
      5       0.3574      1.00000
      6       1.2904      1.00000
      7       3.0392     -0.00310
      8       3.8477     -0.00000
      9       4.6171     -0.00000
     10       5.3892     -0.00000
     11       6.1482     -0.00000
     12       7.4860     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3159      1.00000
      2      -4.1292      1.00000
      3      -2.0583      1.00000
      4      -0.3778      1.00000
      5       0.3574      1.00000
      6       1.2904      1.00000
      7       3.0392     -0.00310
      8       3.8477     -0.00000
      9       4.6171     -0.00000
     10       5.3892     -0.00000
     11       6.1482     -0.00000
     12       7.4859     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3159      1.00000
      2      -4.1292      1.00000
      3      -2.0583      1.00000
      4      -0.3778      1.00000
      5       0.3574      1.00000
      6       1.2904      1.00000
      7       3.0392     -0.00310
      8       3.8477     -0.00000
      9       4.6171     -0.00000
     10       5.3892     -0.00000
     11       6.1482     -0.00000
     12       7.4886     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1630      1.00000
      2      -1.0772      1.00000
      3      -1.0762      1.00000
      4      -0.0425      1.00000
      5      -0.0405      1.00000
      6       0.0016      1.00000
      7       1.7365      1.00000
      8       1.7480      1.00000
      9       3.2517     -0.00001
     10       4.8587     -0.00000
     11       5.1278     -0.00000
     12       5.1370     -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
  8.088  13.808  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000
 13.808  23.567  -0.000  -0.003  -0.000  -0.000  -0.008  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.879   0.000   0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.774   0.000   0.000
 -0.005  -0.008   0.000   5.470   0.000   0.000  15.782   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.088  13.807  -0.000  -0.002   0.000  -0.000  -0.005   0.000
 13.807  23.564  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 -0.000  -0.000   1.878   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.879  -0.000   0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.772   0.000   0.000
 -0.005  -0.009   0.000   5.469  -0.000   0.000  15.780  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.772
 total augmentation occupancy for first ion, spin component:           1
115.815 -61.856   0.000  -0.282   0.000  -0.000   0.010  -0.000
-61.856  33.037  -0.000   0.141  -0.000   0.000  -0.004   0.000
  0.000  -0.000   2.065   0.000  -0.000  -0.320  -0.000   0.000
 -0.282   0.141   0.000   1.663  -0.000  -0.000  -0.255   0.000
  0.000  -0.000  -0.000  -0.000   2.065   0.000   0.000  -0.320
 -0.000   0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
  0.010  -0.004  -0.000  -0.255   0.000   0.000   0.039  -0.000
 -0.000   0.000   0.000   0.000  -0.320  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.046   0.019   0.000   0.140  -0.000  -0.000  -0.021   0.000
  0.019  -0.007  -0.000  -0.074   0.000  -0.000   0.011  -0.000
  0.000  -0.000   0.016  -0.000   0.000  -0.002   0.000  -0.000
  0.140  -0.074  -0.000   0.165  -0.000   0.000  -0.024  -0.000
 -0.000   0.000   0.000  -0.000   0.016  -0.000   0.000  -0.002
 -0.000  -0.000  -0.002   0.000  -0.000   0.000  -0.000   0.000
 -0.021   0.011   0.000  -0.024   0.000  -0.000   0.003   0.000
  0.000  -0.000  -0.000  -0.000  -0.002   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.7106: real time     17.8349
    FORNL :  cpu time      0.3035: real time      0.3079
    FORCOR:  cpu time      1.8771: real time      1.8878
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.647E-06 -.724E-07 0.152E+03   0.430E-13 0.265E-13 -.151E+03   -.527E-06 0.119E-06 -.817E+00
   -.279E-05 0.368E-06 0.488E+02   -.119E-12 -.656E-13 -.499E+02   0.338E-05 -.630E-06 0.106E+01
   0.282E-06 -.117E-06 -.490E+02   0.119E-12 0.734E-13 0.500E+02   -.116E-05 0.404E-06 -.103E+01
   0.190E-05 -.539E-06 -.152E+03   -.427E-13 -.294E-13 0.151E+03   -.269E-05 0.102E-05 0.780E+00
 -----------------------------------------------------------------------------------------------
   0.340E-06 -.297E-06 -.845E-02   0.721E-15 0.484E-14 0.000E+00   -.995E-06 0.910E-06 -.119E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000     -0.033101
      1.42873      0.82488      2.35943         0.000000     -0.000001     -0.003672
      2.85746      1.64976      4.76839         0.000000      0.000001      0.008470
      0.00000      0.00000      7.13375        -0.000000      0.000000      0.028303
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000001     -0.021185


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08950685 eV

  energy  without entropy=      -11.09747004  energy(sigma->0) =      -11.09216125
 
 d Force = 0.3074368E-04[ 0.300E-04, 0.315E-04]  d Energy = 0.3822919E-04-0.749E-05
 d Force = 0.1589883E+00[ 0.159E+00, 0.159E+00]  d Ewald  = 0.1589883E+00-0.127E-09


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


    POTLOK:  cpu time      1.8736: real time      1.8842


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.428E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.1069
 eigenvalue spectrum of G is  0.1069


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


    WAVPRE:  cpu time      0.0053: real time      0.0867
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0166: real time      0.0167
    POTLOK:  cpu time      1.8657: real time      1.8767
    EDDIAG:  cpu time     21.5437: real time     21.7137
    CHARGE:  cpu time      0.0885: real time      0.0894
 writing wavefunctions
     LOOP+:  cpu time    161.4191: real time    162.9689


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


    POTLOK:  cpu time      0.6452: real time      0.6504
    SETDIJ:  cpu time      1.2306: real time      1.2363
    TRIAL :  cpu time     21.6240: real time     21.7963
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0894: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.5920: real time     23.7769

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3434715E-03  (-0.1124429E-02)
 number of electron      12.0000000 magnetization       0.2308794
 augmentation part       -0.0034749 magnetization       0.0002389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       253.11074490
  -Hartree energ DENC   =      -484.49015780
  -exchange      EXHF   =        26.35695334
  -V(xc)+E(xc)   XCENC  =       -66.95559819
  PAW double counting   =     83166.47481930   -83085.70717326
  entropy T*S    EENTRO =         0.00796870
  eigenvalues    EBANDS =       -34.79614460
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08915522 eV

  energy without entropy =      -11.09712391  energy(sigma->0) =      -11.09181145
  exchange ACFDT corr.  =         0.00316581  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6487
    SETDIJ:  cpu time      1.2338: real time      1.2391
    TRIAL :  cpu time     21.6495: real time     21.8213
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0886: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     23.6169: real time     23.8001

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2478277E-03  (-0.3247313E-04)
 number of electron      12.0000000 magnetization       0.2308662
 augmentation part       -0.0034736 magnetization       0.0002385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       253.11074490
  -Hartree energ DENC   =      -484.46364269
  -exchange      EXHF   =        26.35683785
  -V(xc)+E(xc)   XCENC  =       -66.95563856
  PAW double counting   =     83168.27916707   -83087.51152230
  entropy T*S    EENTRO =         0.00797025
  eigenvalues    EBANDS =       -34.82275117
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08940305 eV

  energy without entropy =      -11.09737330  energy(sigma->0) =      -11.09205980
  exchange ACFDT corr.  =         0.00316579  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6489
    SETDIJ:  cpu time      1.2300: real time      1.2354
    TRIAL :  cpu time     21.6682: real time     21.8402
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0886: real time      0.0896
    --------------------------------------------
      LOOP:  cpu time     23.6322: real time     23.8157

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2951492E-04  (-0.2887746E-03)
 number of electron      12.0000000 magnetization       0.2308638
 augmentation part       -0.0034723 magnetization       0.0002383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       253.11074490
  -Hartree energ DENC   =      -484.44350445
  -exchange      EXHF   =        26.35672994
  -V(xc)+E(xc)   XCENC  =       -66.95567824
  PAW double counting   =     83170.88651202   -83090.11886925
  entropy T*S    EENTRO =         0.00797097
  eigenvalues    EBANDS =       -34.84277089
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08943256 eV

  energy without entropy =      -11.09740353  energy(sigma->0) =      -11.09208955
  exchange ACFDT corr.  =         0.00316608  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6483
    SETDIJ:  cpu time      1.2303: real time      1.2356
    TRIAL :  cpu time     21.6802: real time     21.8520
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0895: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.6445: real time     23.8278

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5320583E-04  (-0.1856247E-04)
 number of electron      12.0000000 magnetization       0.2308731
 augmentation part       -0.0034708 magnetization       0.0002382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       253.11074490
  -Hartree energ DENC   =      -484.44162697
  -exchange      EXHF   =        26.35668834
  -V(xc)+E(xc)   XCENC  =       -66.95569605
  PAW double counting   =     83173.95275732   -83093.18510515
  entropy T*S    EENTRO =         0.00796994
  eigenvalues    EBANDS =       -34.84465229
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08948577 eV

  energy without entropy =      -11.09745570  energy(sigma->0) =      -11.09214241
  exchange ACFDT corr.  =         0.00316632  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6481
    SETDIJ:  cpu time      1.2228: real time      1.2281
    TRIAL :  cpu time     21.6551: real time     21.8261
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0893: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.6114: real time     23.7939

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1620375E-04  (-0.7272441E-04)
 number of electron      12.0000000 magnetization       0.2308830
 augmentation part       -0.0034695 magnetization       0.0002380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       253.11074490
  -Hartree energ DENC   =      -484.44990738
  -exchange      EXHF   =        26.35670587
  -V(xc)+E(xc)   XCENC  =       -66.95569197
  PAW double counting   =     83177.33416655   -83096.56652495
  entropy T*S    EENTRO =         0.00796884
  eigenvalues    EBANDS =       -34.83639808
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08950197 eV

  energy without entropy =      -11.09747081  energy(sigma->0) =      -11.09215825
  exchange ACFDT corr.  =         0.00316608  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6429: real time      0.6481
    SETDIJ:  cpu time      1.2305: real time      1.2358
    TRIAL :  cpu time     21.6717: real time     21.8440
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.6357: real time     23.8193

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1066343E-04  (-0.7499896E-05)
 number of electron      12.0000000 magnetization       0.2308864
 augmentation part       -0.0034681 magnetization       0.0002380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       253.11074490
  -Hartree energ DENC   =      -484.45634152
  -exchange      EXHF   =        26.35673243
  -V(xc)+E(xc)   XCENC  =       -66.95568324
  PAW double counting   =     83180.61175789   -83099.84411909
  entropy T*S    EENTRO =         0.00796891
  eigenvalues    EBANDS =       -34.83000600
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08951263 eV

  energy without entropy =      -11.09748154  energy(sigma->0) =      -11.09216894
  exchange ACFDT corr.  =         0.00316582  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6489
    SETDIJ:  cpu time      1.2206: real time      1.2258
    TRIAL :  cpu time     21.6653: real time     21.8364
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0889: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.6200: real time     23.8028

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6297254E-05  (-0.1853015E-04)
 number of electron      12.0000000 magnetization       0.2308866
 augmentation part       -0.0034668 magnetization       0.0002379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       253.11074490
  -Hartree energ DENC   =      -484.45668181
  -exchange      EXHF   =        26.35674008
  -V(xc)+E(xc)   XCENC  =       -66.95568121
  PAW double counting   =     83183.59708563   -83102.82943925
  entropy T*S    EENTRO =         0.00796950
  eigenvalues    EBANDS =       -34.82968932
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08951893 eV

  energy without entropy =      -11.09748843  energy(sigma->0) =      -11.09217543
  exchange ACFDT corr.  =         0.00316592  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6481
    SETDIJ:  cpu time      1.2212: real time      1.2268
    TRIAL :  cpu time     21.6468: real time     21.8193
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.5196: real time     21.6891
    CHARGE:  cpu time      0.0890: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     45.1215: real time     45.4749

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2153014E-05  (-0.2619648E-05)
 number of electron      12.0000000 magnetization       0.2308881
 augmentation part       -0.0034656 magnetization       0.0002378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       253.11074490
  -Hartree energ DENC   =      -484.45375030
  -exchange      EXHF   =        26.35672886
  -V(xc)+E(xc)   XCENC  =       -66.95568412
  PAW double counting   =     83186.24698745   -83105.47933859
  entropy T*S    EENTRO =         0.00796974
  eigenvalues    EBANDS =       -34.83261667
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08952108 eV

  energy without entropy =      -11.09749082  energy(sigma->0) =      -11.09217766
  exchange ACFDT corr.  =         0.00316618  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0466


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5948       2 -70.3357       3 -70.3269       4 -70.5770
 
 
 
 E-fermi :   2.5872     XC(G=0):  -4.8061     alpha+bet : -8.1680

 Fermi energy:         2.5872004258

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2625      1.00000
      2     -10.1025      1.00000
      3      -8.0888      1.00000
      4      -5.5014      1.00000
      5      -2.1132      1.00000
      6       1.4196      1.00000
      7       4.4199     -0.00000
      8       6.4685     -0.00000
      9       6.5957     -0.00000
     10      10.6981      0.00000
     11      10.8285      0.00000
     12      15.6678      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4262      1.00000
      2      -9.2625      1.00000
      3      -7.2361      1.00000
      4      -4.6362      1.00000
      5      -1.2522      1.00000
      6       2.2849      1.02712
      7       5.1317     -0.00000
      8       7.1450     -0.00000
      9       7.2571     -0.00000
     10       9.1954      0.00000
     11      10.0046      0.00000
     12      11.3236      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4262      1.00000
      2      -9.2625      1.00000
      3      -7.2361      1.00000
      4      -4.6362      1.00000
      5      -1.2522      1.00000
      6       2.2849      1.02712
      7       5.1317     -0.00000
      8       7.1450     -0.00000
      9       7.2571     -0.00000
     10       9.1954      0.00000
     11      10.0046      0.00000
     12      11.3236      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4262      1.00000
      2      -9.2625      1.00000
      3      -7.2361      1.00000
      4      -4.6362      1.00000
      5      -1.2522      1.00000
      6       2.2849      1.02712
      7       5.1317     -0.00000
      8       7.1450     -0.00000
      9       7.2571     -0.00000
     10       9.1954      0.00000
     11      10.0046      0.00000
     12      11.3236      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.9144      1.00000
      2      -6.7376      1.00000
      3      -4.6753      1.00000
      4      -2.0832      1.00000
      5       1.1542      1.00000
      6       2.1909      1.00848
      7       3.3981     -0.00000
      8       4.8989     -0.00000
      9       5.3537     -0.00000
     10       7.3217     -0.00000
     11       7.6799     -0.00000
     12       9.2563      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9144      1.00000
      2      -6.7376      1.00000
      3      -4.6753      1.00000
      4      -2.0832      1.00000
      5       1.1542      1.00000
      6       2.1909      1.00848
      7       3.3981     -0.00000
      8       4.8989     -0.00000
      9       5.3537     -0.00000
     10       7.3217     -0.00000
     11       7.6799     -0.00000
     12       9.2563      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9144      1.00000
      2      -6.7376      1.00000
      3      -4.6753      1.00000
      4      -2.0832      1.00000
      5       1.1542      1.00000
      6       2.1909      1.00848
      7       3.3981     -0.00000
      8       4.8989     -0.00000
      9       5.3537     -0.00000
     10       7.3217     -0.00000
     11       7.6799     -0.00000
     12       9.2573      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7328      1.00000
      2      -3.7135      1.00000
      3      -2.5557      1.00000
      4      -2.5431      1.00000
      5      -0.7797      1.00000
      6       0.0779      1.00000
      7       2.1868      1.00795
      8       2.4076      1.01100
      9       5.1979     -0.00000
     10       5.5728     -0.00000
     11       8.1826      0.00000
     12       8.8261      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7328      1.00000
      2      -3.7135      1.00000
      3      -2.5557      1.00000
      4      -2.5431      1.00000
      5      -0.7797      1.00000
      6       0.0779      1.00000
      7       2.1868      1.00795
      8       2.4076      1.01100
      9       5.1979     -0.00000
     10       5.5728     -0.00000
     11       8.1826      0.00000
     12       8.8261      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7328      1.00000
      2      -3.7135      1.00000
      3      -2.5557      1.00000
      4      -2.5431      1.00000
      5      -0.7797      1.00000
      6       0.0779      1.00000
      7       2.1868      1.00795
      8       2.4076      1.01100
      9       5.1979     -0.00000
     10       5.5728     -0.00000
     11       8.1826      0.00000
     12       8.8261      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7514      1.00000
      2      -7.5801      1.00000
      3      -5.5272      1.00000
      4      -2.9171      1.00000
      5       0.4477      1.00000
      6       3.8216     -0.00000
      7       5.7938     -0.00000
      8       6.2654     -0.00000
      9       6.8462     -0.00000
     10       7.1330     -0.00000
     11       7.2402     -0.00000
     12       8.6741      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7514      1.00000
      2      -7.5801      1.00000
      3      -5.5272      1.00000
      4      -2.9171      1.00000
      5       0.4477      1.00000
      6       3.8216     -0.00000
      7       5.7938     -0.00000
      8       6.2654     -0.00000
      9       6.8462     -0.00000
     10       7.1330     -0.00000
     11       7.2402     -0.00000
     12       8.6741      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7514      1.00000
      2      -7.5801      1.00000
      3      -5.5272      1.00000
      4      -2.9171      1.00000
      5       0.4477      1.00000
      6       3.8216     -0.00000
      7       5.7938     -0.00000
      8       6.2654     -0.00000
      9       6.8462     -0.00000
     10       7.1330     -0.00000
     11       7.2402     -0.00000
     12       8.6741      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3886      1.00000
      2      -4.2084      1.00000
      3      -2.1412      1.00000
      4      -0.4566      1.00000
      5       0.2772      1.00000
      6       1.1759      1.00000
      7       2.9762     -0.00952
      8       3.7675     -0.00000
      9       4.5212     -0.00000
     10       5.3094     -0.00000
     11       6.0494     -0.00000
     12       7.2755     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3886      1.00000
      2      -4.2084      1.00000
      3      -2.1412      1.00000
      4      -0.4566      1.00000
      5       0.2772      1.00000
      6       1.1759      1.00000
      7       2.9762     -0.00952
      8       3.7675     -0.00000
      9       4.5212     -0.00000
     10       5.3094     -0.00000
     11       6.0494     -0.00000
     12       7.2755     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3886      1.00000
      2      -4.2084      1.00000
      3      -2.1412      1.00000
      4      -0.4566      1.00000
      5       0.2772      1.00000
      6       1.1759      1.00000
      7       2.9762     -0.00952
      8       3.7675     -0.00000
      9       4.5212     -0.00000
     10       5.3094     -0.00000
     11       6.0494     -0.00000
     12       7.2754     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3886      1.00000
      2      -4.2084      1.00000
      3      -2.1412      1.00000
      4      -0.4566      1.00000
      5       0.2772      1.00000
      6       1.1759      1.00000
      7       2.9762     -0.00952
      8       3.7675     -0.00000
      9       4.5212     -0.00000
     10       5.3094     -0.00000
     11       6.0494     -0.00000
     12       7.2755     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3886      1.00000
      2      -4.2084      1.00000
      3      -2.1412      1.00000
      4      -0.4566      1.00000
      5       0.2772      1.00000
      6       1.1759      1.00000
      7       2.9762     -0.00952
      8       3.7675     -0.00000
      9       4.5212     -0.00000
     10       5.3094     -0.00000
     11       6.0494     -0.00000
     12       7.2755     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3886      1.00000
      2      -4.2084      1.00000
      3      -2.1412      1.00000
      4      -0.4566      1.00000
      5       0.2772      1.00000
      6       1.1759      1.00000
      7       2.9762     -0.00952
      8       3.7675     -0.00000
      9       4.5212     -0.00000
     10       5.3094     -0.00000
     11       6.0494     -0.00000
     12       7.2755     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.2050      1.00000
      2      -1.1534      1.00000
      3      -1.1532      1.00000
      4      -0.1286      1.00000
      5      -0.1172      1.00000
      6      -0.0373      1.00000
      7       1.6916      1.00000
      8       1.6987      1.00000
      9       3.1750     -0.00013
     10       4.7585     -0.00000
     11       5.0049     -0.00000
     12       5.0053     -0.00000
 Fermi energy:         2.5872004258

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1690      1.00000
      2      -9.9958      1.00000
      3      -7.9599      1.00000
      4      -5.2727      1.00000
      5      -1.8793      1.00000
      6       2.1064      1.00176
      7       4.5298     -0.00000
      8       6.5374     -0.00000
      9       6.7347     -0.00000
     10      10.8022      0.00000
     11      10.9068      0.00000
     12      15.7127      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3357      1.00000
      2      -9.1606      1.00000
      3      -7.1171      1.00000
      4      -4.4246      1.00000
      5      -1.0519      1.00000
      6       2.8716     -0.03094
      7       5.2208     -0.00000
      8       7.1999     -0.00000
      9       7.3746     -0.00000
     10       9.2472      0.00000
     11      10.0573      0.00000
     12      11.4022      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3357      1.00000
      2      -9.1606      1.00000
      3      -7.1171      1.00000
      4      -4.4246      1.00000
      5      -1.0519      1.00000
      6       2.8716     -0.03094
      7       5.2208     -0.00000
      8       7.1999     -0.00000
      9       7.3746     -0.00000
     10       9.2472      0.00000
     11      10.0573      0.00000
     12      11.4022      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3357      1.00000
      2      -9.1606      1.00000
      3      -7.1171      1.00000
      4      -4.4246      1.00000
      5      -1.0519      1.00000
      6       2.8716     -0.03094
      7       5.2208     -0.00000
      8       7.1999     -0.00000
      9       7.3746     -0.00000
     10       9.2472      0.00000
     11      10.0573      0.00000
     12      11.4022      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8317      1.00000
      2      -6.6467      1.00000
      3      -4.5768      1.00000
      4      -1.9049      1.00000
      5       1.2563      1.00000
      6       2.2926      1.02883
      7       3.4690     -0.00000
      8       5.2111     -0.00000
      9       5.4252     -0.00000
     10       7.3602     -0.00000
     11       7.7875     -0.00000
     12       9.2806      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8317      1.00000
      2      -6.6467      1.00000
      3      -4.5768      1.00000
      4      -1.9049      1.00000
      5       1.2563      1.00000
      6       2.2926      1.02883
      7       3.4690     -0.00000
      8       5.2111     -0.00000
      9       5.4252     -0.00000
     10       7.3602     -0.00000
     11       7.7875     -0.00000
     12       9.2797      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8317      1.00000
      2      -6.6467      1.00000
      3      -4.5768      1.00000
      4      -1.9049      1.00000
      5       1.2563      1.00000
      6       2.2926      1.02883
      7       3.4690     -0.00000
      8       5.2111     -0.00000
      9       5.4252     -0.00000
     10       7.3602     -0.00000
     11       7.7875     -0.00000
     12       9.2803      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6730      1.00000
      2      -3.6292      1.00000
      3      -2.4915      1.00000
      4      -2.4497      1.00000
      5      -0.7036      1.00000
      6       0.1483      1.00000
      7       2.2867      1.02753
      8       2.6441      0.26980
      9       5.2832     -0.00000
     10       5.6721     -0.00000
     11       8.3676      0.00000
     12       9.0174      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6730      1.00000
      2      -3.6292      1.00000
      3      -2.4915      1.00000
      4      -2.4497      1.00000
      5      -0.7036      1.00000
      6       0.1483      1.00000
      7       2.2867      1.02753
      8       2.6441      0.26980
      9       5.2832     -0.00000
     10       5.6721     -0.00000
     11       8.3676      0.00000
     12       9.0174      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6730      1.00000
      2      -3.6292      1.00000
      3      -2.4915      1.00000
      4      -2.4497      1.00000
      5      -0.7036      1.00000
      6       0.1483      1.00000
      7       2.2867      1.02753
      8       2.6441      0.26980
      9       5.2832     -0.00000
     10       5.6721     -0.00000
     11       8.3676      0.00000
     12       9.0174      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6664      1.00000
      2      -7.4865      1.00000
      3      -5.4244      1.00000
      4      -2.7339      1.00000
      5       0.5901      1.00000
      6       4.2158     -0.00000
      7       5.8613     -0.00000
      8       6.3263     -0.00000
      9       6.8844     -0.00000
     10       7.1855     -0.00000
     11       7.3032     -0.00000
     12       8.7036      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6664      1.00000
      2      -7.4865      1.00000
      3      -5.4244      1.00000
      4      -2.7339      1.00000
      5       0.5901      1.00000
      6       4.2158     -0.00000
      7       5.8613     -0.00000
      8       6.3263     -0.00000
      9       6.8844     -0.00000
     10       7.1855     -0.00000
     11       7.3032     -0.00000
     12       8.7036      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6664      1.00000
      2      -7.4865      1.00000
      3      -5.4244      1.00000
      4      -2.7339      1.00000
      5       0.5901      1.00000
      6       4.2158     -0.00000
      7       5.8613     -0.00000
      8       6.3263     -0.00000
      9       6.8844     -0.00000
     10       7.1855     -0.00000
     11       7.3032     -0.00000
     12       8.7036      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3128      1.00000
      2      -4.1274      1.00000
      3      -2.0569      1.00000
      4      -0.3747      1.00000
      5       0.3589      1.00000
      6       1.2917      1.00000
      7       3.0405     -0.00309
      8       3.8494     -0.00000
      9       4.6196     -0.00000
     10       5.3906     -0.00000
     11       6.1492     -0.00000
     12       7.4840     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3128      1.00000
      2      -4.1274      1.00000
      3      -2.0569      1.00000
      4      -0.3747      1.00000
      5       0.3589      1.00000
      6       1.2917      1.00000
      7       3.0405     -0.00309
      8       3.8494     -0.00000
      9       4.6196     -0.00000
     10       5.3906     -0.00000
     11       6.1492     -0.00000
     12       7.4844     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3128      1.00000
      2      -4.1274      1.00000
      3      -2.0569      1.00000
      4      -0.3747      1.00000
      5       0.3589      1.00000
      6       1.2917      1.00000
      7       3.0405     -0.00309
      8       3.8494     -0.00000
      9       4.6196     -0.00000
     10       5.3906     -0.00000
     11       6.1492     -0.00000
     12       7.4845     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3128      1.00000
      2      -4.1274      1.00000
      3      -2.0569      1.00000
      4      -0.3747      1.00000
      5       0.3589      1.00000
      6       1.2917      1.00000
      7       3.0405     -0.00309
      8       3.8494     -0.00000
      9       4.6196     -0.00000
     10       5.3906     -0.00000
     11       6.1492     -0.00000
     12       7.4845     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3128      1.00000
      2      -4.1274      1.00000
      3      -2.0569      1.00000
      4      -0.3747      1.00000
      5       0.3589      1.00000
      6       1.2917      1.00000
      7       3.0405     -0.00309
      8       3.8494     -0.00000
      9       4.6196     -0.00000
     10       5.3906     -0.00000
     11       6.1492     -0.00000
     12       7.4844     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3128      1.00000
      2      -4.1274      1.00000
      3      -2.0569      1.00000
      4      -0.3747      1.00000
      5       0.3589      1.00000
      6       1.2917      1.00000
      7       3.0405     -0.00309
      8       3.8494     -0.00000
      9       4.6196     -0.00000
     10       5.3906     -0.00000
     11       6.1492     -0.00000
     12       7.4866     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1598      1.00000
      2      -1.0737      1.00000
      3      -1.0734      1.00000
      4      -0.0450      1.00000
      5      -0.0348      1.00000
      6       0.0042      1.00000
      7       1.7398      1.00000
      8       1.7473      1.00000
      9       3.2528     -0.00001
     10       4.8587     -0.00000
     11       5.1332     -0.00000
     12       5.1346     -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
  8.089  13.810  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000
 13.810  23.570  -0.000  -0.003  -0.000  -0.000  -0.008  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879   0.000  -0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.008  -0.000   5.470   0.000  -0.000  15.782   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.088  13.808   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.808  23.567   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879   0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.773  -0.000   0.000
 -0.005  -0.009  -0.000   5.469  -0.000  -0.000  15.780  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.773
 total augmentation occupancy for first ion, spin component:           1
115.813 -61.855  -0.000  -0.282   0.000   0.000   0.010  -0.000
-61.855  33.037   0.000   0.141  -0.000  -0.000  -0.004   0.000
 -0.000   0.000   2.065   0.000  -0.000  -0.320  -0.000   0.000
 -0.282   0.141   0.000   1.662  -0.000  -0.000  -0.255   0.000
  0.000  -0.000  -0.000  -0.000   2.065   0.000   0.000  -0.320
  0.000  -0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
  0.010  -0.004  -0.000  -0.255   0.000   0.000   0.039  -0.000
 -0.000   0.000   0.000   0.000  -0.320  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.047   0.019  -0.000   0.140  -0.000   0.000  -0.021   0.000
  0.019  -0.007   0.000  -0.074   0.000  -0.000   0.011  -0.000
 -0.000   0.000   0.016  -0.000   0.000  -0.002   0.000  -0.000
  0.140  -0.074  -0.000   0.165  -0.000   0.000  -0.024   0.000
 -0.000   0.000   0.000  -0.000   0.016  -0.000   0.000  -0.002
  0.000  -0.000  -0.002   0.000  -0.000   0.000  -0.000   0.000
 -0.021   0.011   0.000  -0.024   0.000  -0.000   0.003  -0.000
  0.000  -0.000  -0.000   0.000  -0.002   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.7194: real time     17.8452
    FORNL :  cpu time      0.3072: real time      0.3113
    FORCOR:  cpu time      1.8683: real time      1.8793
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.110E-05 -.114E-05 0.152E+03   0.431E-13 0.257E-13 -.151E+03   -.967E-06 0.100E-05 -.817E+00
   -.205E-05 0.220E-05 0.489E+02   -.121E-12 -.643E-13 -.499E+02   0.173E-05 -.204E-05 0.105E+01
   -.141E-05 0.355E-05 -.490E+02   0.120E-12 0.745E-13 0.500E+02   0.183E-05 -.477E-05 -.103E+01
   0.171E-05 -.446E-06 -.152E+03   -.420E-13 -.310E-13 0.151E+03   -.157E-05 -.304E-06 0.787E+00
 -----------------------------------------------------------------------------------------------
   -.331E-06 0.471E-05 0.198E-01   0.721E-15 0.484E-14 0.000E+00   0.103E-05 -.611E-05 -.501E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000     -0.043078
      1.42873      0.82488      2.35948        -0.000001      0.000000      0.001315
      2.85746      1.64976      4.76849         0.000001     -0.000000      0.020675
      0.00000      0.00000      7.13401        -0.000000     -0.000000      0.021089
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000002      0.014599


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08952108 eV

  energy  without entropy=      -11.09749082  energy(sigma->0) =      -11.09217766
 
 d Force = 0.7889395E-05[ 0.770E-05, 0.808E-05]  d Energy = 0.1423237E-04-0.634E-05
 d Force = 0.4222240E-01[ 0.422E-01, 0.422E-01]  d Ewald  = 0.4222240E-01-0.529E-11


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


    POTLOK:  cpu time      1.8616: real time      1.8721


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.422E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0351
 eigenvalue spectrum of G is  0.0351


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


    WAVPRE:  cpu time      0.0054: real time      0.0581
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0164: real time      0.0165
    POTLOK:  cpu time      1.8629: real time      1.8738
    EDDIAG:  cpu time     21.5389: real time     21.7105
    CHARGE:  cpu time      0.0891: real time      0.0901
 writing wavefunctions
     LOOP+:  cpu time    255.9419: real time    258.1800


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


    POTLOK:  cpu time      0.6456: real time      0.6505
    SETDIJ:  cpu time      1.2285: real time      1.2344
    TRIAL :  cpu time     21.6361: real time     21.8072
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0894: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time     23.6023: real time     23.7858

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4211528E-03  (-0.1352886E-02)
 number of electron      12.0000000 magnetization       0.2310985
 augmentation part       -0.0034747 magnetization       0.0002389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.91347372
  -Hartree energ DENC   =      -484.33819771
  -exchange      EXHF   =        26.35611554
  -V(xc)+E(xc)   XCENC  =       -66.95588812
  PAW double counting   =     83181.07374569   -83100.30605844
  entropy T*S    EENTRO =         0.00798538
  eigenvalues    EBANDS =       -34.74970200
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08909778 eV

  energy without entropy =      -11.09708315  energy(sigma->0) =      -11.09175957
  exchange ACFDT corr.  =         0.00317904  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6484
    SETDIJ:  cpu time      1.2291: real time      1.2344
    TRIAL :  cpu time     21.6512: real time     21.8217
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0896: real time      0.0909
    --------------------------------------------
      LOOP:  cpu time     23.6146: real time     23.7969

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3047204E-03  (-0.5708841E-04)
 number of electron      12.0000000 magnetization       0.2310761
 augmentation part       -0.0034738 magnetization       0.0002385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.91347372
  -Hartree energ DENC   =      -484.28405950
  -exchange      EXHF   =        26.35580319
  -V(xc)+E(xc)   XCENC  =       -66.95599534
  PAW double counting   =     83181.47143894   -83100.70374915
  entropy T*S    EENTRO =         0.00798634
  eigenvalues    EBANDS =       -34.80373289
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08940250 eV

  energy without entropy =      -11.09738884  energy(sigma->0) =      -11.09206461
  exchange ACFDT corr.  =         0.00318006  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6480
    SETDIJ:  cpu time      1.2304: real time      1.2360
    TRIAL :  cpu time     21.6485: real time     21.8199
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0896: real time      0.0906
    --------------------------------------------
      LOOP:  cpu time     23.6131: real time     23.7959

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4790607E-04  (-0.3412967E-03)
 number of electron      12.0000000 magnetization       0.2310817
 augmentation part       -0.0034732 magnetization       0.0002383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.91347372
  -Hartree energ DENC   =      -484.24397990
  -exchange      EXHF   =        26.35554006
  -V(xc)+E(xc)   XCENC  =       -66.95608812
  PAW double counting   =     83182.43284687   -83101.66514678
  entropy T*S    EENTRO =         0.00798360
  eigenvalues    EBANDS =       -34.84351574
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08945040 eV

  energy without entropy =      -11.09743401  energy(sigma->0) =      -11.09211161
  exchange ACFDT corr.  =         0.00317960  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6481
    SETDIJ:  cpu time      1.2306: real time      1.2359
    TRIAL :  cpu time     21.6623: real time     21.8335
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0889: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.6264: real time     23.8092

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5968692E-04  (-0.2962169E-04)
 number of electron      12.0000000 magnetization       0.2310942
 augmentation part       -0.0034727 magnetization       0.0002382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.91347372
  -Hartree energ DENC   =      -484.24119170
  -exchange      EXHF   =        26.35545037
  -V(xc)+E(xc)   XCENC  =       -66.95612369
  PAW double counting   =     83184.11991084   -83103.35219852
  entropy T*S    EENTRO =         0.00798113
  eigenvalues    EBANDS =       -34.84624787
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08951009 eV

  energy without entropy =      -11.09749123  energy(sigma->0) =      -11.09217047
  exchange ACFDT corr.  =         0.00317826  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6482
    SETDIJ:  cpu time      1.2327: real time      1.2382
    TRIAL :  cpu time     21.6445: real time     21.8178
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0892: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.6113: real time     23.7957

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2480345E-04  (-0.8414754E-04)
 number of electron      12.0000000 magnetization       0.2311012
 augmentation part       -0.0034724 magnetization       0.0002380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.91347372
  -Hartree energ DENC   =      -484.25773381
  -exchange      EXHF   =        26.35548126
  -V(xc)+E(xc)   XCENC  =       -66.95611693
  PAW double counting   =     83186.32705538   -83105.55935203
  entropy T*S    EENTRO =         0.00798015
  eigenvalues    EBANDS =       -34.82975677
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08953490 eV

  energy without entropy =      -11.09751505  energy(sigma->0) =      -11.09219495
  exchange ACFDT corr.  =         0.00317735  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6434: real time      0.6484
    SETDIJ:  cpu time      1.2247: real time      1.2301
    TRIAL :  cpu time     21.6514: real time     21.8223
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0892: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.6101: real time     23.7923

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1093124E-04  (-0.1164780E-04)
 number of electron      12.0000000 magnetization       0.2311023
 augmentation part       -0.0034718 magnetization       0.0002378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.91347372
  -Hartree energ DENC   =      -484.27020317
  -exchange      EXHF   =        26.35553815
  -V(xc)+E(xc)   XCENC  =       -66.95609953
  PAW double counting   =     83188.60839602   -83107.84069705
  entropy T*S    EENTRO =         0.00798002
  eigenvalues    EBANDS =       -34.81736726
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08954583 eV

  energy without entropy =      -11.09752585  energy(sigma->0) =      -11.09220583
  exchange ACFDT corr.  =         0.00317700  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6486
    SETDIJ:  cpu time      1.2276: real time      1.2332
    TRIAL :  cpu time     21.6343: real time     21.8056
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0894: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time     23.5963: real time     23.7792

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9325318E-05  (-0.2089044E-04)
 number of electron      12.0000000 magnetization       0.2311002
 augmentation part       -0.0034709 magnetization       0.0002376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.91347372
  -Hartree energ DENC   =      -484.27107831
  -exchange      EXHF   =        26.35557061
  -V(xc)+E(xc)   XCENC  =       -66.95608941
  PAW double counting   =     83190.90982820   -83110.14212422
  entropy T*S    EENTRO =         0.00798037
  eigenvalues    EBANDS =       -34.81654890
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08955515 eV

  energy without entropy =      -11.09753552  energy(sigma->0) =      -11.09221527
  exchange ACFDT corr.  =         0.00317688  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6485
    SETDIJ:  cpu time      1.2216: real time      1.2269
    TRIAL :  cpu time     21.6391: real time     21.8105
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.5584: real time     21.7286
    CHARGE:  cpu time      0.0885: real time      0.0894
    --------------------------------------------
      LOOP:  cpu time     45.1523: real time     45.5052

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1779321E-05  (-0.3980421E-05)
 number of electron      12.0000000 magnetization       0.2310986
 augmentation part       -0.0034698 magnetization       0.0002374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.91347372
  -Hartree energ DENC   =      -484.26590634
  -exchange      EXHF   =        26.35556530
  -V(xc)+E(xc)   XCENC  =       -66.95608854
  PAW double counting   =     83193.19243901   -83112.42474113
  entropy T*S    EENTRO =         0.00798089
  eigenvalues    EBANDS =       -34.82172028
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08955693 eV

  energy without entropy =      -11.09753782  energy(sigma->0) =      -11.09221723
  exchange ACFDT corr.  =         0.00317689  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1055


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5685       2 -70.3234       3 -70.3383       4 -70.6023
 
 
 
 E-fermi :   2.5866     XC(G=0):  -4.8063     alpha+bet : -8.1680

 Fermi energy:         2.5865720619

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2604      1.00000
      2     -10.1019      1.00000
      3      -8.0879      1.00000
      4      -5.5019      1.00000
      5      -2.1130      1.00000
      6       1.4185      1.00000
      7       4.4191     -0.00000
      8       6.4679     -0.00000
      9       6.5951     -0.00000
     10      10.6974      0.00000
     11      10.8284      0.00000
     12      15.6701      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4241      1.00000
      2      -9.2619      1.00000
      3      -7.2352      1.00000
      4      -4.6367      1.00000
      5      -1.2520      1.00000
      6       2.2838      1.02704
      7       5.1310     -0.00000
      8       7.1445     -0.00000
      9       7.2565     -0.00000
     10       9.1973      0.00000
     11      10.0050      0.00000
     12      11.3229      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4241      1.00000
      2      -9.2619      1.00000
      3      -7.2352      1.00000
      4      -4.6367      1.00000
      5      -1.2520      1.00000
      6       2.2838      1.02704
      7       5.1310     -0.00000
      8       7.1445     -0.00000
      9       7.2565     -0.00000
     10       9.1973      0.00000
     11      10.0050      0.00000
     12      11.3229      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4241      1.00000
      2      -9.2619      1.00000
      3      -7.2352      1.00000
      4      -4.6367      1.00000
      5      -1.2520      1.00000
      6       2.2838      1.02704
      7       5.1310     -0.00000
      8       7.1445     -0.00000
      9       7.2565     -0.00000
     10       9.1973      0.00000
     11      10.0050      0.00000
     12      11.3229      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.9124      1.00000
      2      -6.7370      1.00000
      3      -4.6743      1.00000
      4      -2.0837      1.00000
      5       1.1548      1.00000
      6       2.1926      1.00879
      7       3.3985     -0.00000
      8       4.8979     -0.00000
      9       5.3545     -0.00000
     10       7.3209     -0.00000
     11       7.6794     -0.00000
     12       9.2558      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9124      1.00000
      2      -6.7370      1.00000
      3      -4.6743      1.00000
      4      -2.0837      1.00000
      5       1.1548      1.00000
      6       2.1926      1.00879
      7       3.3985     -0.00000
      8       4.8979     -0.00000
      9       5.3545     -0.00000
     10       7.3209     -0.00000
     11       7.6794     -0.00000
     12       9.2557      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9124      1.00000
      2      -6.7370      1.00000
      3      -4.6743      1.00000
      4      -2.0837      1.00000
      5       1.1548      1.00000
      6       2.1926      1.00879
      7       3.3985     -0.00000
      8       4.8979     -0.00000
      9       5.3545     -0.00000
     10       7.3209     -0.00000
     11       7.6794     -0.00000
     12       9.2564      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7307      1.00000
      2      -3.7114      1.00000
      3      -2.5546      1.00000
      4      -2.5431      1.00000
      5      -0.7787      1.00000
      6       0.0787      1.00000
      7       2.1864      1.00797
      8       2.4070      1.01088
      9       5.1982     -0.00000
     10       5.5729     -0.00000
     11       8.1815      0.00000
     12       8.8255      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7307      1.00000
      2      -3.7114      1.00000
      3      -2.5546      1.00000
      4      -2.5431      1.00000
      5      -0.7787      1.00000
      6       0.0787      1.00000
      7       2.1864      1.00797
      8       2.4070      1.01088
      9       5.1982     -0.00000
     10       5.5729     -0.00000
     11       8.1815      0.00000
     12       8.8255      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7307      1.00000
      2      -3.7114      1.00000
      3      -2.5546      1.00000
      4      -2.5431      1.00000
      5      -0.7787      1.00000
      6       0.0787      1.00000
      7       2.1864      1.00797
      8       2.4070      1.01088
      9       5.1982     -0.00000
     10       5.5729     -0.00000
     11       8.1815      0.00000
     12       8.8255      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7493      1.00000
      2      -7.5795      1.00000
      3      -5.5263      1.00000
      4      -2.9176      1.00000
      5       0.4480      1.00000
      6       3.8208     -0.00000
      7       5.7950     -0.00000
      8       6.2671     -0.00000
      9       6.8461     -0.00000
     10       7.1338     -0.00000
     11       7.2403     -0.00000
     12       8.6726      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7493      1.00000
      2      -7.5795      1.00000
      3      -5.5263      1.00000
      4      -2.9176      1.00000
      5       0.4480      1.00000
      6       3.8208     -0.00000
      7       5.7950     -0.00000
      8       6.2671     -0.00000
      9       6.8461     -0.00000
     10       7.1338     -0.00000
     11       7.2403     -0.00000
     12       8.6726      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7493      1.00000
      2      -7.5795      1.00000
      3      -5.5263      1.00000
      4      -2.9176      1.00000
      5       0.4480      1.00000
      6       3.8208     -0.00000
      7       5.7950     -0.00000
      8       6.2671     -0.00000
      9       6.8461     -0.00000
     10       7.1338     -0.00000
     11       7.2403     -0.00000
     12       8.6726      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3865      1.00000
      2      -4.2078      1.00000
      3      -2.1403      1.00000
      4      -0.4547      1.00000
      5       0.2773      1.00000
      6       1.1761      1.00000
      7       2.9770     -0.00929
      8       3.7681     -0.00000
      9       4.5226     -0.00000
     10       5.3096     -0.00000
     11       6.0494     -0.00000
     12       7.2740     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3865      1.00000
      2      -4.2078      1.00000
      3      -2.1403      1.00000
      4      -0.4547      1.00000
      5       0.2773      1.00000
      6       1.1761      1.00000
      7       2.9770     -0.00929
      8       3.7681     -0.00000
      9       4.5226     -0.00000
     10       5.3096     -0.00000
     11       6.0494     -0.00000
     12       7.2740     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3865      1.00000
      2      -4.2078      1.00000
      3      -2.1403      1.00000
      4      -0.4547      1.00000
      5       0.2773      1.00000
      6       1.1761      1.00000
      7       2.9770     -0.00929
      8       3.7681     -0.00000
      9       4.5226     -0.00000
     10       5.3096     -0.00000
     11       6.0494     -0.00000
     12       7.2740     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3865      1.00000
      2      -4.2078      1.00000
      3      -2.1403      1.00000
      4      -0.4547      1.00000
      5       0.2773      1.00000
      6       1.1761      1.00000
      7       2.9770     -0.00929
      8       3.7681     -0.00000
      9       4.5226     -0.00000
     10       5.3096     -0.00000
     11       6.0494     -0.00000
     12       7.2740     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3865      1.00000
      2      -4.2078      1.00000
      3      -2.1403      1.00000
      4      -0.4547      1.00000
      5       0.2773      1.00000
      6       1.1761      1.00000
      7       2.9770     -0.00929
      8       3.7681     -0.00000
      9       4.5226     -0.00000
     10       5.3096     -0.00000
     11       6.0494     -0.00000
     12       7.2740     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3865      1.00000
      2      -4.2078      1.00000
      3      -2.1403      1.00000
      4      -0.4547      1.00000
      5       0.2773      1.00000
      6       1.1761      1.00000
      7       2.9770     -0.00929
      8       3.7681     -0.00000
      9       4.5226     -0.00000
     10       5.3096     -0.00000
     11       6.0494     -0.00000
     12       7.2740     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.2030      1.00000
      2      -1.1519      1.00000
      3      -1.1505      1.00000
      4      -0.1237      1.00000
      5      -0.1208      1.00000
      6      -0.0368      1.00000
      7       1.6883      1.00000
      8       1.7039      1.00000
      9       3.1757     -0.00013
     10       4.7582     -0.00000
     11       4.9998     -0.00000
     12       5.0091     -0.00000
 Fermi energy:         2.5865720619

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1668      1.00000
      2      -9.9951      1.00000
      3      -7.9589      1.00000
      4      -5.2729      1.00000
      5      -1.8789      1.00000
      6       2.1054      1.00175
      7       4.5291     -0.00000
      8       6.5369     -0.00000
      9       6.7340     -0.00000
     10      10.8015      0.00000
     11      10.9067      0.00000
     12      15.7159      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3335      1.00000
      2      -9.1599      1.00000
      3      -7.1160      1.00000
      4      -4.4248      1.00000
      5      -1.0516      1.00000
      6       2.8706     -0.03100
      7       5.2201     -0.00000
      8       7.1995     -0.00000
      9       7.3740     -0.00000
     10       9.2491      0.00000
     11      10.0578      0.00000
     12      11.4016      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3335      1.00000
      2      -9.1599      1.00000
      3      -7.1160      1.00000
      4      -4.4248      1.00000
      5      -1.0516      1.00000
      6       2.8706     -0.03100
      7       5.2201     -0.00000
      8       7.1995     -0.00000
      9       7.3740     -0.00000
     10       9.2491      0.00000
     11      10.0578      0.00000
     12      11.4016      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3335      1.00000
      2      -9.1599      1.00000
      3      -7.1160      1.00000
      4      -4.4248      1.00000
      5      -1.0516      1.00000
      6       2.8706     -0.03100
      7       5.2201     -0.00000
      8       7.1995     -0.00000
      9       7.3740     -0.00000
     10       9.2491      0.00000
     11      10.0578      0.00000
     12      11.4016      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8295      1.00000
      2      -6.6460      1.00000
      3      -4.5757      1.00000
      4      -1.9051      1.00000
      5       1.2570      1.00000
      6       2.2943      1.02932
      7       3.4696     -0.00000
      8       5.2103     -0.00000
      9       5.4260     -0.00000
     10       7.3595     -0.00000
     11       7.7873     -0.00000
     12       9.2801      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8295      1.00000
      2      -6.6460      1.00000
      3      -4.5757      1.00000
      4      -1.9051      1.00000
      5       1.2570      1.00000
      6       2.2943      1.02932
      7       3.4696     -0.00000
      8       5.2103     -0.00000
      9       5.4260     -0.00000
     10       7.3595     -0.00000
     11       7.7873     -0.00000
     12       9.2794      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8295      1.00000
      2      -6.6460      1.00000
      3      -4.5757      1.00000
      4      -1.9051      1.00000
      5       1.2570      1.00000
      6       2.2943      1.02932
      7       3.4696     -0.00000
      8       5.2103     -0.00000
      9       5.4260     -0.00000
     10       7.3595     -0.00000
     11       7.7873     -0.00000
     12       9.2797      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6709      1.00000
      2      -3.6269      1.00000
      3      -2.4908      1.00000
      4      -2.4491      1.00000
      5      -0.7024      1.00000
      6       0.1492      1.00000
      7       2.2863      1.02760
      8       2.6442      0.26723
      9       5.2836     -0.00000
     10       5.6724     -0.00000
     11       8.3666      0.00000
     12       9.0169      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6709      1.00000
      2      -3.6269      1.00000
      3      -2.4908      1.00000
      4      -2.4491      1.00000
      5      -0.7024      1.00000
      6       0.1492      1.00000
      7       2.2863      1.02760
      8       2.6442      0.26724
      9       5.2836     -0.00000
     10       5.6724     -0.00000
     11       8.3666      0.00000
     12       9.0169      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6709      1.00000
      2      -3.6269      1.00000
      3      -2.4908      1.00000
      4      -2.4491      1.00000
      5      -0.7024      1.00000
      6       0.1492      1.00000
      7       2.2863      1.02760
      8       2.6442      0.26723
      9       5.2836     -0.00000
     10       5.6724     -0.00000
     11       8.3666      0.00000
     12       9.0169      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6642      1.00000
      2      -7.4858      1.00000
      3      -5.4233      1.00000
      4      -2.7341      1.00000
      5       0.5905      1.00000
      6       4.2152     -0.00000
      7       5.8626     -0.00000
      8       6.3280     -0.00000
      9       6.8843     -0.00000
     10       7.1863     -0.00000
     11       7.3034     -0.00000
     12       8.7018      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6642      1.00000
      2      -7.4858      1.00000
      3      -5.4233      1.00000
      4      -2.7341      1.00000
      5       0.5905      1.00000
      6       4.2152     -0.00000
      7       5.8626     -0.00000
      8       6.3280     -0.00000
      9       6.8843     -0.00000
     10       7.1863     -0.00000
     11       7.3034     -0.00000
     12       8.7018      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6642      1.00000
      2      -7.4858      1.00000
      3      -5.4233      1.00000
      4      -2.7341      1.00000
      5       0.5905      1.00000
      6       4.2152     -0.00000
      7       5.8626     -0.00000
      8       6.3280     -0.00000
      9       6.8843     -0.00000
     10       7.1863     -0.00000
     11       7.3034     -0.00000
     12       8.7018      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3106      1.00000
      2      -4.1267      1.00000
      3      -2.0558      1.00000
      4      -0.3727      1.00000
      5       0.3592      1.00000
      6       1.2921      1.00000
      7       3.0414     -0.00299
      8       3.8501     -0.00000
      9       4.6211     -0.00000
     10       5.3909     -0.00000
     11       6.1494     -0.00000
     12       7.4813     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3106      1.00000
      2      -4.1267      1.00000
      3      -2.0558      1.00000
      4      -0.3727      1.00000
      5       0.3592      1.00000
      6       1.2921      1.00000
      7       3.0414     -0.00299
      8       3.8501     -0.00000
      9       4.6211     -0.00000
     10       5.3909     -0.00000
     11       6.1494     -0.00000
     12       7.4816     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3106      1.00000
      2      -4.1267      1.00000
      3      -2.0558      1.00000
      4      -0.3727      1.00000
      5       0.3592      1.00000
      6       1.2921      1.00000
      7       3.0414     -0.00299
      8       3.8501     -0.00000
      9       4.6211     -0.00000
     10       5.3909     -0.00000
     11       6.1494     -0.00000
     12       7.4817     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3106      1.00000
      2      -4.1267      1.00000
      3      -2.0558      1.00000
      4      -0.3727      1.00000
      5       0.3592      1.00000
      6       1.2921      1.00000
      7       3.0414     -0.00299
      8       3.8501     -0.00000
      9       4.6211     -0.00000
     10       5.3909     -0.00000
     11       6.1494     -0.00000
     12       7.4817     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3106      1.00000
      2      -4.1267      1.00000
      3      -2.0558      1.00000
      4      -0.3727      1.00000
      5       0.3592      1.00000
      6       1.2921      1.00000
      7       3.0414     -0.00299
      8       3.8501     -0.00000
      9       4.6211     -0.00000
     10       5.3909     -0.00000
     11       6.1494     -0.00000
     12       7.4817     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3106      1.00000
      2      -4.1267      1.00000
      3      -2.0558      1.00000
      4      -0.3727      1.00000
      5       0.3592      1.00000
      6       1.2921      1.00000
      7       3.0414     -0.00299
      8       3.8501     -0.00000
      9       4.6211     -0.00000
     10       5.3909     -0.00000
     11       6.1494     -0.00000
     12       7.4834     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1578      1.00000
      2      -1.0717      1.00000
      3      -1.0709      1.00000
      4      -0.0407      1.00000
      5      -0.0376      1.00000
      6       0.0047      1.00000
      7       1.7375      1.00000
      8       1.7518      1.00000
      9       3.2535     -0.00001
     10       4.8584     -0.00000
     11       5.1282     -0.00000
     12       5.1388     -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
  8.088  13.808  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000
 13.808  23.567  -0.000  -0.003  -0.000  -0.000  -0.008  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.774  -0.000   0.000
 -0.005  -0.008  -0.000   5.470  -0.000  -0.000  15.781  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.087  13.807   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.807  23.564   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.772  -0.000   0.000
 -0.005  -0.009  -0.000   5.469   0.000  -0.000  15.779   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.772
 total augmentation occupancy for first ion, spin component:           1
115.828 -61.863   0.000  -0.282   0.000  -0.000   0.010  -0.000
-61.863  33.041  -0.000   0.141  -0.000   0.000  -0.004   0.000
  0.000  -0.000   2.065   0.000  -0.000  -0.320  -0.000   0.000
 -0.282   0.141   0.000   1.662   0.000  -0.000  -0.255  -0.000
  0.000  -0.000  -0.000   0.000   2.065   0.000  -0.000  -0.320
 -0.000   0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
  0.010  -0.004  -0.000  -0.255  -0.000   0.000   0.039  -0.000
 -0.000   0.000   0.000  -0.000  -0.320  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.048   0.019  -0.000   0.140  -0.000   0.000  -0.021   0.000
  0.019  -0.007   0.000  -0.074   0.000  -0.000   0.011  -0.000
 -0.000   0.000   0.016  -0.000   0.000  -0.003   0.000  -0.000
  0.140  -0.074  -0.000   0.165  -0.000   0.000  -0.024   0.000
 -0.000   0.000   0.000  -0.000   0.016  -0.000   0.000  -0.003
  0.000  -0.000  -0.003   0.000  -0.000   0.000  -0.000   0.000
 -0.021   0.011   0.000  -0.024   0.000  -0.000   0.003  -0.000
  0.000  -0.000  -0.000   0.000  -0.003   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.6989: real time     17.8247
    FORNL :  cpu time      0.3075: real time      0.3116
    FORCOR:  cpu time      1.8760: real time      1.8863
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.138E-06 0.261E-07 0.152E+03   0.468E-13 0.311E-13 -.151E+03   0.334E-06 -.305E-06 -.817E+00
   -.121E-05 0.175E-05 0.488E+02   -.120E-12 -.723E-13 -.499E+02   0.133E-05 -.171E-05 0.106E+01
   -.243E-06 0.116E-05 -.490E+02   0.120E-12 0.717E-13 0.500E+02   0.710E-07 -.823E-06 -.103E+01
   0.642E-06 0.121E-06 -.152E+03   -.462E-13 -.256E-13 0.151E+03   -.670E-06 -.500E-06 0.788E+00
 -----------------------------------------------------------------------------------------------
   -.583E-06 0.344E-05 -.181E-01   0.721E-15 0.484E-14 0.000E+00   0.107E-05 -.334E-05 -.899E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.035638
      1.42873      0.82488      2.35940        -0.000001     -0.000000     -0.004800
      2.85746      1.64976      4.76917         0.000001      0.000001      0.013535
      0.00000      0.00000      7.13507        -0.000000     -0.000000      0.026903
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000000     -0.019159


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08955693 eV

  energy  without entropy=      -11.09753782  energy(sigma->0) =      -11.09221723
 
 d Force = 0.3699501E-04[ 0.379E-04, 0.361E-04]  d Energy = 0.3584691E-04 0.115E-05
 d Force = 0.1972712E+00[ 0.197E+00, 0.197E+00]  d Ewald  = 0.1972712E+00-0.182E-09


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


    POTLOK:  cpu time      1.8652: real time      1.8755


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.449E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.3078
 eigenvalue spectrum of G is  0.3078


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


    WAVPRE:  cpu time      0.0053: real time      0.0535
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0162: real time      0.0163
    POTLOK:  cpu time      1.8667: real time      1.8777
    EDDIAG:  cpu time     21.5436: real time     21.7126
    CHARGE:  cpu time      0.0884: real time      0.0893
 writing wavefunctions
     LOOP+:  cpu time    255.8930: real time    258.0309


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


    POTLOK:  cpu time      0.6450: real time      0.6503
    SETDIJ:  cpu time      1.2282: real time      1.2335
    TRIAL :  cpu time     21.6215: real time     21.7928
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0890: real time      0.0905
    --------------------------------------------
      LOOP:  cpu time     23.5864: real time     23.7707

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3920023E-03  (-0.1265626E-02)
 number of electron      12.0000000 magnetization       0.2312021
 augmentation part       -0.0034733 magnetization       0.0002378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.84600039
  -Hartree energ DENC   =      -484.23913082
  -exchange      EXHF   =        26.35543418
  -V(xc)+E(xc)   XCENC  =       -66.95612603
  PAW double counting   =     83193.06915981   -83112.30144595
  entropy T*S    EENTRO =         0.00798363
  eigenvalues    EBANDS =       -34.78047104
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08916315 eV

  energy without entropy =      -11.09714678  energy(sigma->0) =      -11.09182436
  exchange ACFDT corr.  =         0.00318139  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6486
    SETDIJ:  cpu time      1.2287: real time      1.2345
    TRIAL :  cpu time     21.6616: real time     21.8340
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0892: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.6246: real time     23.8086

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2788065E-03  (-0.3590848E-04)
 number of electron      12.0000000 magnetization       0.2311902
 augmentation part       -0.0034726 magnetization       0.0002377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.84600039
  -Hartree energ DENC   =      -484.20924502
  -exchange      EXHF   =        26.35530883
  -V(xc)+E(xc)   XCENC  =       -66.95617092
  PAW double counting   =     83193.66187995   -83112.89416523
  entropy T*S    EENTRO =         0.00798497
  eigenvalues    EBANDS =       -34.81046675
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08944196 eV

  energy without entropy =      -11.09742692  energy(sigma->0) =      -11.09210361
  exchange ACFDT corr.  =         0.00318124  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6485
    SETDIJ:  cpu time      1.2318: real time      1.2371
    TRIAL :  cpu time     21.6696: real time     21.8433
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0893: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time     23.6354: real time     23.8206

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3246957E-04  (-0.3242116E-03)
 number of electron      12.0000000 magnetization       0.2311882
 augmentation part       -0.0034720 magnetization       0.0002377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.84600039
  -Hartree energ DENC   =      -484.18716523
  -exchange      EXHF   =        26.35519334
  -V(xc)+E(xc)   XCENC  =       -66.95621166
  PAW double counting   =     83194.53495483   -83113.76724044
  entropy T*S    EENTRO =         0.00798547
  eigenvalues    EBANDS =       -34.83242377
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08947443 eV

  energy without entropy =      -11.09745989  energy(sigma->0) =      -11.09213625
  exchange ACFDT corr.  =         0.00318140  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6482
    SETDIJ:  cpu time      1.2282: real time      1.2338
    TRIAL :  cpu time     21.6717: real time     21.8461
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0893: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.6340: real time     23.8199

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5887722E-04  (-0.2069916E-04)
 number of electron      12.0000000 magnetization       0.2311965
 augmentation part       -0.0034712 magnetization       0.0002376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.84600039
  -Hartree energ DENC   =      -484.18608578
  -exchange      EXHF   =        26.35515162
  -V(xc)+E(xc)   XCENC  =       -66.95622717
  PAW double counting   =     83195.70860618   -83114.94088619
  entropy T*S    EENTRO =         0.00798417
  eigenvalues    EBANDS =       -34.83351097
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08953330 eV

  energy without entropy =      -11.09751748  energy(sigma->0) =      -11.09219469
  exchange ACFDT corr.  =         0.00318152  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6491
    SETDIJ:  cpu time      1.2279: real time      1.2334
    TRIAL :  cpu time     21.6829: real time     21.8568
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0888: real time      0.0896
    --------------------------------------------
      LOOP:  cpu time     23.6446: real time     23.8306

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1800447E-04  (-0.8108561E-04)
 number of electron      12.0000000 magnetization       0.2312036
 augmentation part       -0.0034707 magnetization       0.0002374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.84600039
  -Hartree energ DENC   =      -484.19617495
  -exchange      EXHF   =        26.35517446
  -V(xc)+E(xc)   XCENC  =       -66.95622040
  PAW double counting   =     83197.26026319   -83116.49255405
  entropy T*S    EENTRO =         0.00798296
  eigenvalues    EBANDS =       -34.82345726
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08955131 eV

  energy without entropy =      -11.09753427  energy(sigma->0) =      -11.09221229
  exchange ACFDT corr.  =         0.00318111  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6431: real time      0.6480
    SETDIJ:  cpu time      1.2286: real time      1.2345
    TRIAL :  cpu time     21.6484: real time     21.8214
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0890: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.6106: real time     23.7954

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1134819E-04  (-0.8342401E-05)
 number of electron      12.0000000 magnetization       0.2312030
 augmentation part       -0.0034701 magnetization       0.0002372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.84600039
  -Hartree energ DENC   =      -484.20362962
  -exchange      EXHF   =        26.35520645
  -V(xc)+E(xc)   XCENC  =       -66.95621053
  PAW double counting   =     83198.71059396   -83117.94288283
  entropy T*S    EENTRO =         0.00798312
  eigenvalues    EBANDS =       -34.81605659
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08956266 eV

  energy without entropy =      -11.09754578  energy(sigma->0) =      -11.09222370
  exchange ACFDT corr.  =         0.00318069  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6485
    SETDIJ:  cpu time      1.2228: real time      1.2281
    TRIAL :  cpu time     21.6582: real time     21.8316
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.6141: real time     23.7996

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6964503E-05  (-0.2052730E-04)
 number of electron      12.0000000 magnetization       0.2311992
 augmentation part       -0.0034696 magnetization       0.0002371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.84600039
  -Hartree energ DENC   =      -484.20382712
  -exchange      EXHF   =        26.35521624
  -V(xc)+E(xc)   XCENC  =       -66.95620769
  PAW double counting   =     83199.97650948   -83119.20880288
  entropy T*S    EENTRO =         0.00798387
  eigenvalues    EBANDS =       -34.81587431
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08956962 eV

  energy without entropy =      -11.09755349  energy(sigma->0) =      -11.09223091
  exchange ACFDT corr.  =         0.00318070  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6487
    SETDIJ:  cpu time      1.2192: real time      1.2255
    TRIAL :  cpu time     21.6625: real time     21.8350
    CORREC:  cpu time      0.0008: real time      0.0008
    EDDIAG:  cpu time     21.4989: real time     21.6679
    CHARGE:  cpu time      0.0890: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     45.1151: real time     45.4686

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2168657E-05  (-0.2926783E-05)
 number of electron      12.0000000 magnetization       0.2311978
 augmentation part       -0.0034691 magnetization       0.0002371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.84600039
  -Hartree energ DENC   =      -484.20025626
  -exchange      EXHF   =        26.35520505
  -V(xc)+E(xc)   XCENC  =       -66.95621005
  PAW double counting   =     83201.06543985   -83120.29773194
  entropy T*S    EENTRO =         0.00798422
  eigenvalues    EBANDS =       -34.81944045
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08957179 eV

  energy without entropy =      -11.09755601  energy(sigma->0) =      -11.09223320
  exchange ACFDT corr.  =         0.00318090  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0565


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5947       2 -70.3356       3 -70.3262       4 -70.5758
 
 
 
 E-fermi :   2.5863     XC(G=0):  -4.8063     alpha+bet : -8.1680

 Fermi energy:         2.5862603601

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2600      1.00000
      2     -10.1019      1.00000
      3      -8.0874      1.00000
      4      -5.5022      1.00000
      5      -2.1130      1.00000
      6       1.4181      1.00000
      7       4.4190     -0.00000
      8       6.4678     -0.00000
      9       6.5950     -0.00000
     10      10.6971      0.00000
     11      10.8284      0.00000
     12      15.6702      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4237      1.00000
      2      -9.2619      1.00000
      3      -7.2347      1.00000
      4      -4.6370      1.00000
      5      -1.2520      1.00000
      6       2.2834      1.02701
      7       5.1309     -0.00000
      8       7.1444     -0.00000
      9       7.2565     -0.00000
     10       9.1976      0.00000
     11      10.0050      0.00000
     12      11.3226      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4237      1.00000
      2      -9.2619      1.00000
      3      -7.2347      1.00000
      4      -4.6370      1.00000
      5      -1.2520      1.00000
      6       2.2834      1.02701
      7       5.1309     -0.00000
      8       7.1444     -0.00000
      9       7.2565     -0.00000
     10       9.1976      0.00000
     11      10.0050      0.00000
     12      11.3226      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4237      1.00000
      2      -9.2619      1.00000
      3      -7.2347      1.00000
      4      -4.6370      1.00000
      5      -1.2520      1.00000
      6       2.2834      1.02701
      7       5.1309     -0.00000
      8       7.1444     -0.00000
      9       7.2565     -0.00000
     10       9.1976      0.00000
     11      10.0050      0.00000
     12      11.3226      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.9119      1.00000
      2      -6.7370      1.00000
      3      -4.6738      1.00000
      4      -2.0840      1.00000
      5       1.1549      1.00000
      6       2.1929      1.00889
      7       3.3985     -0.00000
      8       4.8975     -0.00000
      9       5.3550     -0.00000
     10       7.3208     -0.00000
     11       7.6792     -0.00000
     12       9.2552      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9119      1.00000
      2      -6.7370      1.00000
      3      -4.6738      1.00000
      4      -2.0840      1.00000
      5       1.1549      1.00000
      6       2.1929      1.00889
      7       3.3985     -0.00000
      8       4.8975     -0.00000
      9       5.3550     -0.00000
     10       7.3208     -0.00000
     11       7.6792     -0.00000
     12       9.2553      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9119      1.00000
      2      -6.7370      1.00000
      3      -4.6738      1.00000
      4      -2.0840      1.00000
      5       1.1549      1.00000
      6       2.1929      1.00889
      7       3.3985     -0.00000
      8       4.8975     -0.00000
      9       5.3550     -0.00000
     10       7.3208     -0.00000
     11       7.6792     -0.00000
     12       9.2560      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7304      1.00000
      2      -3.7109      1.00000
      3      -2.5552      1.00000
      4      -2.5424      1.00000
      5      -0.7782      1.00000
      6       0.0791      1.00000
      7       2.1861      1.00798
      8       2.4067      1.01098
      9       5.1982     -0.00000
     10       5.5728     -0.00000
     11       8.1811      0.00000
     12       8.8253      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7304      1.00000
      2      -3.7109      1.00000
      3      -2.5552      1.00000
      4      -2.5424      1.00000
      5      -0.7782      1.00000
      6       0.0791      1.00000
      7       2.1861      1.00798
      8       2.4067      1.01098
      9       5.1982     -0.00000
     10       5.5728     -0.00000
     11       8.1811      0.00000
     12       8.8253      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7304      1.00000
      2      -3.7109      1.00000
      3      -2.5552      1.00000
      4      -2.5424      1.00000
      5      -0.7782      1.00000
      6       0.0791      1.00000
      7       2.1861      1.00798
      8       2.4067      1.01098
      9       5.1982     -0.00000
     10       5.5728     -0.00000
     11       8.1811      0.00000
     12       8.8253      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7489      1.00000
      2      -7.5795      1.00000
      3      -5.5258      1.00000
      4      -2.9179      1.00000
      5       0.4480      1.00000
      6       3.8206     -0.00000
      7       5.7952     -0.00000
      8       6.2674     -0.00000
      9       6.8462     -0.00000
     10       7.1335     -0.00000
     11       7.2406     -0.00000
     12       8.6709      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7489      1.00000
      2      -7.5795      1.00000
      3      -5.5258      1.00000
      4      -2.9179      1.00000
      5       0.4480      1.00000
      6       3.8206     -0.00000
      7       5.7952     -0.00000
      8       6.2674     -0.00000
      9       6.8462     -0.00000
     10       7.1335     -0.00000
     11       7.2406     -0.00000
     12       8.6709      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7489      1.00000
      2      -7.5795      1.00000
      3      -5.5258      1.00000
      4      -2.9179      1.00000
      5       0.4480      1.00000
      6       3.8206     -0.00000
      7       5.7952     -0.00000
      8       6.2674     -0.00000
      9       6.8462     -0.00000
     10       7.1335     -0.00000
     11       7.2406     -0.00000
     12       8.6709      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3861      1.00000
      2      -4.2078      1.00000
      3      -2.1398      1.00000
      4      -0.4543      1.00000
      5       0.2772      1.00000
      6       1.1760      1.00000
      7       2.9774     -0.00920
      8       3.7682     -0.00000
      9       4.5228     -0.00000
     10       5.3094     -0.00000
     11       6.0493     -0.00000
     12       7.2733     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3861      1.00000
      2      -4.2078      1.00000
      3      -2.1398      1.00000
      4      -0.4543      1.00000
      5       0.2772      1.00000
      6       1.1760      1.00000
      7       2.9774     -0.00920
      8       3.7682     -0.00000
      9       4.5228     -0.00000
     10       5.3094     -0.00000
     11       6.0493     -0.00000
     12       7.2733     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3861      1.00000
      2      -4.2078      1.00000
      3      -2.1398      1.00000
      4      -0.4543      1.00000
      5       0.2772      1.00000
      6       1.1760      1.00000
      7       2.9774     -0.00920
      8       3.7682     -0.00000
      9       4.5228     -0.00000
     10       5.3094     -0.00000
     11       6.0493     -0.00000
     12       7.2733     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3861      1.00000
      2      -4.2078      1.00000
      3      -2.1398      1.00000
      4      -0.4543      1.00000
      5       0.2772      1.00000
      6       1.1760      1.00000
      7       2.9774     -0.00920
      8       3.7682     -0.00000
      9       4.5228     -0.00000
     10       5.3094     -0.00000
     11       6.0493     -0.00000
     12       7.2733     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3861      1.00000
      2      -4.2078      1.00000
      3      -2.1398      1.00000
      4      -0.4543      1.00000
      5       0.2772      1.00000
      6       1.1760      1.00000
      7       2.9774     -0.00920
      8       3.7682     -0.00000
      9       4.5228     -0.00000
     10       5.3094     -0.00000
     11       6.0493     -0.00000
     12       7.2733     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3861      1.00000
      2      -4.2078      1.00000
      3      -2.1398      1.00000
      4      -0.4543      1.00000
      5       0.2772      1.00000
      6       1.1760      1.00000
      7       2.9774     -0.00920
      8       3.7682     -0.00000
      9       4.5228     -0.00000
     10       5.3094     -0.00000
     11       6.0493     -0.00000
     12       7.2733     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.2027      1.00000
      2      -1.1509      1.00000
      3      -1.1506      1.00000
      4      -0.1282      1.00000
      5      -0.1161      1.00000
      6      -0.0368      1.00000
      7       1.6928      1.00000
      8       1.7004      1.00000
      9       3.1761     -0.00012
     10       4.7579     -0.00000
     11       5.0039     -0.00000
     12       5.0043     -0.00000
 Fermi energy:         2.5862603601

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1663      1.00000
      2      -9.9950      1.00000
      3      -7.9583      1.00000
      4      -5.2731      1.00000
      5      -1.8789      1.00000
      6       2.1050      1.00174
      7       4.5290     -0.00000
      8       6.5368     -0.00000
      9       6.7340     -0.00000
     10      10.8013      0.00000
     11      10.9067      0.00000
     12      15.7151      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3330      1.00000
      2      -9.1598      1.00000
      3      -7.1154      1.00000
      4      -4.4250      1.00000
      5      -1.0515      1.00000
      6       2.8702     -0.03103
      7       5.2200     -0.00000
      8       7.1994     -0.00000
      9       7.3739     -0.00000
     10       9.2494      0.00000
     11      10.0579      0.00000
     12      11.4013      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3330      1.00000
      2      -9.1598      1.00000
      3      -7.1154      1.00000
      4      -4.4250      1.00000
      5      -1.0515      1.00000
      6       2.8702     -0.03103
      7       5.2200     -0.00000
      8       7.1994     -0.00000
      9       7.3739     -0.00000
     10       9.2494      0.00000
     11      10.0579      0.00000
     12      11.4013      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3330      1.00000
      2      -9.1598      1.00000
      3      -7.1154      1.00000
      4      -4.4250      1.00000
      5      -1.0515      1.00000
      6       2.8702     -0.03103
      7       5.2200     -0.00000
      8       7.1994     -0.00000
      9       7.3739     -0.00000
     10       9.2494      0.00000
     11      10.0579      0.00000
     12      11.4013      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8290      1.00000
      2      -6.6459      1.00000
      3      -4.5752      1.00000
      4      -1.9052      1.00000
      5       1.2571      1.00000
      6       2.2946      1.02948
      7       3.4696     -0.00000
      8       5.2101     -0.00000
      9       5.4264     -0.00000
     10       7.3593     -0.00000
     11       7.7872     -0.00000
     12       9.2799      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8290      1.00000
      2      -6.6459      1.00000
      3      -4.5752      1.00000
      4      -1.9052      1.00000
      5       1.2571      1.00000
      6       2.2946      1.02948
      7       3.4696     -0.00000
      8       5.2101     -0.00000
      9       5.4264     -0.00000
     10       7.3593     -0.00000
     11       7.7872     -0.00000
     12       9.2793      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8290      1.00000
      2      -6.6459      1.00000
      3      -4.5752      1.00000
      4      -1.9052      1.00000
      5       1.2571      1.00000
      6       2.2946      1.02948
      7       3.4696     -0.00000
      8       5.2101     -0.00000
      9       5.4264     -0.00000
     10       7.3593     -0.00000
     11       7.7872     -0.00000
     12       9.2797      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6705      1.00000
      2      -3.6264      1.00000
      3      -2.4909      1.00000
      4      -2.4489      1.00000
      5      -0.7018      1.00000
      6       0.1497      1.00000
      7       2.2861      1.02762
      8       2.6441      0.26619
      9       5.2836     -0.00000
     10       5.6724     -0.00000
     11       8.3662      0.00000
     12       9.0168      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6705      1.00000
      2      -3.6264      1.00000
      3      -2.4909      1.00000
      4      -2.4489      1.00000
      5      -0.7018      1.00000
      6       0.1497      1.00000
      7       2.2861      1.02762
      8       2.6441      0.26620
      9       5.2836     -0.00000
     10       5.6724     -0.00000
     11       8.3662      0.00000
     12       9.0168      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6705      1.00000
      2      -3.6264      1.00000
      3      -2.4909      1.00000
      4      -2.4489      1.00000
      5      -0.7018      1.00000
      6       0.1497      1.00000
      7       2.2861      1.02762
      8       2.6441      0.26619
      9       5.2836     -0.00000
     10       5.6724     -0.00000
     11       8.3662      0.00000
     12       9.0168      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6637      1.00000
      2      -7.4858      1.00000
      3      -5.4228      1.00000
      4      -2.7343      1.00000
      5       0.5906      1.00000
      6       4.2149     -0.00000
      7       5.8628     -0.00000
      8       6.3284     -0.00000
      9       6.8844     -0.00000
     10       7.1861     -0.00000
     11       7.3037     -0.00000
     12       8.6997      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6637      1.00000
      2      -7.4858      1.00000
      3      -5.4228      1.00000
      4      -2.7343      1.00000
      5       0.5906      1.00000
      6       4.2149     -0.00000
      7       5.8628     -0.00000
      8       6.3284     -0.00000
      9       6.8844     -0.00000
     10       7.1861     -0.00000
     11       7.3037     -0.00000
     12       8.6997      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6637      1.00000
      2      -7.4858      1.00000
      3      -5.4228      1.00000
      4      -2.7343      1.00000
      5       0.5906      1.00000
      6       4.2149     -0.00000
      7       5.8628     -0.00000
      8       6.3284     -0.00000
      9       6.8844     -0.00000
     10       7.1861     -0.00000
     11       7.3037     -0.00000
     12       8.6997      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3101      1.00000
      2      -4.1267      1.00000
      3      -2.0552      1.00000
      4      -0.3723      1.00000
      5       0.3592      1.00000
      6       1.2921      1.00000
      7       3.0418     -0.00295
      8       3.8503     -0.00000
      9       4.6214     -0.00000
     10       5.3909     -0.00000
     11       6.1493     -0.00000
     12       7.4796     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3101      1.00000
      2      -4.1267      1.00000
      3      -2.0552      1.00000
      4      -0.3723      1.00000
      5       0.3592      1.00000
      6       1.2921      1.00000
      7       3.0418     -0.00295
      8       3.8503     -0.00000
      9       4.6214     -0.00000
     10       5.3909     -0.00000
     11       6.1493     -0.00000
     12       7.4799     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3101      1.00000
      2      -4.1267      1.00000
      3      -2.0552      1.00000
      4      -0.3723      1.00000
      5       0.3592      1.00000
      6       1.2921      1.00000
      7       3.0418     -0.00295
      8       3.8503     -0.00000
      9       4.6214     -0.00000
     10       5.3909     -0.00000
     11       6.1493     -0.00000
     12       7.4799     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3101      1.00000
      2      -4.1267      1.00000
      3      -2.0552      1.00000
      4      -0.3723      1.00000
      5       0.3592      1.00000
      6       1.2921      1.00000
      7       3.0418     -0.00295
      8       3.8503     -0.00000
      9       4.6214     -0.00000
     10       5.3909     -0.00000
     11       6.1493     -0.00000
     12       7.4799     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3101      1.00000
      2      -4.1267      1.00000
      3      -2.0552      1.00000
      4      -0.3723      1.00000
      5       0.3592      1.00000
      6       1.2921      1.00000
      7       3.0418     -0.00295
      8       3.8503     -0.00000
      9       4.6214     -0.00000
     10       5.3909     -0.00000
     11       6.1493     -0.00000
     12       7.4799     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3101      1.00000
      2      -4.1267      1.00000
      3      -2.0552      1.00000
      4      -0.3723      1.00000
      5       0.3592      1.00000
      6       1.2921      1.00000
      7       3.0418     -0.00295
      8       3.8503     -0.00000
      9       4.6214     -0.00000
     10       5.3909     -0.00000
     11       6.1493     -0.00000
     12       7.4813     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1575      1.00000
      2      -1.0710      1.00000
      3      -1.0706      1.00000
      4      -0.0444      1.00000
      5      -0.0336      1.00000
      6       0.0047      1.00000
      7       1.7412      1.00000
      8       1.7492      1.00000
      9       3.2540     -0.00001
     10       4.8582     -0.00000
     11       5.1326     -0.00000
     12       5.1341     -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
  8.089  13.810  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000
 13.810  23.570  -0.000  -0.003  -0.000  -0.000  -0.008  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879   0.000  -0.000   5.470  -0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000  -0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.008  -0.000   5.470  -0.000  -0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.088  13.808   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.808  23.567   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.773  -0.000   0.000
 -0.005  -0.009  -0.000   5.469   0.000  -0.000  15.780   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.773
 total augmentation occupancy for first ion, spin component:           1
115.822 -61.860  -0.000  -0.281   0.000   0.000   0.010  -0.000
-61.860  33.039   0.000   0.141  -0.000  -0.000  -0.004   0.000
 -0.000   0.000   2.065   0.000  -0.000  -0.320  -0.000   0.000
 -0.281   0.141   0.000   1.662  -0.000  -0.000  -0.255   0.000
  0.000  -0.000  -0.000  -0.000   2.065   0.000   0.000  -0.320
  0.000  -0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
  0.010  -0.004  -0.000  -0.255   0.000   0.000   0.039  -0.000
 -0.000   0.000   0.000   0.000  -0.320  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.047   0.019  -0.000   0.140   0.000   0.000  -0.021  -0.000
  0.019  -0.007   0.000  -0.074  -0.000  -0.000   0.011   0.000
 -0.000   0.000   0.016   0.000   0.000  -0.003  -0.000  -0.000
  0.140  -0.074   0.000   0.165  -0.000  -0.000  -0.024   0.000
  0.000  -0.000   0.000  -0.000   0.016  -0.000   0.000  -0.003
  0.000  -0.000  -0.003  -0.000  -0.000   0.000   0.000   0.000
 -0.021   0.011  -0.000  -0.024   0.000   0.000   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.003   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.7118: real time     17.8376
    FORNL :  cpu time      0.3041: real time      0.3086
    FORCOR:  cpu time      1.8784: real time      1.8890
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.445E-06 -.138E-05 0.152E+03   0.474E-13 0.280E-13 -.151E+03   -.331E-06 0.150E-05 -.817E+00
   -.120E-05 0.216E-05 0.488E+02   -.117E-12 -.704E-13 -.499E+02   0.101E-05 -.209E-05 0.106E+01
   -.916E-07 0.334E-05 -.490E+02   0.112E-12 0.703E-13 0.500E+02   0.580E-06 -.425E-05 -.103E+01
   0.922E-06 -.119E-05 -.152E+03   -.418E-13 -.231E-13 0.151E+03   -.934E-06 0.105E-05 0.787E+00
 -----------------------------------------------------------------------------------------------
   0.212E-06 0.325E-05 0.210E-01   0.721E-15 0.484E-14 0.000E+00   0.324E-06 -.379E-05 -.489E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000     -0.042121
      1.42873      0.82488      2.35944        -0.000001      0.000000      0.003659
      2.85746      1.64976      4.76958         0.000001     -0.000000      0.018949
      0.00000      0.00000      7.13539         0.000000      0.000000      0.019513
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000001      0.015936


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08957179 eV

  energy  without entropy=      -11.09755601  energy(sigma->0) =      -11.09223320
 
 d Force = 0.1417285E-04[ 0.143E-04, 0.141E-04]  d Energy = 0.1485755E-04-0.685E-06
 d Force = 0.6747333E-01[ 0.675E-01, 0.675E-01]  d Ewald  = 0.6747333E-01-0.249E-10


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


    POTLOK:  cpu time      1.8624: real time      1.8731


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.363E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0250
 eigenvalue spectrum of G is  0.0250


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


    WAVPRE:  cpu time      0.0054: real time      0.0521
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0164: real time      0.0165
    POTLOK:  cpu time      1.8617: real time      1.8723
    EDDIAG:  cpu time     21.5990: real time     21.7684
    CHARGE:  cpu time      0.0889: real time      0.0898
 writing wavefunctions
     LOOP+:  cpu time    255.9909: real time    258.1379


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


    POTLOK:  cpu time      0.6450: real time      0.6499
    SETDIJ:  cpu time      1.2269: real time      1.2324
    TRIAL :  cpu time     21.6866: real time     21.8593
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0896: real time      0.0906
    --------------------------------------------
      LOOP:  cpu time     23.6510: real time     23.8358

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4493455E-03  (-0.1436871E-02)
 number of electron      12.0000000 magnetization       0.2313928
 augmentation part       -0.0034783 magnetization       0.0002382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.66632938
  -Hartree energ DENC   =      -484.09512399
  -exchange      EXHF   =        26.35467456
  -V(xc)+E(xc)   XCENC  =       -66.95638606
  PAW double counting   =     83194.97420875   -83114.20646740
  entropy T*S    EENTRO =         0.00799832
  eigenvalues    EBANDS =       -34.74378243
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08912027 eV

  energy without entropy =      -11.09711860  energy(sigma->0) =      -11.09178638
  exchange ACFDT corr.  =         0.00319296  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6485
    SETDIJ:  cpu time      1.2284: real time      1.2339
    TRIAL :  cpu time     21.6744: real time     21.8468
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0893: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time     23.6370: real time     23.8210

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3221023E-03  (-0.5628063E-04)
 number of electron      12.0000000 magnetization       0.2313735
 augmentation part       -0.0034779 magnetization       0.0002379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.66632938
  -Hartree energ DENC   =      -484.04518670
  -exchange      EXHF   =        26.35439377
  -V(xc)+E(xc)   XCENC  =       -66.95648342
  PAW double counting   =     83194.65936477   -83113.89160580
  entropy T*S    EENTRO =         0.00799910
  eigenvalues    EBANDS =       -34.79368585
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08944238 eV

  energy without entropy =      -11.09744148  energy(sigma->0) =      -11.09210874
  exchange ACFDT corr.  =         0.00319387  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6482
    SETDIJ:  cpu time      1.2264: real time      1.2317
    TRIAL :  cpu time     21.6773: real time     21.8486
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0893: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.6374: real time     23.8202

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4836940E-04  (-0.3657575E-03)
 number of electron      12.0000000 magnetization       0.2313796
 augmentation part       -0.0034777 magnetization       0.0002377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.66632938
  -Hartree energ DENC   =      -484.00844071
  -exchange      EXHF   =        26.35416149
  -V(xc)+E(xc)   XCENC  =       -66.95656501
  PAW double counting   =     83194.75095812   -83113.98319271
  entropy T*S    EENTRO =         0.00799651
  eigenvalues    EBANDS =       -34.83017355
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08949075 eV

  energy without entropy =      -11.09748726  energy(sigma->0) =      -11.09215625
  exchange ACFDT corr.  =         0.00319341  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6480
    SETDIJ:  cpu time      1.2323: real time      1.2377
    TRIAL :  cpu time     21.6564: real time     21.8302
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0892: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.6220: real time     23.8073

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6586776E-04  (-0.3008206E-04)
 number of electron      12.0000000 magnetization       0.2313911
 augmentation part       -0.0034777 magnetization       0.0002377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.66632938
  -Hartree energ DENC   =      -484.00614415
  -exchange      EXHF   =        26.35408432
  -V(xc)+E(xc)   XCENC  =       -66.95659410
  PAW double counting   =     83195.53782009   -83114.77006391
  entropy T*S    EENTRO =         0.00799421
  eigenvalues    EBANDS =       -34.83241791
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08955661 eV

  energy without entropy =      -11.09755082  energy(sigma->0) =      -11.09222135
  exchange ACFDT corr.  =         0.00319218  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6486
    SETDIJ:  cpu time      1.2318: real time      1.2371
    TRIAL :  cpu time     21.6490: real time     21.8205
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.6146: real time     23.7976

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2538342E-04  (-0.9026303E-04)
 number of electron      12.0000000 magnetization       0.2313970
 augmentation part       -0.0034778 magnetization       0.0002375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.66632938
  -Hartree energ DENC   =      -484.02167413
  -exchange      EXHF   =        26.35411125
  -V(xc)+E(xc)   XCENC  =       -66.95658739
  PAW double counting   =     83196.65366626   -83115.88590595
  entropy T*S    EENTRO =         0.00799328
  eigenvalues    EBANDS =       -34.81694878
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08958200 eV

  energy without entropy =      -11.09757528  energy(sigma->0) =      -11.09224642
  exchange ACFDT corr.  =         0.00319132  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6433: real time      0.6485
    SETDIJ:  cpu time      1.2325: real time      1.2379
    TRIAL :  cpu time     21.6645: real time     21.8379
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0889: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     23.6308: real time     23.8157

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1209209E-04  (-0.1175549E-04)
 number of electron      12.0000000 magnetization       0.2313975
 augmentation part       -0.0034777 magnetization       0.0002374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.66632938
  -Hartree energ DENC   =      -484.03325962
  -exchange      EXHF   =        26.35415909
  -V(xc)+E(xc)   XCENC  =       -66.95657280
  PAW double counting   =     83197.87034634   -83117.10258138
  entropy T*S    EENTRO =         0.00799311
  eigenvalues    EBANDS =       -34.80544153
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08959409 eV

  energy without entropy =      -11.09758720  energy(sigma->0) =      -11.09225846
  exchange ACFDT corr.  =         0.00319098  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6482
    SETDIJ:  cpu time      1.2284: real time      1.2337
    TRIAL :  cpu time     21.6763: real time     21.8482
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0894: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.6384: real time     23.8219

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9529962E-05  (-0.2254978E-04)
 number of electron      12.0000000 magnetization       0.2313952
 augmentation part       -0.0034772 magnetization       0.0002372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.66632938
  -Hartree energ DENC   =      -484.03388697
  -exchange      EXHF   =        26.35418484
  -V(xc)+E(xc)   XCENC  =       -66.95656472
  PAW double counting   =     83199.21896906   -83118.45121742
  entropy T*S    EENTRO =         0.00799340
  eigenvalues    EBANDS =       -34.80484405
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08960362 eV

  energy without entropy =      -11.09759702  energy(sigma->0) =      -11.09226808
  exchange ACFDT corr.  =         0.00319083  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6484
    SETDIJ:  cpu time      1.2293: real time      1.2349
    TRIAL :  cpu time     21.6981: real time     21.8706
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.5299: real time     21.6996
    CHARGE:  cpu time      0.0886: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     45.1907: real time     45.5447

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2108762E-05  (-0.4060103E-05)
 number of electron      12.0000000 magnetization       0.2313935
 augmentation part       -0.0034767 magnetization       0.0002370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.66632938
  -Hartree energ DENC   =      -484.02883617
  -exchange      EXHF   =        26.35417711
  -V(xc)+E(xc)   XCENC  =       -66.95656433
  PAW double counting   =     83200.54708562   -83119.77934438
  entropy T*S    EENTRO =         0.00799387
  eigenvalues    EBANDS =       -34.80988716
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08960573 eV

  energy without entropy =      -11.09759960  energy(sigma->0) =      -11.09227035
  exchange ACFDT corr.  =         0.00319080  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1044


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5678       2 -70.3228       3 -70.3382       4 -70.6018
 
 
 
 E-fermi :   2.5856     XC(G=0):  -4.8065     alpha+bet : -8.1680

 Fermi energy:         2.5856444633

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2581      1.00000
      2     -10.1015      1.00000
      3      -8.0865      1.00000
      4      -5.5026      1.00000
      5      -2.1128      1.00000
      6       1.4170      1.00000
      7       4.4184     -0.00000
      8       6.4673     -0.00000
      9       6.5945     -0.00000
     10      10.6965      0.00000
     11      10.8283      0.00000
     12      15.6724      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4218      1.00000
      2      -9.2615      1.00000
      3      -7.2337      1.00000
      4      -4.6374      1.00000
      5      -1.2517      1.00000
      6       2.2824      1.02693
      7       5.1303     -0.00000
      8       7.1440     -0.00000
      9       7.2560     -0.00000
     10       9.1993      0.00000
     11      10.0052      0.00000
     12      11.3220      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4218      1.00000
      2      -9.2615      1.00000
      3      -7.2337      1.00000
      4      -4.6374      1.00000
      5      -1.2517      1.00000
      6       2.2824      1.02693
      7       5.1303     -0.00000
      8       7.1440     -0.00000
      9       7.2560     -0.00000
     10       9.1993      0.00000
     11      10.0052      0.00000
     12      11.3220      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4218      1.00000
      2      -9.2615      1.00000
      3      -7.2337      1.00000
      4      -4.6374      1.00000
      5      -1.2517      1.00000
      6       2.2824      1.02693
      7       5.1303     -0.00000
      8       7.1440     -0.00000
      9       7.2560     -0.00000
     10       9.1993      0.00000
     11      10.0052      0.00000
     12      11.3220      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.9100      1.00000
      2      -6.7367      1.00000
      3      -4.6729      1.00000
      4      -2.0844      1.00000
      5       1.1554      1.00000
      6       2.1945      1.00919
      7       3.3987     -0.00000
      8       4.8966     -0.00000
      9       5.3558     -0.00000
     10       7.3202     -0.00000
     11       7.6788     -0.00000
     12       9.2548      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9100      1.00000
      2      -6.7367      1.00000
      3      -4.6729      1.00000
      4      -2.0844      1.00000
      5       1.1554      1.00000
      6       2.1945      1.00919
      7       3.3987     -0.00000
      8       4.8966     -0.00000
      9       5.3558     -0.00000
     10       7.3202     -0.00000
     11       7.6788     -0.00000
     12       9.2548      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9100      1.00000
      2      -6.7367      1.00000
      3      -4.6729      1.00000
      4      -2.0844      1.00000
      5       1.1554      1.00000
      6       2.1945      1.00919
      7       3.3987     -0.00000
      8       4.8966     -0.00000
      9       5.3558     -0.00000
     10       7.3202     -0.00000
     11       7.6788     -0.00000
     12       9.2553      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7285      1.00000
      2      -3.7089      1.00000
      3      -2.5543      1.00000
      4      -2.5427      1.00000
      5      -0.7772      1.00000
      6       0.0799      1.00000
      7       2.1856      1.00800
      8       2.4062      1.01085
      9       5.1985     -0.00000
     10       5.5729     -0.00000
     11       8.1801      0.00000
     12       8.8247      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7285      1.00000
      2      -3.7089      1.00000
      3      -2.5543      1.00000
      4      -2.5427      1.00000
      5      -0.7772      1.00000
      6       0.0799      1.00000
      7       2.1856      1.00800
      8       2.4062      1.01085
      9       5.1985     -0.00000
     10       5.5729     -0.00000
     11       8.1801      0.00000
     12       8.8247      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7285      1.00000
      2      -3.7089      1.00000
      3      -2.5543      1.00000
      4      -2.5427      1.00000
      5      -0.7772      1.00000
      6       0.0799      1.00000
      7       2.1856      1.00800
      8       2.4062      1.01085
      9       5.1985     -0.00000
     10       5.5729     -0.00000
     11       8.1801      0.00000
     12       8.8247      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7470      1.00000
      2      -7.5791      1.00000
      3      -5.5248      1.00000
      4      -2.9183      1.00000
      5       0.4482      1.00000
      6       3.8198     -0.00000
      7       5.7963     -0.00000
      8       6.2690     -0.00000
      9       6.8462     -0.00000
     10       7.1341     -0.00000
     11       7.2404     -0.00000
     12       8.6691      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7470      1.00000
      2      -7.5791      1.00000
      3      -5.5248      1.00000
      4      -2.9183      1.00000
      5       0.4482      1.00000
      6       3.8198     -0.00000
      7       5.7963     -0.00000
      8       6.2690     -0.00000
      9       6.8462     -0.00000
     10       7.1341     -0.00000
     11       7.2404     -0.00000
     12       8.6691      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7470      1.00000
      2      -7.5791      1.00000
      3      -5.5248      1.00000
      4      -2.9183      1.00000
      5       0.4482      1.00000
      6       3.8198     -0.00000
      7       5.7963     -0.00000
      8       6.2690     -0.00000
      9       6.8462     -0.00000
     10       7.1341     -0.00000
     11       7.2404     -0.00000
     12       8.6691      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3841      1.00000
      2      -4.2074      1.00000
      3      -2.1388      1.00000
      4      -0.4526      1.00000
      5       0.2772      1.00000
      6       1.1761      1.00000
      7       2.9782     -0.00899
      8       3.7688     -0.00000
      9       4.5241     -0.00000
     10       5.3095     -0.00000
     11       6.0492     -0.00000
     12       7.2720     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3841      1.00000
      2      -4.2074      1.00000
      3      -2.1388      1.00000
      4      -0.4526      1.00000
      5       0.2772      1.00000
      6       1.1761      1.00000
      7       2.9782     -0.00899
      8       3.7688     -0.00000
      9       4.5241     -0.00000
     10       5.3095     -0.00000
     11       6.0492     -0.00000
     12       7.2720     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3841      1.00000
      2      -4.2074      1.00000
      3      -2.1388      1.00000
      4      -0.4526      1.00000
      5       0.2772      1.00000
      6       1.1761      1.00000
      7       2.9782     -0.00899
      8       3.7688     -0.00000
      9       4.5241     -0.00000
     10       5.3095     -0.00000
     11       6.0492     -0.00000
     12       7.2720     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3841      1.00000
      2      -4.2074      1.00000
      3      -2.1388      1.00000
      4      -0.4526      1.00000
      5       0.2772      1.00000
      6       1.1761      1.00000
      7       2.9782     -0.00899
      8       3.7688     -0.00000
      9       4.5241     -0.00000
     10       5.3095     -0.00000
     11       6.0492     -0.00000
     12       7.2720     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3841      1.00000
      2      -4.2074      1.00000
      3      -2.1388      1.00000
      4      -0.4526      1.00000
      5       0.2772      1.00000
      6       1.1761      1.00000
      7       2.9782     -0.00899
      8       3.7688     -0.00000
      9       4.5241     -0.00000
     10       5.3095     -0.00000
     11       6.0492     -0.00000
     12       7.2720     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3841      1.00000
      2      -4.2074      1.00000
      3      -2.1388      1.00000
      4      -0.4526      1.00000
      5       0.2772      1.00000
      6       1.1761      1.00000
      7       2.9782     -0.00899
      8       3.7688     -0.00000
      9       4.5241     -0.00000
     10       5.3095     -0.00000
     11       6.0492     -0.00000
     12       7.2720     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.2009      1.00000
      2      -1.1494      1.00000
      3      -1.1481      1.00000
      4      -0.1234      1.00000
      5      -0.1201      1.00000
      6      -0.0365      1.00000
      7       1.6897      1.00000
      8       1.7054      1.00000
      9       3.1768     -0.00012
     10       4.7576     -0.00000
     11       4.9988     -0.00000
     12       5.0081     -0.00000
 Fermi energy:         2.5856444633

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1643      1.00000
      2      -9.9945      1.00000
      3      -7.9573      1.00000
      4      -5.2734      1.00000
      5      -1.8785      1.00000
      6       2.1040      1.00173
      7       4.5284     -0.00000
      8       6.5364     -0.00000
      9       6.7334     -0.00000
     10      10.8007      0.00000
     11      10.9066      0.00000
     12      15.7182      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3310      1.00000
      2      -9.1594      1.00000
      3      -7.1144      1.00000
      4      -4.4252      1.00000
      5      -1.0512      1.00000
      6       2.8692     -0.03109
      7       5.2194     -0.00000
      8       7.1990     -0.00000
      9       7.3734     -0.00000
     10       9.2512      0.00000
     11      10.0581      0.00000
     12      11.4008      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3310      1.00000
      2      -9.1594      1.00000
      3      -7.1144      1.00000
      4      -4.4252      1.00000
      5      -1.0512      1.00000
      6       2.8692     -0.03109
      7       5.2194     -0.00000
      8       7.1990     -0.00000
      9       7.3734     -0.00000
     10       9.2512      0.00000
     11      10.0581      0.00000
     12      11.4008      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3310      1.00000
      2      -9.1594      1.00000
      3      -7.1144      1.00000
      4      -4.4252      1.00000
      5      -1.0512      1.00000
      6       2.8692     -0.03109
      7       5.2194     -0.00000
      8       7.1990     -0.00000
      9       7.3734     -0.00000
     10       9.2512      0.00000
     11      10.0581      0.00000
     12      11.4008      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8270      1.00000
      2      -6.6455      1.00000
      3      -4.5741      1.00000
      4      -1.9054      1.00000
      5       1.2577      1.00000
      6       2.2963      1.02992
      7       3.4698     -0.00000
      8       5.2094     -0.00000
      9       5.4272     -0.00000
     10       7.3587     -0.00000
     11       7.7870     -0.00000
     12       9.2795      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8270      1.00000
      2      -6.6455      1.00000
      3      -4.5741      1.00000
      4      -1.9054      1.00000
      5       1.2577      1.00000
      6       2.2963      1.02992
      7       3.4698     -0.00000
      8       5.2094     -0.00000
      9       5.4272     -0.00000
     10       7.3587     -0.00000
     11       7.7870     -0.00000
     12       9.2790      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8270      1.00000
      2      -6.6455      1.00000
      3      -4.5741      1.00000
      4      -1.9054      1.00000
      5       1.2577      1.00000
      6       2.2963      1.02992
      7       3.4698     -0.00000
      8       5.2094     -0.00000
      9       5.4272     -0.00000
     10       7.3587     -0.00000
     11       7.7870     -0.00000
     12       9.2792      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6686      1.00000
      2      -3.6242      1.00000
      3      -2.4904      1.00000
      4      -2.4485      1.00000
      5      -0.7006      1.00000
      6       0.1506      1.00000
      7       2.2857      1.02768
      8       2.6442      0.26383
      9       5.2839     -0.00000
     10       5.6727     -0.00000
     11       8.3652      0.00000
     12       9.0163      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6686      1.00000
      2      -3.6242      1.00000
      3      -2.4904      1.00000
      4      -2.4485      1.00000
      5      -0.7006      1.00000
      6       0.1506      1.00000
      7       2.2857      1.02768
      8       2.6442      0.26384
      9       5.2839     -0.00000
     10       5.6727     -0.00000
     11       8.3652      0.00000
     12       9.0163      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6686      1.00000
      2      -3.6242      1.00000
      3      -2.4904      1.00000
      4      -2.4485      1.00000
      5      -0.7006      1.00000
      6       0.1506      1.00000
      7       2.2857      1.02768
      8       2.6442      0.26383
      9       5.2839     -0.00000
     10       5.6727     -0.00000
     11       8.3652      0.00000
     12       9.0163      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6617      1.00000
      2      -7.4853      1.00000
      3      -5.4217      1.00000
      4      -2.7345      1.00000
      5       0.5909      1.00000
      6       4.2143     -0.00000
      7       5.8640     -0.00000
      8       6.3300     -0.00000
      9       6.8845     -0.00000
     10       7.1867     -0.00000
     11       7.3036     -0.00000
     12       8.6974      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6617      1.00000
      2      -7.4853      1.00000
      3      -5.4217      1.00000
      4      -2.7345      1.00000
      5       0.5909      1.00000
      6       4.2143     -0.00000
      7       5.8640     -0.00000
      8       6.3300     -0.00000
      9       6.8845     -0.00000
     10       7.1867     -0.00000
     11       7.3036     -0.00000
     12       8.6974      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6617      1.00000
      2      -7.4853      1.00000
      3      -5.4217      1.00000
      4      -2.7345      1.00000
      5       0.5909      1.00000
      6       4.2143     -0.00000
      7       5.8640     -0.00000
      8       6.3300     -0.00000
      9       6.8845     -0.00000
     10       7.1867     -0.00000
     11       7.3036     -0.00000
     12       8.6974      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3081      1.00000
      2      -4.1262      1.00000
      3      -2.0541      1.00000
      4      -0.3704      1.00000
      5       0.3593      1.00000
      6       1.2923      1.00000
      7       3.0427     -0.00286
      8       3.8510     -0.00000
      9       4.6228     -0.00000
     10       5.3911     -0.00000
     11       6.1493     -0.00000
     12       7.4775     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3081      1.00000
      2      -4.1262      1.00000
      3      -2.0541      1.00000
      4      -0.3704      1.00000
      5       0.3593      1.00000
      6       1.2923      1.00000
      7       3.0427     -0.00286
      8       3.8510     -0.00000
      9       4.6228     -0.00000
     10       5.3911     -0.00000
     11       6.1493     -0.00000
     12       7.4777     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3081      1.00000
      2      -4.1262      1.00000
      3      -2.0541      1.00000
      4      -0.3704      1.00000
      5       0.3593      1.00000
      6       1.2923      1.00000
      7       3.0427     -0.00286
      8       3.8510     -0.00000
      9       4.6228     -0.00000
     10       5.3911     -0.00000
     11       6.1493     -0.00000
     12       7.4777     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3081      1.00000
      2      -4.1262      1.00000
      3      -2.0541      1.00000
      4      -0.3704      1.00000
      5       0.3593      1.00000
      6       1.2923      1.00000
      7       3.0427     -0.00286
      8       3.8510     -0.00000
      9       4.6228     -0.00000
     10       5.3911     -0.00000
     11       6.1493     -0.00000
     12       7.4777     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3081      1.00000
      2      -4.1262      1.00000
      3      -2.0541      1.00000
      4      -0.3704      1.00000
      5       0.3593      1.00000
      6       1.2923      1.00000
      7       3.0427     -0.00286
      8       3.8510     -0.00000
      9       4.6228     -0.00000
     10       5.3911     -0.00000
     11       6.1493     -0.00000
     12       7.4777     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3081      1.00000
      2      -4.1262      1.00000
      3      -2.0541      1.00000
      4      -0.3704      1.00000
      5       0.3593      1.00000
      6       1.2923      1.00000
      7       3.0427     -0.00286
      8       3.8510     -0.00000
      9       4.6228     -0.00000
     10       5.3911     -0.00000
     11       6.1493     -0.00000
     12       7.4788     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1557      1.00000
      2      -1.0691      1.00000
      3      -1.0683      1.00000
      4      -0.0402      1.00000
      5      -0.0367      1.00000
      6       0.0050      1.00000
      7       1.7391      1.00000
      8       1.7535      1.00000
      9       3.2547     -0.00001
     10       4.8579     -0.00000
     11       5.1278     -0.00000
     12       5.1382     -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
  8.088  13.808  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000
 13.808  23.567  -0.000  -0.003  -0.000  -0.000  -0.008  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.774  -0.000   0.000
 -0.005  -0.008  -0.000   5.470  -0.000  -0.000  15.781  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.087  13.807   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.807  23.564   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.772  -0.000   0.000
 -0.005  -0.009  -0.000   5.469   0.000  -0.000  15.779   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.772
 total augmentation occupancy for first ion, spin component:           1
115.833 -61.865  -0.000  -0.282   0.000   0.000   0.010  -0.000
-61.865  33.042   0.000   0.142  -0.000  -0.000  -0.004   0.000
 -0.000   0.000   2.065   0.000  -0.000  -0.320  -0.000   0.000
 -0.282   0.142   0.000   1.662   0.000  -0.000  -0.255  -0.000
  0.000  -0.000  -0.000   0.000   2.065   0.000   0.000  -0.320
  0.000  -0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
  0.010  -0.004  -0.000  -0.255   0.000   0.000   0.039  -0.000
 -0.000   0.000   0.000  -0.000  -0.320  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.048   0.020  -0.000   0.140   0.000   0.000  -0.021  -0.000
  0.020  -0.007   0.000  -0.074  -0.000  -0.000   0.011   0.000
 -0.000   0.000   0.016  -0.000   0.000  -0.003   0.000  -0.000
  0.140  -0.074  -0.000   0.165  -0.000   0.000  -0.024   0.000
  0.000  -0.000   0.000  -0.000   0.016  -0.000   0.000  -0.003
  0.000  -0.000  -0.003   0.000  -0.000   0.000  -0.000   0.000
 -0.021   0.011   0.000  -0.024   0.000  -0.000   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.003   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.7739: real time     17.8992
    FORNL :  cpu time      0.3058: real time      0.3102
    FORCOR:  cpu time      1.8800: real time      1.8905
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.520E-06 -.869E-06 0.152E+03   0.439E-13 0.305E-13 -.151E+03   0.809E-06 0.716E-06 -.816E+00
   -.173E-05 0.147E-05 0.488E+02   -.120E-12 -.713E-13 -.498E+02   0.198E-05 -.134E-05 0.106E+01
   -.104E-05 0.116E-05 -.490E+02   0.121E-12 0.738E-13 0.500E+02   0.119E-05 -.994E-06 -.103E+01
   0.992E-07 -.762E-06 -.152E+03   -.441E-13 -.282E-13 0.151E+03   0.104E-06 0.693E-06 0.789E+00
 -----------------------------------------------------------------------------------------------
   -.405E-05 0.655E-06 -.186E-01   0.721E-15 0.484E-14 0.000E+00   0.408E-05 -.922E-06 -.120E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000     -0.033409
      1.42873      0.82488      2.35965        -0.000001     -0.000000     -0.003116
      2.85746      1.64976      4.77054         0.000001      0.000001      0.009986
      0.00000      0.00000      7.13633        -0.000000     -0.000000      0.026539
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.019938


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08960573 eV

  energy  without entropy=      -11.09759960  energy(sigma->0) =      -11.09227035
 
 d Force = 0.3557162E-04[ 0.339E-04, 0.373E-04]  d Energy = 0.3393955E-04 0.163E-05
 d Force = 0.1796710E+00[ 0.180E+00, 0.180E+00]  d Ewald  = 0.1796710E+00-0.170E-09


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


    POTLOK:  cpu time      1.8748: real time      1.8854


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.393E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.4029
 eigenvalue spectrum of G is  0.4029


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


    WAVPRE:  cpu time      0.0053: real time      0.0562
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0164: real time      0.0165
    POTLOK:  cpu time      1.8630: real time      1.8741
    EDDIAG:  cpu time     21.5666: real time     21.7365
    CHARGE:  cpu time      0.0890: real time      0.0899
 writing wavefunctions
     LOOP+:  cpu time    256.1956: real time    258.4318


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


    POTLOK:  cpu time      0.6456: real time      0.6506
    SETDIJ:  cpu time      1.2228: real time      1.2283
    TRIAL :  cpu time     21.6960: real time     21.8693
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0894: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time     23.6564: real time     23.8420

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4191128E-03  (-0.1349138E-02)
 number of electron      12.0000000 magnetization       0.2314845
 augmentation part       -0.0034797 magnetization       0.0002372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.59287331
  -Hartree energ DENC   =      -484.00471898
  -exchange      EXHF   =        26.35400233
  -V(xc)+E(xc)   XCENC  =       -66.95661814
  PAW double counting   =     83199.56299159   -83118.79520430
  entropy T*S    EENTRO =         0.00800001
  eigenvalues    EBANDS =       -34.75994291
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08918451 eV

  energy without entropy =      -11.09718451  energy(sigma->0) =      -11.09185118
  exchange ACFDT corr.  =         0.00319690  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6481
    SETDIJ:  cpu time      1.2217: real time      1.2270
    TRIAL :  cpu time     21.6695: real time     21.8423
    CORREC:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0893: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time     23.6249: real time     23.8092

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2953434E-03  (-0.3943961E-04)
 number of electron      12.0000000 magnetization       0.2314687
 augmentation part       -0.0034790 magnetization       0.0002369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.59287331
  -Hartree energ DENC   =      -483.97082048
  -exchange      EXHF   =        26.35383631
  -V(xc)+E(xc)   XCENC  =       -66.95667617
  PAW double counting   =     83199.86204726   -83119.09427101
  entropy T*S    EENTRO =         0.00800151
  eigenvalues    EBANDS =       -34.79390222
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08947985 eV

  energy without entropy =      -11.09748136  energy(sigma->0) =      -11.09214702
  exchange ACFDT corr.  =         0.00319666  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6483
    SETDIJ:  cpu time      1.2264: real time      1.2316
    TRIAL :  cpu time     21.7027: real time     21.8764
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0893: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.6629: real time     23.8479

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3569752E-04  (-0.3436431E-03)
 number of electron      12.0000000 magnetization       0.2314650
 augmentation part       -0.0034786 magnetization       0.0002369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.59287331
  -Hartree energ DENC   =      -483.94498629
  -exchange      EXHF   =        26.35367950
  -V(xc)+E(xc)   XCENC  =       -66.95673179
  PAW double counting   =     83200.37486823   -83119.60708650
  entropy T*S    EENTRO =         0.00800218
  eigenvalues    EBANDS =       -34.81956667
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08951555 eV

  energy without entropy =      -11.09751773  energy(sigma->0) =      -11.09218294
  exchange ACFDT corr.  =         0.00319678  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6487
    SETDIJ:  cpu time      1.2276: real time      1.2333
    TRIAL :  cpu time     21.6871: real time     21.8599
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.6489: real time     23.8335

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6076570E-04  (-0.2309379E-04)
 number of electron      12.0000000 magnetization       0.2314739
 augmentation part       -0.0034783 magnetization       0.0002369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.59287331
  -Hartree energ DENC   =      -483.94235390
  -exchange      EXHF   =        26.35361708
  -V(xc)+E(xc)   XCENC  =       -66.95675600
  PAW double counting   =     83201.11598799   -83120.34819314
  entropy T*S    EENTRO =         0.00800099
  eigenvalues    EBANDS =       -34.82218700
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08957631 eV

  energy without entropy =      -11.09757731  energy(sigma->0) =      -11.09224331
  exchange ACFDT corr.  =         0.00319693  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6485
    SETDIJ:  cpu time      1.2200: real time      1.2255
    TRIAL :  cpu time     21.6816: real time     21.8544
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0888: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.6351: real time     23.8200

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1998972E-04  (-0.8565321E-04)
 number of electron      12.0000000 magnetization       0.2314829
 augmentation part       -0.0034782 magnetization       0.0002369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.59287331
  -Hartree energ DENC   =      -483.95264665
  -exchange      EXHF   =        26.35364142
  -V(xc)+E(xc)   XCENC  =       -66.95674983
  PAW double counting   =     83202.09097229   -83121.32318362
  entropy T*S    EENTRO =         0.00799982
  eigenvalues    EBANDS =       -34.81193737
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08959630 eV

  energy without entropy =      -11.09759613  energy(sigma->0) =      -11.09226291
  exchange ACFDT corr.  =         0.00319661  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6432: real time      0.6480
    SETDIJ:  cpu time      1.2232: real time      1.2288
    TRIAL :  cpu time     21.6896: real time     21.8617
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.6465: real time     23.8299

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1145055E-04  (-0.9252630E-05)
 number of electron      12.0000000 magnetization       0.2314845
 augmentation part       -0.0034781 magnetization       0.0002369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.59287331
  -Hartree energ DENC   =      -483.96085683
  -exchange      EXHF   =        26.35368482
  -V(xc)+E(xc)   XCENC  =       -66.95673649
  PAW double counting   =     83203.05422960   -83122.28644641
  entropy T*S    EENTRO =         0.00800000
  eigenvalues    EBANDS =       -34.80378873
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08960775 eV

  energy without entropy =      -11.09760776  energy(sigma->0) =      -11.09227442
  exchange ACFDT corr.  =         0.00319630  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6482
    SETDIJ:  cpu time      1.2217: real time      1.2271
    TRIAL :  cpu time     21.7219: real time     21.8957
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0894: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time     23.6771: real time     23.8627

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7677518E-05  (-0.2163848E-04)
 number of electron      12.0000000 magnetization       0.2314824
 augmentation part       -0.0034779 magnetization       0.0002370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.59287331
  -Hartree energ DENC   =      -483.96165420
  -exchange      EXHF   =        26.35370545
  -V(xc)+E(xc)   XCENC  =       -66.95673041
  PAW double counting   =     83203.93083317   -83123.16305852
  entropy T*S    EENTRO =         0.00800072
  eigenvalues    EBANDS =       -34.80301739
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08961543 eV

  energy without entropy =      -11.09761615  energy(sigma->0) =      -11.09228234
  exchange ACFDT corr.  =         0.00319639  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6480
    SETDIJ:  cpu time      1.2298: real time      1.2355
    TRIAL :  cpu time     21.7006: real time     21.8737
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.5506: real time     21.7213
    CHARGE:  cpu time      0.0887: real time      0.0896
    --------------------------------------------
      LOOP:  cpu time     45.2144: real time     45.5697

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2121131E-05  (-0.3203371E-05)
 number of electron      12.0000000 magnetization       0.2314823
 augmentation part       -0.0034775 magnetization       0.0002371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.59287331
  -Hartree energ DENC   =      -483.95839495
  -exchange      EXHF   =        26.35370176
  -V(xc)+E(xc)   XCENC  =       -66.95673096
  PAW double counting   =     83204.70584662   -83123.93807170
  entropy T*S    EENTRO =         0.00800102
  eigenvalues    EBANDS =       -34.80627873
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08961755 eV

  energy without entropy =      -11.09761857  energy(sigma->0) =      -11.09228456
  exchange ACFDT corr.  =         0.00319664  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0694


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5946       2 -70.3354       3 -70.3255       4 -70.5748
 
 
 
 E-fermi :   2.5853     XC(G=0):  -4.8066     alpha+bet : -8.1680

 Fermi energy:         2.5853463253

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2576      1.00000
      2     -10.1010      1.00000
      3      -8.0861      1.00000
      4      -5.5029      1.00000
      5      -2.1127      1.00000
      6       1.4167      1.00000
      7       4.4181     -0.00000
      8       6.4671     -0.00000
      9       6.5942     -0.00000
     10      10.6962      0.00000
     11      10.8282      0.00000
     12      15.6725      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4213      1.00000
      2      -9.2610      1.00000
      3      -7.2334      1.00000
      4      -4.6377      1.00000
      5      -1.2517      1.00000
      6       2.2820      1.02690
      7       5.1300     -0.00000
      8       7.1438     -0.00000
      9       7.2557     -0.00000
     10       9.1996      0.00000
     11      10.0056      0.00000
     12      11.3217      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4213      1.00000
      2      -9.2610      1.00000
      3      -7.2334      1.00000
      4      -4.6377      1.00000
      5      -1.2517      1.00000
      6       2.2820      1.02690
      7       5.1300     -0.00000
      8       7.1438     -0.00000
      9       7.2557     -0.00000
     10       9.1996      0.00000
     11      10.0056      0.00000
     12      11.3217      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4213      1.00000
      2      -9.2610      1.00000
      3      -7.2334      1.00000
      4      -4.6377      1.00000
      5      -1.2517      1.00000
      6       2.2820      1.02690
      7       5.1300     -0.00000
      8       7.1438     -0.00000
      9       7.2557     -0.00000
     10       9.1996      0.00000
     11      10.0056      0.00000
     12      11.3217      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.9096      1.00000
      2      -6.7362      1.00000
      3      -4.6725      1.00000
      4      -2.0847      1.00000
      5       1.1555      1.00000
      6       2.1948      1.00930
      7       3.3991     -0.00000
      8       4.8963     -0.00000
      9       5.3561     -0.00000
     10       7.3198     -0.00000
     11       7.6785     -0.00000
     12       9.2542      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9096      1.00000
      2      -6.7362      1.00000
      3      -4.6725      1.00000
      4      -2.0847      1.00000
      5       1.1555      1.00000
      6       2.1948      1.00930
      7       3.3991     -0.00000
      8       4.8963     -0.00000
      9       5.3561     -0.00000
     10       7.3198     -0.00000
     11       7.6785     -0.00000
     12       9.2544      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9096      1.00000
      2      -6.7362      1.00000
      3      -4.6725      1.00000
      4      -2.0847      1.00000
      5       1.1555      1.00000
      6       2.1948      1.00930
      7       3.3991     -0.00000
      8       4.8963     -0.00000
      9       5.3561     -0.00000
     10       7.3198     -0.00000
     11       7.6785     -0.00000
     12       9.2550      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7281      1.00000
      2      -3.7085      1.00000
      3      -2.5544      1.00000
      4      -2.5416      1.00000
      5      -0.7768      1.00000
      6       0.0802      1.00000
      7       2.1854      1.00801
      8       2.4058      1.01093
      9       5.1986     -0.00000
     10       5.5728     -0.00000
     11       8.1798      0.00000
     12       8.8245      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7281      1.00000
      2      -3.7085      1.00000
      3      -2.5544      1.00000
      4      -2.5416      1.00000
      5      -0.7768      1.00000
      6       0.0802      1.00000
      7       2.1854      1.00801
      8       2.4058      1.01093
      9       5.1986     -0.00000
     10       5.5728     -0.00000
     11       8.1798      0.00000
     12       8.8245      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7281      1.00000
      2      -3.7085      1.00000
      3      -2.5544      1.00000
      4      -2.5416      1.00000
      5      -0.7768      1.00000
      6       0.0802      1.00000
      7       2.1854      1.00801
      8       2.4058      1.01093
      9       5.1986     -0.00000
     10       5.5728     -0.00000
     11       8.1798      0.00000
     12       8.8245      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7465      1.00000
      2      -7.5787      1.00000
      3      -5.5245      1.00000
      4      -2.9186      1.00000
      5       0.4483      1.00000
      6       3.8196     -0.00000
      7       5.7966     -0.00000
      8       6.2693     -0.00000
      9       6.8461     -0.00000
     10       7.1342     -0.00000
     11       7.2412     -0.00000
     12       8.6675      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7465      1.00000
      2      -7.5787      1.00000
      3      -5.5245      1.00000
      4      -2.9186      1.00000
      5       0.4483      1.00000
      6       3.8196     -0.00000
      7       5.7966     -0.00000
      8       6.2693     -0.00000
      9       6.8461     -0.00000
     10       7.1342     -0.00000
     11       7.2412     -0.00000
     12       8.6675      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7465      1.00000
      2      -7.5787      1.00000
      3      -5.5245      1.00000
      4      -2.9186      1.00000
      5       0.4483      1.00000
      6       3.8196     -0.00000
      7       5.7966     -0.00000
      8       6.2693     -0.00000
      9       6.8461     -0.00000
     10       7.1342     -0.00000
     11       7.2412     -0.00000
     12       8.6675      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3837      1.00000
      2      -4.2070      1.00000
      3      -2.1385      1.00000
      4      -0.4522      1.00000
      5       0.2773      1.00000
      6       1.1763      1.00000
      7       2.9785     -0.00892
      8       3.7689     -0.00000
      9       4.5244     -0.00000
     10       5.3096     -0.00000
     11       6.0493     -0.00000
     12       7.2716     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3837      1.00000
      2      -4.2070      1.00000
      3      -2.1385      1.00000
      4      -0.4522      1.00000
      5       0.2773      1.00000
      6       1.1763      1.00000
      7       2.9785     -0.00892
      8       3.7689     -0.00000
      9       4.5244     -0.00000
     10       5.3096     -0.00000
     11       6.0493     -0.00000
     12       7.2716     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3837      1.00000
      2      -4.2070      1.00000
      3      -2.1385      1.00000
      4      -0.4522      1.00000
      5       0.2773      1.00000
      6       1.1763      1.00000
      7       2.9785     -0.00892
      8       3.7689     -0.00000
      9       4.5244     -0.00000
     10       5.3096     -0.00000
     11       6.0493     -0.00000
     12       7.2716     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3837      1.00000
      2      -4.2070      1.00000
      3      -2.1385      1.00000
      4      -0.4522      1.00000
      5       0.2773      1.00000
      6       1.1763      1.00000
      7       2.9785     -0.00892
      8       3.7689     -0.00000
      9       4.5244     -0.00000
     10       5.3096     -0.00000
     11       6.0493     -0.00000
     12       7.2716     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3837      1.00000
      2      -4.2070      1.00000
      3      -2.1385      1.00000
      4      -0.4522      1.00000
      5       0.2773      1.00000
      6       1.1763      1.00000
      7       2.9785     -0.00892
      8       3.7689     -0.00000
      9       4.5244     -0.00000
     10       5.3096     -0.00000
     11       6.0493     -0.00000
     12       7.2716     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3837      1.00000
      2      -4.2070      1.00000
      3      -2.1385      1.00000
      4      -0.4522      1.00000
      5       0.2773      1.00000
      6       1.1763      1.00000
      7       2.9785     -0.00892
      8       3.7689     -0.00000
      9       4.5244     -0.00000
     10       5.3096     -0.00000
     11       6.0493     -0.00000
     12       7.2716     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.2005      1.00000
      2      -1.1484      1.00000
      3      -1.1481      1.00000
      4      -0.1275      1.00000
      5      -0.1151      1.00000
      6      -0.0360      1.00000
      7       1.6939      1.00000
      8       1.7019      1.00000
      9       3.1771     -0.00012
     10       4.7573     -0.00000
     11       5.0028     -0.00000
     12       5.0034     -0.00000
 Fermi energy:         2.5853463253

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1638      1.00000
      2      -9.9940      1.00000
      3      -7.9569      1.00000
      4      -5.2736      1.00000
      5      -1.8785      1.00000
      6       2.1036      1.00172
      7       4.5281     -0.00000
      8       6.5363     -0.00000
      9       6.7331     -0.00000
     10      10.8004      0.00000
     11      10.9065      0.00000
     12      15.7173      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3305      1.00000
      2      -9.1588      1.00000
      3      -7.1140      1.00000
      4      -4.4254      1.00000
      5      -1.0511      1.00000
      6       2.8689     -0.03111
      7       5.2191     -0.00000
      8       7.1989     -0.00000
      9       7.3731     -0.00000
     10       9.2515      0.00000
     11      10.0586      0.00000
     12      11.4005      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3305      1.00000
      2      -9.1588      1.00000
      3      -7.1140      1.00000
      4      -4.4254      1.00000
      5      -1.0511      1.00000
      6       2.8689     -0.03111
      7       5.2191     -0.00000
      8       7.1989     -0.00000
      9       7.3731     -0.00000
     10       9.2515      0.00000
     11      10.0586      0.00000
     12      11.4005      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3305      1.00000
      2      -9.1588      1.00000
      3      -7.1140      1.00000
      4      -4.4254      1.00000
      5      -1.0511      1.00000
      6       2.8689     -0.03111
      7       5.2191     -0.00000
      8       7.1989     -0.00000
      9       7.3731     -0.00000
     10       9.2515      0.00000
     11      10.0586      0.00000
     12      11.4005      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8265      1.00000
      2      -6.6449      1.00000
      3      -4.5737      1.00000
      4      -1.9055      1.00000
      5       1.2579      1.00000
      6       2.2966      1.03009
      7       3.4703     -0.00000
      8       5.2092     -0.00000
      9       5.4275     -0.00000
     10       7.3585     -0.00000
     11       7.7868     -0.00000
     12       9.2793      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8265      1.00000
      2      -6.6449      1.00000
      3      -4.5737      1.00000
      4      -1.9055      1.00000
      5       1.2579      1.00000
      6       2.2966      1.03009
      7       3.4703     -0.00000
      8       5.2092     -0.00000
      9       5.4275     -0.00000
     10       7.3585     -0.00000
     11       7.7868     -0.00000
     12       9.2788      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8265      1.00000
      2      -6.6449      1.00000
      3      -4.5737      1.00000
      4      -1.9055      1.00000
      5       1.2579      1.00000
      6       2.2966      1.03009
      7       3.4703     -0.00000
      8       5.2092     -0.00000
      9       5.4275     -0.00000
     10       7.3584     -0.00000
     11       7.7868     -0.00000
     12       9.2791      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6682      1.00000
      2      -3.6237      1.00000
      3      -2.4900      1.00000
      4      -2.4478      1.00000
      5      -0.7001      1.00000
      6       0.1509      1.00000
      7       2.2855      1.02770
      8       2.6441      0.26287
      9       5.2841     -0.00000
     10       5.6727     -0.00000
     11       8.3649      0.00000
     12       9.0162      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6682      1.00000
      2      -3.6237      1.00000
      3      -2.4900      1.00000
      4      -2.4478      1.00000
      5      -0.7001      1.00000
      6       0.1509      1.00000
      7       2.2855      1.02770
      8       2.6441      0.26288
      9       5.2841     -0.00000
     10       5.6727     -0.00000
     11       8.3649      0.00000
     12       9.0162      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6682      1.00000
      2      -3.6237      1.00000
      3      -2.4900      1.00000
      4      -2.4478      1.00000
      5      -0.7001      1.00000
      6       0.1509      1.00000
      7       2.2855      1.02770
      8       2.6441      0.26287
      9       5.2841     -0.00000
     10       5.6727     -0.00000
     11       8.3649      0.00000
     12       9.0162      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6612      1.00000
      2      -7.4848      1.00000
      3      -5.4213      1.00000
      4      -2.7347      1.00000
      5       0.5910      1.00000
      6       4.2141     -0.00000
      7       5.8642     -0.00000
      8       6.3303     -0.00000
      9       6.8844     -0.00000
     10       7.1869     -0.00000
     11       7.3044     -0.00000
     12       8.6952      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6612      1.00000
      2      -7.4848      1.00000
      3      -5.4213      1.00000
      4      -2.7347      1.00000
      5       0.5910      1.00000
      6       4.2141     -0.00000
      7       5.8642     -0.00000
      8       6.3303     -0.00000
      9       6.8844     -0.00000
     10       7.1869     -0.00000
     11       7.3044     -0.00000
     12       8.6952      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6612      1.00000
      2      -7.4848      1.00000
      3      -5.4213      1.00000
      4      -2.7347      1.00000
      5       0.5910      1.00000
      6       4.2141     -0.00000
      7       5.8642     -0.00000
      8       6.3303     -0.00000
      9       6.8844     -0.00000
     10       7.1869     -0.00000
     11       7.3044     -0.00000
     12       8.6952      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3076      1.00000
      2      -4.1257      1.00000
      3      -2.0537      1.00000
      4      -0.3699      1.00000
      5       0.3595      1.00000
      6       1.2925      1.00000
      7       3.0430     -0.00283
      8       3.8512     -0.00000
      9       4.6231     -0.00000
     10       5.3913     -0.00000
     11       6.1495     -0.00000
     12       7.4762     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3076      1.00000
      2      -4.1257      1.00000
      3      -2.0537      1.00000
      4      -0.3699      1.00000
      5       0.3595      1.00000
      6       1.2925      1.00000
      7       3.0430     -0.00283
      8       3.8512     -0.00000
      9       4.6231     -0.00000
     10       5.3913     -0.00000
     11       6.1495     -0.00000
     12       7.4765     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3076      1.00000
      2      -4.1257      1.00000
      3      -2.0537      1.00000
      4      -0.3699      1.00000
      5       0.3595      1.00000
      6       1.2925      1.00000
      7       3.0430     -0.00283
      8       3.8512     -0.00000
      9       4.6231     -0.00000
     10       5.3913     -0.00000
     11       6.1495     -0.00000
     12       7.4765     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3076      1.00000
      2      -4.1257      1.00000
      3      -2.0537      1.00000
      4      -0.3699      1.00000
      5       0.3595      1.00000
      6       1.2925      1.00000
      7       3.0430     -0.00283
      8       3.8512     -0.00000
      9       4.6231     -0.00000
     10       5.3913     -0.00000
     11       6.1495     -0.00000
     12       7.4765     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3076      1.00000
      2      -4.1257      1.00000
      3      -2.0537      1.00000
      4      -0.3699      1.00000
      5       0.3595      1.00000
      6       1.2925      1.00000
      7       3.0430     -0.00283
      8       3.8512     -0.00000
      9       4.6231     -0.00000
     10       5.3913     -0.00000
     11       6.1495     -0.00000
     12       7.4765     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3076      1.00000
      2      -4.1257      1.00000
      3      -2.0537      1.00000
      4      -0.3699      1.00000
      5       0.3595      1.00000
      6       1.2925      1.00000
      7       3.0430     -0.00283
      8       3.8512     -0.00000
      9       4.6231     -0.00000
     10       5.3913     -0.00000
     11       6.1495     -0.00000
     12       7.4774     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1553      1.00000
      2      -1.0683      1.00000
      3      -1.0680      1.00000
      4      -0.0434      1.00000
      5      -0.0324      1.00000
      6       0.0055      1.00000
      7       1.7425      1.00000
      8       1.7509      1.00000
      9       3.2550     -0.00001
     10       4.8576     -0.00000
     11       5.1322     -0.00000
     12       5.1335     -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
  8.089  13.810   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.810  23.570   0.000  -0.003  -0.000   0.000  -0.008  -0.000
  0.000   0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879   0.000  -0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.008  -0.000   5.470   0.000  -0.000  15.782   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.088  13.808   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.808  23.567   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.773  -0.000   0.000
 -0.005  -0.009  -0.000   5.469  -0.000  -0.000  15.780   0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000   0.000  15.773
 total augmentation occupancy for first ion, spin component:           1
115.830 -61.864  -0.000  -0.282   0.000   0.000   0.010  -0.000
-61.864  33.041   0.000   0.141  -0.000  -0.000  -0.004   0.000
 -0.000   0.000   2.065   0.000  -0.000  -0.320  -0.000   0.000
 -0.282   0.141   0.000   1.661  -0.000  -0.000  -0.255   0.000
  0.000  -0.000  -0.000  -0.000   2.065   0.000   0.000  -0.320
  0.000  -0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
  0.010  -0.004  -0.000  -0.255   0.000   0.000   0.039  -0.000
 -0.000   0.000   0.000   0.000  -0.320  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.048   0.020  -0.000   0.140   0.000   0.000  -0.021  -0.000
  0.020  -0.007   0.000  -0.074  -0.000  -0.000   0.011   0.000
 -0.000   0.000   0.016  -0.000   0.000  -0.003   0.000  -0.000
  0.140  -0.074  -0.000   0.165  -0.000   0.000  -0.024   0.000
  0.000  -0.000   0.000  -0.000   0.016  -0.000   0.000  -0.003
  0.000  -0.000  -0.003   0.000  -0.000   0.000  -0.000   0.000
 -0.021   0.011   0.000  -0.024   0.000  -0.000   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.003   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.7636: real time     17.8903
    FORNL :  cpu time      0.3048: real time      0.3093
    FORCOR:  cpu time      1.8772: real time      1.8876
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.260E-07 -.187E-05 0.152E+03   0.401E-13 0.296E-13 -.151E+03   0.114E-06 0.174E-05 -.817E+00
   -.152E-05 0.275E-05 0.488E+02   -.117E-12 -.762E-13 -.498E+02   0.140E-05 -.248E-05 0.106E+01
   -.588E-06 0.349E-05 -.490E+02   0.119E-12 0.746E-13 0.500E+02   0.872E-06 -.407E-05 -.103E+01
   0.803E-06 -.156E-05 -.152E+03   -.415E-13 -.232E-13 0.151E+03   -.744E-06 0.133E-05 0.786E+00
 -----------------------------------------------------------------------------------------------
   -.134E-05 0.301E-05 0.213E-01   0.721E-15 0.484E-14 0.284E-13   0.164E-05 -.347E-05 -.450E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000     -0.040466
      1.42873      0.82488      2.35958        -0.000001      0.000000      0.005326
      2.85746      1.64976      4.77067         0.000001     -0.000000      0.017636
      0.00000      0.00000      7.13675         0.000000     -0.000000      0.017504
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000001      0.016681


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08961755 eV

  energy  without entropy=      -11.09761857  energy(sigma->0) =      -11.09228456
 
 d Force = 0.1094392E-04[ 0.923E-05, 0.127E-04]  d Energy = 0.1182395E-04-0.880E-06
 d Force = 0.7345607E-01[ 0.735E-01, 0.735E-01]  d Ewald  = 0.7345607E-01-0.118E-10


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


    POTLOK:  cpu time      1.8613: real time      1.8722


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.312E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.3357
 eigenvalue spectrum of G is  0.3357


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


    WAVPRE:  cpu time      1.0956: real time      1.1464
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0164: real time      0.0166
    POTLOK:  cpu time      1.8627: real time      1.8776
    EDDIAG:  cpu time     21.5727: real time     21.7450
    CHARGE:  cpu time      0.0891: real time      0.0900
 writing wavefunctions
     LOOP+:  cpu time    257.4088: real time    259.5808


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


    POTLOK:  cpu time      0.6452: real time      0.6508
    SETDIJ:  cpu time      1.2356: real time      1.2407
    TRIAL :  cpu time     21.6642: real time     21.8366
    CORREC:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0888: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.6367: real time     23.8218

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4679352E-03  (-0.1494251E-02)
 number of electron      12.0000000 magnetization       0.2316467
 augmentation part       -0.0034851 magnetization       0.0002379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.43609027
  -Hartree energ DENC   =      -483.87185595
  -exchange      EXHF   =        26.35323925
  -V(xc)+E(xc)   XCENC  =       -66.95688180
  PAW double counting   =     83199.52391626   -83118.75611497
  entropy T*S    EENTRO =         0.00801464
  eigenvalues    EBANDS =       -34.73498388
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08914750 eV

  energy without entropy =      -11.09716213  energy(sigma->0) =      -11.09181904
  exchange ACFDT corr.  =         0.00320781  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6482
    SETDIJ:  cpu time      1.2296: real time      1.2352
    TRIAL :  cpu time     21.6935: real time     21.8680
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0890: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.6567: real time     23.8428

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3325547E-03  (-0.5554029E-04)
 number of electron      12.0000000 magnetization       0.2316279
 augmentation part       -0.0034848 magnetization       0.0002375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.43609027
  -Hartree energ DENC   =      -483.82497346
  -exchange      EXHF   =        26.35296834
  -V(xc)+E(xc)   XCENC  =       -66.95697416
  PAW double counting   =     83199.09684208   -83118.32902103
  entropy T*S    EENTRO =         0.00801546
  eigenvalues    EBANDS =       -34.78185989
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08948005 eV

  energy without entropy =      -11.09749551  energy(sigma->0) =      -11.09215187
  exchange ACFDT corr.  =         0.00320872  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6487
    SETDIJ:  cpu time      1.2224: real time      1.2276
    TRIAL :  cpu time     21.7009: real time     21.8743
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0898: real time      0.0908
    --------------------------------------------
      LOOP:  cpu time     23.6581: real time     23.8429

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4810189E-04  (-0.3795706E-03)
 number of electron      12.0000000 magnetization       0.2316333
 augmentation part       -0.0034847 magnetization       0.0002374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.43609027
  -Hartree energ DENC   =      -483.79014367
  -exchange      EXHF   =        26.35274459
  -V(xc)+E(xc)   XCENC  =       -66.95705293
  PAW double counting   =     83199.05409145   -83118.28625988
  entropy T*S    EENTRO =         0.00801317
  eigenvalues    EBANDS =       -34.81644661
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08952815 eV

  energy without entropy =      -11.09754132  energy(sigma->0) =      -11.09219921
  exchange ACFDT corr.  =         0.00320831  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6488
    SETDIJ:  cpu time      1.2309: real time      1.2366
    TRIAL :  cpu time     21.6924: real time     21.8663
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0894: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.6581: real time     23.8437

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6741747E-04  (-0.2977660E-04)
 number of electron      12.0000000 magnetization       0.2316441
 augmentation part       -0.0034849 magnetization       0.0002372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.43609027
  -Hartree energ DENC   =      -483.78742839
  -exchange      EXHF   =        26.35267024
  -V(xc)+E(xc)   XCENC  =       -66.95708232
  PAW double counting   =     83199.50645064   -83118.73862716
  entropy T*S    EENTRO =         0.00801125
  eigenvalues    EBANDS =       -34.81911518
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08959557 eV

  energy without entropy =      -11.09760682  energy(sigma->0) =      -11.09226599
  exchange ACFDT corr.  =         0.00320724  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6423: real time      0.6482
    SETDIJ:  cpu time      1.2321: real time      1.2374
    TRIAL :  cpu time     21.6816: real time     21.8513
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0896: real time      0.0905
    --------------------------------------------
      LOOP:  cpu time     23.6469: real time     23.8288

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2527099E-04  (-0.9394447E-04)
 number of electron      12.0000000 magnetization       0.2316501
 augmentation part       -0.0034851 magnetization       0.0002371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.43609027
  -Hartree energ DENC   =      -483.80164977
  -exchange      EXHF   =        26.35269726
  -V(xc)+E(xc)   XCENC  =       -66.95707554
  PAW double counting   =     83200.25910228   -83119.49127255
  entropy T*S    EENTRO =         0.00801055
  eigenvalues    EBANDS =       -34.80495720
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08962084 eV

  energy without entropy =      -11.09763140  energy(sigma->0) =      -11.09229103
  exchange ACFDT corr.  =         0.00320657  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6434: real time      0.6486
    SETDIJ:  cpu time      1.2304: real time      1.2357
    TRIAL :  cpu time     21.7067: real time     21.8779
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0887: real time      0.0896
    --------------------------------------------
      LOOP:  cpu time     23.6708: real time     23.8536

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1246911E-04  (-0.1178896E-04)
 number of electron      12.0000000 magnetization       0.2316516
 augmentation part       -0.0034851 magnetization       0.0002369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.43609027
  -Hartree energ DENC   =      -483.81257046
  -exchange      EXHF   =        26.35274553
  -V(xc)+E(xc)   XCENC  =       -66.95706065
  PAW double counting   =     83201.17982779   -83120.41199740
  entropy T*S    EENTRO =         0.00801041
  eigenvalues    EBANDS =       -34.79411209
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08963331 eV

  energy without entropy =      -11.09764372  energy(sigma->0) =      -11.09230345
  exchange ACFDT corr.  =         0.00320636  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6481
    SETDIJ:  cpu time      1.2322: real time      1.2378
    TRIAL :  cpu time     21.6653: real time     21.8366
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.6309: real time     23.8139

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9585114E-05  (-0.2350271E-04)
 number of electron      12.0000000 magnetization       0.2316504
 augmentation part       -0.0034848 magnetization       0.0002367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.43609027
  -Hartree energ DENC   =      -483.81345202
  -exchange      EXHF   =        26.35277359
  -V(xc)+E(xc)   XCENC  =       -66.95705170
  PAW double counting   =     83202.22558989   -83121.45777330
  entropy T*S    EENTRO =         0.00801063
  eigenvalues    EBANDS =       -34.79326319
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08964290 eV

  energy without entropy =      -11.09765352  energy(sigma->0) =      -11.09231310
  exchange ACFDT corr.  =         0.00320627  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6485
    SETDIJ:  cpu time      1.2226: real time      1.2280
    TRIAL :  cpu time     21.6765: real time     21.8485
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.5268: real time     21.6989
    CHARGE:  cpu time      0.0893: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     45.1601: real time     45.5157

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2162167E-05  (-0.4047124E-05)
 number of electron      12.0000000 magnetization       0.2316491
 augmentation part       -0.0034844 magnetization       0.0002366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.43609027
  -Hartree energ DENC   =      -483.80898872
  -exchange      EXHF   =        26.35276994
  -V(xc)+E(xc)   XCENC  =       -66.95705051
  PAW double counting   =     83203.20982474   -83122.44201418
  entropy T*S    EENTRO =         0.00801105
  eigenvalues    EBANDS =       -34.79772671
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08964506 eV

  energy without entropy =      -11.09765611  energy(sigma->0) =      -11.09231541
  exchange ACFDT corr.  =         0.00320625  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1049


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5669       2 -70.3223       3 -70.3380       4 -70.6016
 
 
 
 E-fermi :   2.5848     XC(G=0):  -4.8067     alpha+bet : -8.1680

 Fermi energy:         2.5848040604

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2559      1.00000
      2     -10.1006      1.00000
      3      -8.0854      1.00000
      4      -5.5033      1.00000
      5      -2.1125      1.00000
      6       1.4158      1.00000
      7       4.4175     -0.00000
      8       6.4667     -0.00000
      9       6.5938     -0.00000
     10      10.6956      0.00000
     11      10.8282      0.00000
     12      15.6744      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4196      1.00000
      2      -9.2606      1.00000
      3      -7.2327      1.00000
      4      -4.6381      1.00000
      5      -1.2515      1.00000
      6       2.2811      1.02684
      7       5.1294     -0.00000
      8       7.1434     -0.00000
      9       7.2553     -0.00000
     10       9.2011      0.00000
     11      10.0059      0.00000
     12      11.3212      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4196      1.00000
      2      -9.2606      1.00000
      3      -7.2327      1.00000
      4      -4.6381      1.00000
      5      -1.2515      1.00000
      6       2.2811      1.02684
      7       5.1294     -0.00000
      8       7.1434     -0.00000
      9       7.2553     -0.00000
     10       9.2011      0.00000
     11      10.0059      0.00000
     12      11.3212      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4196      1.00000
      2      -9.2606      1.00000
      3      -7.2327      1.00000
      4      -4.6381      1.00000
      5      -1.2515      1.00000
      6       2.2811      1.02684
      7       5.1294     -0.00000
      8       7.1434     -0.00000
      9       7.2553     -0.00000
     10       9.2011      0.00000
     11      10.0059      0.00000
     12      11.3212      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.9079      1.00000
      2      -6.7358      1.00000
      3      -4.6718      1.00000
      4      -2.0850      1.00000
      5       1.1559      1.00000
      6       2.1962      1.00956
      7       3.3994     -0.00000
      8       4.8954     -0.00000
      9       5.3567     -0.00000
     10       7.3193     -0.00000
     11       7.6782     -0.00000
     12       9.2540      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9079      1.00000
      2      -6.7358      1.00000
      3      -4.6718      1.00000
      4      -2.0850      1.00000
      5       1.1559      1.00000
      6       2.1962      1.00956
      7       3.3994     -0.00000
      8       4.8954     -0.00000
      9       5.3567     -0.00000
     10       7.3193     -0.00000
     11       7.6782     -0.00000
     12       9.2539      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9079      1.00000
      2      -6.7358      1.00000
      3      -4.6718      1.00000
      4      -2.0850      1.00000
      5       1.1559      1.00000
      6       2.1962      1.00956
      7       3.3994     -0.00000
      8       4.8954     -0.00000
      9       5.3567     -0.00000
     10       7.3193     -0.00000
     11       7.6782     -0.00000
     12       9.2544      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7264      1.00000
      2      -3.7067      1.00000
      3      -2.5533      1.00000
      4      -2.5418      1.00000
      5      -0.7761      1.00000
      6       0.0808      1.00000
      7       2.1850      1.00803
      8       2.4054      1.01082
      9       5.1988     -0.00000
     10       5.5729     -0.00000
     11       8.1789      0.00000
     12       8.8241      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7264      1.00000
      2      -3.7067      1.00000
      3      -2.5533      1.00000
      4      -2.5418      1.00000
      5      -0.7761      1.00000
      6       0.0808      1.00000
      7       2.1850      1.00803
      8       2.4054      1.01082
      9       5.1988     -0.00000
     10       5.5729     -0.00000
     11       8.1789      0.00000
     12       8.8241      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7264      1.00000
      2      -3.7067      1.00000
      3      -2.5533      1.00000
      4      -2.5418      1.00000
      5      -0.7761      1.00000
      6       0.0808      1.00000
      7       2.1850      1.00803
      8       2.4054      1.01082
      9       5.1988     -0.00000
     10       5.5729     -0.00000
     11       8.1789      0.00000
     12       8.8241      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7448      1.00000
      2      -7.5782      1.00000
      3      -5.5238      1.00000
      4      -2.9190      1.00000
      5       0.4485      1.00000
      6       3.8190     -0.00000
      7       5.7976     -0.00000
      8       6.2707     -0.00000
      9       6.8461     -0.00000
     10       7.1349     -0.00000
     11       7.2411     -0.00000
     12       8.6658      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7448      1.00000
      2      -7.5782      1.00000
      3      -5.5238      1.00000
      4      -2.9190      1.00000
      5       0.4485      1.00000
      6       3.8190     -0.00000
      7       5.7976     -0.00000
      8       6.2707     -0.00000
      9       6.8461     -0.00000
     10       7.1349     -0.00000
     11       7.2411     -0.00000
     12       8.6658      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7448      1.00000
      2      -7.5782      1.00000
      3      -5.5238      1.00000
      4      -2.9190      1.00000
      5       0.4485      1.00000
      6       3.8190     -0.00000
      7       5.7976     -0.00000
      8       6.2707     -0.00000
      9       6.8461     -0.00000
     10       7.1349     -0.00000
     11       7.2411     -0.00000
     12       8.6658      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3820      1.00000
      2      -4.2065      1.00000
      3      -2.1377      1.00000
      4      -0.4507      1.00000
      5       0.2774      1.00000
      6       1.1764      1.00000
      7       2.9791     -0.00875
      8       3.7694     -0.00000
      9       4.5255     -0.00000
     10       5.3097     -0.00000
     11       6.0493     -0.00000
     12       7.2705     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3820      1.00000
      2      -4.2065      1.00000
      3      -2.1377      1.00000
      4      -0.4507      1.00000
      5       0.2774      1.00000
      6       1.1764      1.00000
      7       2.9791     -0.00875
      8       3.7694     -0.00000
      9       4.5255     -0.00000
     10       5.3097     -0.00000
     11       6.0493     -0.00000
     12       7.2705     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3820      1.00000
      2      -4.2065      1.00000
      3      -2.1377      1.00000
      4      -0.4507      1.00000
      5       0.2774      1.00000
      6       1.1764      1.00000
      7       2.9791     -0.00875
      8       3.7694     -0.00000
      9       4.5255     -0.00000
     10       5.3097     -0.00000
     11       6.0493     -0.00000
     12       7.2705     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3820      1.00000
      2      -4.2065      1.00000
      3      -2.1377      1.00000
      4      -0.4507      1.00000
      5       0.2774      1.00000
      6       1.1764      1.00000
      7       2.9791     -0.00875
      8       3.7694     -0.00000
      9       4.5255     -0.00000
     10       5.3097     -0.00000
     11       6.0493     -0.00000
     12       7.2705     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3820      1.00000
      2      -4.2065      1.00000
      3      -2.1377      1.00000
      4      -0.4507      1.00000
      5       0.2774      1.00000
      6       1.1764      1.00000
      7       2.9791     -0.00875
      8       3.7694     -0.00000
      9       4.5255     -0.00000
     10       5.3097     -0.00000
     11       6.0493     -0.00000
     12       7.2705     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3820      1.00000
      2      -4.2065      1.00000
      3      -2.1377      1.00000
      4      -0.4507      1.00000
      5       0.2774      1.00000
      6       1.1764      1.00000
      7       2.9791     -0.00875
      8       3.7694     -0.00000
      9       4.5255     -0.00000
     10       5.3097     -0.00000
     11       6.0493     -0.00000
     12       7.2705     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1988      1.00000
      2      -1.1473      1.00000
      3      -1.1458      1.00000
      4      -0.1225      1.00000
      5      -0.1192      1.00000
      6      -0.0356      1.00000
      7       1.6906      1.00000
      8       1.7066      1.00000
      9       3.1775     -0.00011
     10       4.7571     -0.00000
     11       4.9979     -0.00000
     12       5.0073     -0.00000
 Fermi energy:         2.5848040604

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1620      1.00000
      2      -9.9934      1.00000
      3      -7.9561      1.00000
      4      -5.2738      1.00000
      5      -1.8782      1.00000
      6       2.1027      1.00172
      7       4.5275     -0.00000
      8       6.5359     -0.00000
      9       6.7326     -0.00000
     10      10.7999      0.00000
     11      10.9064      0.00000
     12      15.7202      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3287      1.00000
      2      -9.1583      1.00000
      3      -7.1132      1.00000
      4      -4.4256      1.00000
      5      -1.0508      1.00000
      6       2.8680     -0.03116
      7       5.2186     -0.00000
      8       7.1986     -0.00000
      9       7.3727     -0.00000
     10       9.2531      0.00000
     11      10.0589      0.00000
     12      11.4001      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3287      1.00000
      2      -9.1583      1.00000
      3      -7.1132      1.00000
      4      -4.4256      1.00000
      5      -1.0508      1.00000
      6       2.8680     -0.03116
      7       5.2186     -0.00000
      8       7.1986     -0.00000
      9       7.3727     -0.00000
     10       9.2531      0.00000
     11      10.0589      0.00000
     12      11.4001      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3287      1.00000
      2      -9.1583      1.00000
      3      -7.1132      1.00000
      4      -4.4256      1.00000
      5      -1.0508      1.00000
      6       2.8680     -0.03116
      7       5.2186     -0.00000
      8       7.1986     -0.00000
      9       7.3727     -0.00000
     10       9.2531      0.00000
     11      10.0589      0.00000
     12      11.4001      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8247      1.00000
      2      -6.6444      1.00000
      3      -4.5728      1.00000
      4      -1.9057      1.00000
      5       1.2584      1.00000
      6       2.2981      1.03045
      7       3.4707     -0.00000
      8       5.2085     -0.00000
      9       5.4280     -0.00000
     10       7.3579     -0.00000
     11       7.7867     -0.00000
     12       9.2789      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8247      1.00000
      2      -6.6444      1.00000
      3      -4.5728      1.00000
      4      -1.9057      1.00000
      5       1.2584      1.00000
      6       2.2981      1.03045
      7       3.4707     -0.00000
      8       5.2085     -0.00000
      9       5.4280     -0.00000
     10       7.3579     -0.00000
     11       7.7867     -0.00000
     12       9.2785      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8247      1.00000
      2      -6.6444      1.00000
      3      -4.5728      1.00000
      4      -1.9057      1.00000
      5       1.2584      1.00000
      6       2.2981      1.03045
      7       3.4707     -0.00000
      8       5.2085     -0.00000
      9       5.4280     -0.00000
     10       7.3579     -0.00000
     11       7.7867     -0.00000
     12       9.2787      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6664      1.00000
      2      -3.6218      1.00000
      3      -2.4894      1.00000
      4      -2.4474      1.00000
      5      -0.6992      1.00000
      6       0.1515      1.00000
      7       2.2852      1.02775
      8       2.6442      0.26089
      9       5.2843     -0.00000
     10       5.6729     -0.00000
     11       8.3640      0.00000
     12       9.0159      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6664      1.00000
      2      -3.6218      1.00000
      3      -2.4894      1.00000
      4      -2.4474      1.00000
      5      -0.6992      1.00000
      6       0.1515      1.00000
      7       2.2852      1.02775
      8       2.6442      0.26090
      9       5.2843     -0.00000
     10       5.6729     -0.00000
     11       8.3640      0.00000
     12       9.0159      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6664      1.00000
      2      -3.6218      1.00000
      3      -2.4894      1.00000
      4      -2.4474      1.00000
      5      -0.6992      1.00000
      6       0.1515      1.00000
      7       2.2852      1.02775
      8       2.6442      0.26089
      9       5.2843     -0.00000
     10       5.6729     -0.00000
     11       8.3640      0.00000
     12       9.0159      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6594      1.00000
      2      -7.4842      1.00000
      3      -5.4205      1.00000
      4      -2.7349      1.00000
      5       0.5913      1.00000
      6       4.2135     -0.00000
      7       5.8653     -0.00000
      8       6.3318     -0.00000
      9       6.8844     -0.00000
     10       7.1876     -0.00000
     11       7.3044     -0.00000
     12       8.6931      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6594      1.00000
      2      -7.4842      1.00000
      3      -5.4205      1.00000
      4      -2.7349      1.00000
      5       0.5913      1.00000
      6       4.2135     -0.00000
      7       5.8653     -0.00000
      8       6.3318     -0.00000
      9       6.8844     -0.00000
     10       7.1876     -0.00000
     11       7.3044     -0.00000
     12       8.6931      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6594      1.00000
      2      -7.4842      1.00000
      3      -5.4205      1.00000
      4      -2.7349      1.00000
      5       0.5913      1.00000
      6       4.2135     -0.00000
      7       5.8653     -0.00000
      8       6.3318     -0.00000
      9       6.8844     -0.00000
     10       7.1876     -0.00000
     11       7.3044     -0.00000
     12       8.6931      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3058      1.00000
      2      -4.1252      1.00000
      3      -2.0528      1.00000
      4      -0.3682      1.00000
      5       0.3596      1.00000
      6       1.2928      1.00000
      7       3.0437     -0.00276
      8       3.8518     -0.00000
      9       4.6243     -0.00000
     10       5.3916     -0.00000
     11       6.1496     -0.00000
     12       7.4746     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3058      1.00000
      2      -4.1252      1.00000
      3      -2.0528      1.00000
      4      -0.3682      1.00000
      5       0.3596      1.00000
      6       1.2928      1.00000
      7       3.0437     -0.00276
      8       3.8518     -0.00000
      9       4.6243     -0.00000
     10       5.3916     -0.00000
     11       6.1496     -0.00000
     12       7.4748     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3058      1.00000
      2      -4.1252      1.00000
      3      -2.0528      1.00000
      4      -0.3682      1.00000
      5       0.3596      1.00000
      6       1.2928      1.00000
      7       3.0437     -0.00276
      8       3.8518     -0.00000
      9       4.6243     -0.00000
     10       5.3916     -0.00000
     11       6.1496     -0.00000
     12       7.4748     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3058      1.00000
      2      -4.1252      1.00000
      3      -2.0528      1.00000
      4      -0.3682      1.00000
      5       0.3596      1.00000
      6       1.2928      1.00000
      7       3.0437     -0.00276
      8       3.8518     -0.00000
      9       4.6243     -0.00000
     10       5.3916     -0.00000
     11       6.1496     -0.00000
     12       7.4748     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3058      1.00000
      2      -4.1252      1.00000
      3      -2.0528      1.00000
      4      -0.3682      1.00000
      5       0.3596      1.00000
      6       1.2928      1.00000
      7       3.0437     -0.00276
      8       3.8518     -0.00000
      9       4.6243     -0.00000
     10       5.3916     -0.00000
     11       6.1496     -0.00000
     12       7.4748     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3058      1.00000
      2      -4.1252      1.00000
      3      -2.0528      1.00000
      4      -0.3682      1.00000
      5       0.3596      1.00000
      6       1.2928      1.00000
      7       3.0437     -0.00276
      8       3.8518     -0.00000
      9       4.6243     -0.00000
     10       5.3916     -0.00000
     11       6.1496     -0.00000
     12       7.4755     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1536      1.00000
      2      -1.0667      1.00000
      3      -1.0659      1.00000
      4      -0.0391      1.00000
      5      -0.0356      1.00000
      6       0.0059      1.00000
      7       1.7402      1.00000
      8       1.7548      1.00000
      9       3.2555     -0.00001
     10       4.8574     -0.00000
     11       5.1272     -0.00000
     12       5.1379     -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
  8.088  13.808  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000
 13.808  23.567  -0.000  -0.003  -0.000  -0.000  -0.008  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879   0.000  -0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.774  -0.000   0.000
 -0.005  -0.008  -0.000   5.470   0.000  -0.000  15.781   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.087  13.807   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.807  23.564   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.772  -0.000   0.000
 -0.005  -0.009  -0.000   5.469   0.000  -0.000  15.779   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.772
 total augmentation occupancy for first ion, spin component:           1
115.840 -61.869  -0.000  -0.283   0.000   0.000   0.010  -0.000
-61.869  33.044  -0.000   0.142  -0.000  -0.000  -0.004   0.000
 -0.000  -0.000   2.066   0.000  -0.000  -0.320  -0.000   0.000
 -0.283   0.142   0.000   1.661   0.000  -0.000  -0.255  -0.000
  0.000  -0.000  -0.000   0.000   2.066   0.000  -0.000  -0.320
  0.000  -0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
  0.010  -0.004  -0.000  -0.255  -0.000   0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.320  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.048   0.020  -0.000   0.140   0.000   0.000  -0.021  -0.000
  0.020  -0.007   0.000  -0.074  -0.000  -0.000   0.011   0.000
 -0.000   0.000   0.016  -0.000   0.000  -0.003   0.000  -0.000
  0.140  -0.074  -0.000   0.165  -0.000   0.000  -0.024   0.000
  0.000  -0.000   0.000  -0.000   0.016  -0.000   0.000  -0.003
  0.000  -0.000  -0.003   0.000  -0.000   0.000  -0.000   0.000
 -0.021   0.011   0.000  -0.024   0.000  -0.000   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.003   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.7683: real time     17.8950
    FORNL :  cpu time      0.3067: real time      0.3106
    FORCOR:  cpu time      1.8811: real time      1.8917
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.310E-06 -.486E-06 0.152E+03   0.423E-13 0.247E-13 -.151E+03   0.551E-06 0.317E-06 -.815E+00
   -.367E-06 0.135E-05 0.488E+02   -.119E-12 -.680E-13 -.498E+02   0.283E-06 -.118E-05 0.106E+01
   0.135E-06 0.115E-05 -.490E+02   0.119E-12 0.735E-13 0.500E+02   -.226E-06 -.831E-06 -.104E+01
   0.460E-06 -.366E-07 -.152E+03   -.410E-13 -.254E-13 0.151E+03   -.243E-06 -.107E-06 0.787E+00
 -----------------------------------------------------------------------------------------------
   -.784E-06 0.166E-05 -.190E-01   0.721E-15 0.484E-14 0.000E+00   0.365E-06 -.180E-05 -.110E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000     -0.031637
      1.42873      0.82488      2.35980        -0.000001     -0.000000     -0.001848
      2.85746      1.64976      4.77147         0.000000      0.000001      0.009031
      0.00000      0.00000      7.13760        -0.000000     -0.000000      0.024454
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.020270


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08964506 eV

  energy  without entropy=      -11.09765611  energy(sigma->0) =      -11.09231541
 
 d Force = 0.2879946E-04[ 0.275E-04, 0.301E-04]  d Energy = 0.2750511E-04 0.129E-05
 d Force = 0.1567830E+00[ 0.157E+00, 0.157E+00]  d Ewald  = 0.1567830E+00-0.779E-10


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


    POTLOK:  cpu time      1.8650: real time      1.8754


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.329E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.3098
 eigenvalue spectrum of G is  0.3098


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


    WAVPRE:  cpu time      0.0053: real time      0.0369
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0164: real time      0.0165
    POTLOK:  cpu time      1.8632: real time      1.8737
    EDDIAG:  cpu time     21.5743: real time     21.7439
    CHARGE:  cpu time      0.0890: real time      0.0900
 writing wavefunctions
     LOOP+:  cpu time    256.2857: real time    258.4716


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


    POTLOK:  cpu time      0.6440: real time      0.6491
    SETDIJ:  cpu time      1.2257: real time      1.2309
    TRIAL :  cpu time     21.6900: real time     21.8619
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0892: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.6518: real time     23.8356

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4454636E-03  (-0.1431774E-02)
 number of electron      12.0000000 magnetization       0.2317432
 augmentation part       -0.0034877 magnetization       0.0002368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.35536168
  -Hartree energ DENC   =      -483.77879556
  -exchange      EXHF   =        26.35256279
  -V(xc)+E(xc)   XCENC  =       -66.95711422
  PAW double counting   =     83201.64591905   -83120.87806233
  entropy T*S    EENTRO =         0.00801802
  eigenvalues    EBANDS =       -34.74651962
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08919743 eV

  energy without entropy =      -11.09721545  energy(sigma->0) =      -11.09187010
  exchange ACFDT corr.  =         0.00321307  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6485
    SETDIJ:  cpu time      1.2277: real time      1.2333
    TRIAL :  cpu time     21.6984: real time     21.8708
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0893: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.6605: real time     23.8443

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3133133E-03  (-0.4243170E-04)
 number of electron      12.0000000 magnetization       0.2317278
 augmentation part       -0.0034871 magnetization       0.0002366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.35536168
  -Hartree energ DENC   =      -483.74444316
  -exchange      EXHF   =        26.35239088
  -V(xc)+E(xc)   XCENC  =       -66.95717595
  PAW double counting   =     83201.86937694   -83121.10154567
  entropy T*S    EENTRO =         0.00801936
  eigenvalues    EBANDS =       -34.78092663
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08951074 eV

  energy without entropy =      -11.09753010  energy(sigma->0) =      -11.09218386
  exchange ACFDT corr.  =         0.00321276  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6482
    SETDIJ:  cpu time      1.2207: real time      1.2261
    TRIAL :  cpu time     21.7143: real time     21.8871
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0888: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time     23.6683: real time     23.8526

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3838974E-04  (-0.3645245E-03)
 number of electron      12.0000000 magnetization       0.2317242
 augmentation part       -0.0034868 magnetization       0.0002365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.35536168
  -Hartree energ DENC   =      -483.71817958
  -exchange      EXHF   =        26.35222737
  -V(xc)+E(xc)   XCENC  =       -66.95723377
  PAW double counting   =     83202.15815299   -83121.39030521
  entropy T*S    EENTRO =         0.00801996
  eigenvalues    EBANDS =       -34.80702512
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08954913 eV

  energy without entropy =      -11.09756909  energy(sigma->0) =      -11.09222245
  exchange ACFDT corr.  =         0.00321280  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6485
    SETDIJ:  cpu time      1.2200: real time      1.2257
    TRIAL :  cpu time     21.7170: real time     21.8880
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0897: real time      0.0906
    --------------------------------------------
      LOOP:  cpu time     23.6715: real time     23.8542

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6433696E-04  (-0.2470432E-04)
 number of electron      12.0000000 magnetization       0.2317332
 augmentation part       -0.0034867 magnetization       0.0002365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.35536168
  -Hartree energ DENC   =      -483.71538135
  -exchange      EXHF   =        26.35216113
  -V(xc)+E(xc)   XCENC  =       -66.95725805
  PAW double counting   =     83202.69238366   -83121.92452339
  entropy T*S    EENTRO =         0.00801874
  eigenvalues    EBANDS =       -34.80981026
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08961347 eV

  energy without entropy =      -11.09763221  energy(sigma->0) =      -11.09228638
  exchange ACFDT corr.  =         0.00321291  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6481
    SETDIJ:  cpu time      1.2215: real time      1.2270
    TRIAL :  cpu time     21.6643: real time     21.8366
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0895: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.6197: real time     23.8036

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2137125E-04  (-0.9087544E-04)
 number of electron      12.0000000 magnetization       0.2317422
 augmentation part       -0.0034868 magnetization       0.0002365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.35536168
  -Hartree energ DENC   =      -483.72571422
  -exchange      EXHF   =        26.35218550
  -V(xc)+E(xc)   XCENC  =       -66.95725198
  PAW double counting   =     83203.43582031   -83122.66796143
  entropy T*S    EENTRO =         0.00801754
  eigenvalues    EBANDS =       -34.79952659
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08963484 eV

  energy without entropy =      -11.09765238  energy(sigma->0) =      -11.09230736
  exchange ACFDT corr.  =         0.00321258  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6485
    SETDIJ:  cpu time      1.2210: real time      1.2264
    TRIAL :  cpu time     21.6664: real time     21.8395
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0890: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.6211: real time     23.8059

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1214007E-04  (-0.9890656E-05)
 number of electron      12.0000000 magnetization       0.2317438
 augmentation part       -0.0034867 magnetization       0.0002365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.35536168
  -Hartree energ DENC   =      -483.73403624
  -exchange      EXHF   =        26.35223064
  -V(xc)+E(xc)   XCENC  =       -66.95723882
  PAW double counting   =     83204.23503093   -83123.46717778
  entropy T*S    EENTRO =         0.00801768
  eigenvalues    EBANDS =       -34.79126810
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08964698 eV

  energy without entropy =      -11.09766467  energy(sigma->0) =      -11.09231954
  exchange ACFDT corr.  =         0.00321226  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6482
    SETDIJ:  cpu time      1.2242: real time      1.2297
    TRIAL :  cpu time     21.6517: real time     21.8229
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0899: real time      0.0908
    --------------------------------------------
      LOOP:  cpu time     23.6099: real time     23.7930

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8199087E-05  (-0.2295196E-04)
 number of electron      12.0000000 magnetization       0.2317419
 augmentation part       -0.0034865 magnetization       0.0002365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.35536168
  -Hartree energ DENC   =      -483.73493956
  -exchange      EXHF   =        26.35225291
  -V(xc)+E(xc)   XCENC  =       -66.95723210
  PAW double counting   =     83204.99959063   -83124.23174339
  entropy T*S    EENTRO =         0.00801837
  eigenvalues    EBANDS =       -34.79039620
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08965518 eV

  energy without entropy =      -11.09767355  energy(sigma->0) =      -11.09232797
  exchange ACFDT corr.  =         0.00321234  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6489
    SETDIJ:  cpu time      1.2210: real time      1.2263
    TRIAL :  cpu time     21.6776: real time     21.8488
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.5987: real time     21.7682
    CHARGE:  cpu time      0.0886: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     45.2311: real time     45.5832

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2240587E-05  (-0.3412913E-05)
 number of electron      12.0000000 magnetization       0.2317417
 augmentation part       -0.0034861 magnetization       0.0002366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.35536168
  -Hartree energ DENC   =      -483.73173691
  -exchange      EXHF   =        26.35225017
  -V(xc)+E(xc)   XCENC  =       -66.95723199
  PAW double counting   =     83205.72483449   -83124.95698948
  entropy T*S    EENTRO =         0.00801864
  eigenvalues    EBANDS =       -34.79360001
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08965742 eV

  energy without entropy =      -11.09767606  energy(sigma->0) =      -11.09233030
  exchange ACFDT corr.  =         0.00321257  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0750


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5944       2 -70.3351       3 -70.3249       4 -70.5739
 
 
 
 E-fermi :   2.5845     XC(G=0):  -4.8068     alpha+bet : -8.1680

 Fermi energy:         2.5844904689

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2554      1.00000
      2     -10.1000      1.00000
      3      -8.0850      1.00000
      4      -5.5036      1.00000
      5      -2.1125      1.00000
      6       1.4154      1.00000
      7       4.4172     -0.00000
      8       6.4665     -0.00000
      9       6.5934     -0.00000
     10      10.6953      0.00000
     11      10.8281      0.00000
     12      15.6747      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4191      1.00000
      2      -9.2600      1.00000
      3      -7.2323      1.00000
      4      -4.6384      1.00000
      5      -1.2514      1.00000
      6       2.2807      1.02681
      7       5.1291     -0.00000
      8       7.1433     -0.00000
      9       7.2550     -0.00000
     10       9.2015      0.00000
     11      10.0064      0.00000
     12      11.3209      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4191      1.00000
      2      -9.2600      1.00000
      3      -7.2323      1.00000
      4      -4.6384      1.00000
      5      -1.2514      1.00000
      6       2.2807      1.02681
      7       5.1291     -0.00000
      8       7.1433     -0.00000
      9       7.2550     -0.00000
     10       9.2015      0.00000
     11      10.0064      0.00000
     12      11.3209      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4191      1.00000
      2      -9.2600      1.00000
      3      -7.2323      1.00000
      4      -4.6384      1.00000
      5      -1.2514      1.00000
      6       2.2807      1.02681
      7       5.1291     -0.00000
      8       7.1433     -0.00000
      9       7.2550     -0.00000
     10       9.2015      0.00000
     11      10.0064      0.00000
     12      11.3209      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.9073      1.00000
      2      -6.7352      1.00000
      3      -4.6714      1.00000
      4      -2.0853      1.00000
      5       1.1561      1.00000
      6       2.1966      1.00968
      7       3.3999     -0.00000
      8       4.8951     -0.00000
      9       5.3570     -0.00000
     10       7.3189     -0.00000
     11       7.6779     -0.00000
     12       9.2534      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9073      1.00000
      2      -6.7352      1.00000
      3      -4.6714      1.00000
      4      -2.0853      1.00000
      5       1.1561      1.00000
      6       2.1966      1.00968
      7       3.3999     -0.00000
      8       4.8951     -0.00000
      9       5.3570     -0.00000
     10       7.3189     -0.00000
     11       7.6779     -0.00000
     12       9.2535      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9073      1.00000
      2      -6.7352      1.00000
      3      -4.6714      1.00000
      4      -2.0853      1.00000
      5       1.1561      1.00000
      6       2.1966      1.00968
      7       3.3999     -0.00000
      8       4.8951     -0.00000
      9       5.3570     -0.00000
     10       7.3189     -0.00000
     11       7.6779     -0.00000
     12       9.2540      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7259      1.00000
      2      -3.7062      1.00000
      3      -2.5534      1.00000
      4      -2.5406      1.00000
      5      -0.7756      1.00000
      6       0.0811      1.00000
      7       2.1848      1.00804
      8       2.4050      1.01087
      9       5.1989     -0.00000
     10       5.5728     -0.00000
     11       8.1785      0.00000
     12       8.8239      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7259      1.00000
      2      -3.7062      1.00000
      3      -2.5534      1.00000
      4      -2.5406      1.00000
      5      -0.7756      1.00000
      6       0.0811      1.00000
      7       2.1848      1.00804
      8       2.4050      1.01087
      9       5.1989     -0.00000
     10       5.5728     -0.00000
     11       8.1785      0.00000
     12       8.8239      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7259      1.00000
      2      -3.7062      1.00000
      3      -2.5534      1.00000
      4      -2.5406      1.00000
      5      -0.7756      1.00000
      6       0.0811      1.00000
      7       2.1848      1.00804
      8       2.4050      1.01087
      9       5.1989     -0.00000
     10       5.5728     -0.00000
     11       8.1785      0.00000
     12       8.8239      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7443      1.00000
      2      -7.5777      1.00000
      3      -5.5234      1.00000
      4      -2.9193      1.00000
      5       0.4485      1.00000
      6       3.8187     -0.00000
      7       5.7979     -0.00000
      8       6.2711     -0.00000
      9       6.8459     -0.00000
     10       7.1350     -0.00000
     11       7.2419     -0.00000
     12       8.6645      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7443      1.00000
      2      -7.5777      1.00000
      3      -5.5234      1.00000
      4      -2.9193      1.00000
      5       0.4485      1.00000
      6       3.8187     -0.00000
      7       5.7979     -0.00000
      8       6.2711     -0.00000
      9       6.8459     -0.00000
     10       7.1350     -0.00000
     11       7.2419     -0.00000
     12       8.6645      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7443      1.00000
      2      -7.5777      1.00000
      3      -5.5234      1.00000
      4      -2.9193      1.00000
      5       0.4485      1.00000
      6       3.8187     -0.00000
      7       5.7979     -0.00000
      8       6.2711     -0.00000
      9       6.8459     -0.00000
     10       7.1350     -0.00000
     11       7.2419     -0.00000
     12       8.6645      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3814      1.00000
      2      -4.2060      1.00000
      3      -2.1373      1.00000
      4      -0.4502      1.00000
      5       0.2775      1.00000
      6       1.1767      1.00000
      7       2.9794     -0.00868
      8       3.7695     -0.00000
      9       4.5258     -0.00000
     10       5.3098     -0.00000
     11       6.0495     -0.00000
     12       7.2700     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3814      1.00000
      2      -4.2060      1.00000
      3      -2.1373      1.00000
      4      -0.4502      1.00000
      5       0.2775      1.00000
      6       1.1767      1.00000
      7       2.9794     -0.00868
      8       3.7695     -0.00000
      9       4.5258     -0.00000
     10       5.3098     -0.00000
     11       6.0495     -0.00000
     12       7.2700     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3814      1.00000
      2      -4.2060      1.00000
      3      -2.1373      1.00000
      4      -0.4502      1.00000
      5       0.2775      1.00000
      6       1.1767      1.00000
      7       2.9794     -0.00868
      8       3.7695     -0.00000
      9       4.5258     -0.00000
     10       5.3098     -0.00000
     11       6.0495     -0.00000
     12       7.2700     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3814      1.00000
      2      -4.2060      1.00000
      3      -2.1373      1.00000
      4      -0.4502      1.00000
      5       0.2775      1.00000
      6       1.1767      1.00000
      7       2.9794     -0.00868
      8       3.7695     -0.00000
      9       4.5258     -0.00000
     10       5.3098     -0.00000
     11       6.0495     -0.00000
     12       7.2700     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3814      1.00000
      2      -4.2060      1.00000
      3      -2.1373      1.00000
      4      -0.4502      1.00000
      5       0.2775      1.00000
      6       1.1767      1.00000
      7       2.9794     -0.00868
      8       3.7695     -0.00000
      9       4.5258     -0.00000
     10       5.3098     -0.00000
     11       6.0495     -0.00000
     12       7.2700     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3814      1.00000
      2      -4.2060      1.00000
      3      -2.1373      1.00000
      4      -0.4502      1.00000
      5       0.2775      1.00000
      6       1.1767      1.00000
      7       2.9794     -0.00868
      8       3.7695     -0.00000
      9       4.5258     -0.00000
     10       5.3098     -0.00000
     11       6.0495     -0.00000
     12       7.2700     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1983      1.00000
      2      -1.1462      1.00000
      3      -1.1459      1.00000
      4      -0.1266      1.00000
      5      -0.1139      1.00000
      6      -0.0350      1.00000
      7       1.6948      1.00000
      8       1.7031      1.00000
      9       3.1778     -0.00011
     10       4.7568     -0.00000
     11       5.0019     -0.00000
     12       5.0026     -0.00000
 Fermi energy:         2.5844904689

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1614      1.00000
      2      -9.9928      1.00000
      3      -7.9556      1.00000
      4      -5.2740      1.00000
      5      -1.8781      1.00000
      6       2.1024      1.00171
      7       4.5272     -0.00000
      8       6.5357     -0.00000
      9       6.7322     -0.00000
     10      10.7996      0.00000
     11      10.9063      0.00000
     12      15.7194      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3281      1.00000
      2      -9.1577      1.00000
      3      -7.1128      1.00000
      4      -4.4258      1.00000
      5      -1.0507      1.00000
      6       2.8676     -0.03118
      7       5.2182     -0.00000
      8       7.1985     -0.00000
      9       7.3724     -0.00000
     10       9.2535      0.00000
     11      10.0595      0.00000
     12      11.3999      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3281      1.00000
      2      -9.1577      1.00000
      3      -7.1128      1.00000
      4      -4.4258      1.00000
      5      -1.0507      1.00000
      6       2.8676     -0.03118
      7       5.2182     -0.00000
      8       7.1985     -0.00000
      9       7.3724     -0.00000
     10       9.2535      0.00000
     11      10.0595      0.00000
     12      11.3999      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3281      1.00000
      2      -9.1577      1.00000
      3      -7.1128      1.00000
      4      -4.4258      1.00000
      5      -1.0507      1.00000
      6       2.8676     -0.03118
      7       5.2182     -0.00000
      8       7.1985     -0.00000
      9       7.3724     -0.00000
     10       9.2535      0.00000
     11      10.0595      0.00000
     12      11.3999      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8241      1.00000
      2      -6.6438      1.00000
      3      -4.5724      1.00000
      4      -1.9058      1.00000
      5       1.2586      1.00000
      6       2.2985      1.03063
      7       3.4712     -0.00000
      8       5.2083     -0.00000
      9       5.4284     -0.00000
     10       7.3576     -0.00000
     11       7.7865     -0.00000
     12       9.2787      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8241      1.00000
      2      -6.6438      1.00000
      3      -4.5724      1.00000
      4      -1.9058      1.00000
      5       1.2586      1.00000
      6       2.2985      1.03063
      7       3.4712     -0.00000
      8       5.2083     -0.00000
      9       5.4284     -0.00000
     10       7.3576     -0.00000
     11       7.7865     -0.00000
     12       9.2784      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8241      1.00000
      2      -6.6438      1.00000
      3      -4.5724      1.00000
      4      -1.9058      1.00000
      5       1.2586      1.00000
      6       2.2985      1.03063
      7       3.4712     -0.00000
      8       5.2083     -0.00000
      9       5.4284     -0.00000
     10       7.3576     -0.00000
     11       7.7865     -0.00000
     12       9.2786      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6659      1.00000
      2      -3.6212      1.00000
      3      -2.4889      1.00000
      4      -2.4466      1.00000
      5      -0.6987      1.00000
      6       0.1518      1.00000
      7       2.2850      1.02777
      8       2.6441      0.25988
      9       5.2844     -0.00000
     10       5.6729     -0.00000
     11       8.3636      0.00000
     12       9.0157      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6659      1.00000
      2      -3.6212      1.00000
      3      -2.4889      1.00000
      4      -2.4466      1.00000
      5      -0.6987      1.00000
      6       0.1518      1.00000
      7       2.2850      1.02777
      8       2.6441      0.25988
      9       5.2844     -0.00000
     10       5.6729     -0.00000
     11       8.3636      0.00000
     12       9.0157      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6659      1.00000
      2      -3.6212      1.00000
      3      -2.4889      1.00000
      4      -2.4466      1.00000
      5      -0.6987      1.00000
      6       0.1518      1.00000
      7       2.2850      1.02777
      8       2.6441      0.25988
      9       5.2844     -0.00000
     10       5.6729     -0.00000
     11       8.3636      0.00000
     12       9.0157      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6588      1.00000
      2      -7.4836      1.00000
      3      -5.4200      1.00000
      4      -2.7351      1.00000
      5       0.5914      1.00000
      6       4.2133     -0.00000
      7       5.8656     -0.00000
      8       6.3322     -0.00000
      9       6.8843     -0.00000
     10       7.1879     -0.00000
     11       7.3052     -0.00000
     12       8.6912      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6588      1.00000
      2      -7.4836      1.00000
      3      -5.4200      1.00000
      4      -2.7351      1.00000
      5       0.5914      1.00000
      6       4.2133     -0.00000
      7       5.8656     -0.00000
      8       6.3322     -0.00000
      9       6.8843     -0.00000
     10       7.1879     -0.00000
     11       7.3052     -0.00000
     12       8.6912      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6588      1.00000
      2      -7.4836      1.00000
      3      -5.4200      1.00000
      4      -2.7351      1.00000
      5       0.5914      1.00000
      6       4.2133     -0.00000
      7       5.8656     -0.00000
      8       6.3322     -0.00000
      9       6.8843     -0.00000
     10       7.1879     -0.00000
     11       7.3052     -0.00000
     12       8.6912      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3052      1.00000
      2      -4.1246      1.00000
      3      -2.0524      1.00000
      4      -0.3677      1.00000
      5       0.3599      1.00000
      6       1.2931      1.00000
      7       3.0441     -0.00272
      8       3.8520     -0.00000
      9       4.6247     -0.00000
     10       5.3917     -0.00000
     11       6.1497     -0.00000
     12       7.4737     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3052      1.00000
      2      -4.1246      1.00000
      3      -2.0524      1.00000
      4      -0.3677      1.00000
      5       0.3599      1.00000
      6       1.2931      1.00000
      7       3.0441     -0.00272
      8       3.8520     -0.00000
      9       4.6247     -0.00000
     10       5.3917     -0.00000
     11       6.1497     -0.00000
     12       7.4738     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3052      1.00000
      2      -4.1246      1.00000
      3      -2.0524      1.00000
      4      -0.3677      1.00000
      5       0.3599      1.00000
      6       1.2931      1.00000
      7       3.0441     -0.00272
      8       3.8520     -0.00000
      9       4.6247     -0.00000
     10       5.3917     -0.00000
     11       6.1497     -0.00000
     12       7.4739     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3052      1.00000
      2      -4.1246      1.00000
      3      -2.0524      1.00000
      4      -0.3677      1.00000
      5       0.3599      1.00000
      6       1.2931      1.00000
      7       3.0441     -0.00272
      8       3.8520     -0.00000
      9       4.6247     -0.00000
     10       5.3917     -0.00000
     11       6.1497     -0.00000
     12       7.4739     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3052      1.00000
      2      -4.1246      1.00000
      3      -2.0524      1.00000
      4      -0.3677      1.00000
      5       0.3599      1.00000
      6       1.2931      1.00000
      7       3.0441     -0.00272
      8       3.8520     -0.00000
      9       4.6247     -0.00000
     10       5.3917     -0.00000
     11       6.1497     -0.00000
     12       7.4738     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3052      1.00000
      2      -4.1246      1.00000
      3      -2.0524      1.00000
      4      -0.3677      1.00000
      5       0.3599      1.00000
      6       1.2931      1.00000
      7       3.0441     -0.00272
      8       3.8520     -0.00000
      9       4.6247     -0.00000
     10       5.3917     -0.00000
     11       6.1497     -0.00000
     12       7.4744     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1531      1.00000
      2      -1.0659      1.00000
      3      -1.0655      1.00000
      4      -0.0424      1.00000
      5      -0.0311      1.00000
      6       0.0066      1.00000
      7       1.7436      1.00000
      8       1.7523      1.00000
      9       3.2558     -0.00001
     10       4.8571     -0.00000
     11       5.1317     -0.00000
     12       5.1330     -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
  8.089  13.810   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.810  23.570   0.000  -0.003  -0.000   0.000  -0.008  -0.000
  0.000   0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.008  -0.000   5.470  -0.000  -0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.088  13.808   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.808  23.567   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.773  -0.000   0.000
 -0.005  -0.009  -0.000   5.469   0.000  -0.000  15.780   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.773
 total augmentation occupancy for first ion, spin component:           1
115.836 -61.867  -0.000  -0.282   0.000   0.000   0.010  -0.000
-61.867  33.043   0.000   0.142  -0.000  -0.000  -0.004   0.000
 -0.000   0.000   2.065   0.000  -0.000  -0.320  -0.000   0.000
 -0.282   0.142   0.000   1.661  -0.000  -0.000  -0.255   0.000
  0.000  -0.000  -0.000  -0.000   2.065   0.000   0.000  -0.320
  0.000  -0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
  0.010  -0.004  -0.000  -0.255   0.000   0.000   0.039  -0.000
 -0.000   0.000   0.000   0.000  -0.320  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.048   0.020  -0.000   0.140   0.000   0.000  -0.021  -0.000
  0.020  -0.007   0.000  -0.074  -0.000  -0.000   0.011   0.000
 -0.000   0.000   0.016  -0.000   0.000  -0.003   0.000  -0.000
  0.140  -0.074  -0.000   0.165  -0.000   0.000  -0.024   0.000
  0.000  -0.000   0.000  -0.000   0.016  -0.000   0.000  -0.003
  0.000  -0.000  -0.003   0.000  -0.000   0.000  -0.000   0.000
 -0.021   0.011   0.000  -0.024   0.000  -0.000   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.003   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.7559: real time     17.8803
    FORNL :  cpu time      0.3057: real time      0.3098
    FORCOR:  cpu time      1.8753: real time      1.8859
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.106E-06 -.151E-05 0.152E+03   0.415E-13 0.273E-13 -.151E+03   0.279E-06 0.138E-05 -.816E+00
   -.102E-05 0.212E-05 0.488E+02   -.113E-12 -.693E-13 -.498E+02   0.892E-06 -.188E-05 0.106E+01
   -.149E-07 0.261E-05 -.489E+02   0.115E-12 0.702E-13 0.500E+02   0.110E-06 -.302E-05 -.104E+01
   0.583E-06 -.131E-05 -.152E+03   -.428E-13 -.234E-13 0.151E+03   -.468E-06 0.115E-05 0.785E+00
 -----------------------------------------------------------------------------------------------
   -.143E-05 0.157E-05 0.218E-01   0.721E-15 0.484E-14 -.284E-13   0.814E-06 -.237E-05 -.443E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000     -0.038750
      1.42873      0.82488      2.35979        -0.000001      0.000000      0.006640
      2.85746      1.64976      4.77167         0.000001      0.000000      0.016731
      0.00000      0.00000      7.13806        -0.000000     -0.000000      0.015379
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.017233


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08965742 eV

  energy  without entropy=      -11.09767606  energy(sigma->0) =      -11.09233030
 
 d Force = 0.1178547E-04[ 0.104E-04, 0.132E-04]  d Energy = 0.1236527E-04-0.580E-06
 d Force = 0.8072859E-01[ 0.807E-01, 0.807E-01]  d Ewald  = 0.8072859E-01-0.150E-10


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


    POTLOK:  cpu time      1.8630: real time      1.8735


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.270E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2678
 eigenvalue spectrum of G is  0.2678


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


    WAVPRE:  cpu time      0.0053: real time      0.0536
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0164: real time      0.0165
    POTLOK:  cpu time      1.8654: real time      1.8763
    EDDIAG:  cpu time     21.5691: real time     21.7384
    CHARGE:  cpu time      0.0893: real time      0.0902
 writing wavefunctions
     LOOP+:  cpu time    256.2776: real time    258.5448


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


    POTLOK:  cpu time      0.6451: real time      0.6503
    SETDIJ:  cpu time      1.2216: real time      1.2269
    TRIAL :  cpu time     21.7241: real time     21.8985
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0887: real time      0.0896
    --------------------------------------------
      LOOP:  cpu time     23.6825: real time     23.8688

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4919960E-03  (-0.1568436E-02)
 number of electron      12.0000000 magnetization       0.2318793
 augmentation part       -0.0034924 magnetization       0.0002372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.22157592
  -Hartree energ DENC   =      -483.66139312
  -exchange      EXHF   =        26.35186024
  -V(xc)+E(xc)   XCENC  =       -66.95735982
  PAW double counting   =     83201.57738653   -83120.80951887
  entropy T*S    EENTRO =         0.00803109
  eigenvalues    EBANDS =       -34.72917405
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08916319 eV

  energy without entropy =      -11.09719428  energy(sigma->0) =      -11.09184022
  exchange ACFDT corr.  =         0.00322247  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6486
    SETDIJ:  cpu time      1.2258: real time      1.2319
    TRIAL :  cpu time     21.6365: real time     21.8089
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0898: real time      0.0907
    --------------------------------------------
      LOOP:  cpu time     23.5976: real time     23.7817

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3470669E-03  (-0.5485222E-04)
 number of electron      12.0000000 magnetization       0.2318621
 augmentation part       -0.0034921 magnetization       0.0002369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.22157592
  -Hartree energ DENC   =      -483.61918567
  -exchange      EXHF   =        26.35161181
  -V(xc)+E(xc)   XCENC  =       -66.95744496
  PAW double counting   =     83201.24721239   -83120.47932677
  entropy T*S    EENTRO =         0.00803188
  eigenvalues    EBANDS =       -34.77141722
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08951025 eV

  energy without entropy =      -11.09754213  energy(sigma->0) =      -11.09218755
  exchange ACFDT corr.  =         0.00322337  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6485
    SETDIJ:  cpu time      1.2322: real time      1.2376
    TRIAL :  cpu time     21.6994: real time     21.8730
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0893: real time      0.0907
    --------------------------------------------
      LOOP:  cpu time     23.6659: real time     23.8513

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4805505E-04  (-0.3985999E-03)
 number of electron      12.0000000 magnetization       0.2318671
 augmentation part       -0.0034920 magnetization       0.0002368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.22157592
  -Hartree energ DENC   =      -483.58757837
  -exchange      EXHF   =        26.35140858
  -V(xc)+E(xc)   XCENC  =       -66.95751640
  PAW double counting   =     83201.17935118   -83120.41145818
  entropy T*S    EENTRO =         0.00802985
  eigenvalues    EBANDS =       -34.80280606
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08955831 eV

  energy without entropy =      -11.09758816  energy(sigma->0) =      -11.09223492
  exchange ACFDT corr.  =         0.00322302  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6487
    SETDIJ:  cpu time      1.2294: real time      1.2351
    TRIAL :  cpu time     21.6831: real time     21.8549
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0892: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.6467: real time     23.8303

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7076214E-04  (-0.2941764E-04)
 number of electron      12.0000000 magnetization       0.2318768
 augmentation part       -0.0034922 magnetization       0.0002367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.22157592
  -Hartree energ DENC   =      -483.58471754
  -exchange      EXHF   =        26.35134167
  -V(xc)+E(xc)   XCENC  =       -66.95754177
  PAW double counting   =     83201.55277162   -83120.78488077
  entropy T*S    EENTRO =         0.00802827
  eigenvalues    EBANDS =       -34.80564119
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08962907 eV

  energy without entropy =      -11.09765734  energy(sigma->0) =      -11.09230516
  exchange ACFDT corr.  =         0.00322208  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6482
    SETDIJ:  cpu time      1.2307: real time      1.2361
    TRIAL :  cpu time     21.7170: real time     21.8891
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0894: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time     23.6816: real time     23.8652

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2516313E-04  (-0.9906502E-04)
 number of electron      12.0000000 magnetization       0.2318825
 augmentation part       -0.0034925 magnetization       0.0002365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.22157592
  -Hartree energ DENC   =      -483.59730915
  -exchange      EXHF   =        26.35136635
  -V(xc)+E(xc)   XCENC  =       -66.95753588
  PAW double counting   =     83202.14071746   -83121.37283073
  entropy T*S    EENTRO =         0.00802779
  eigenvalues    EBANDS =       -34.79309962
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08965423 eV

  energy without entropy =      -11.09768202  energy(sigma->0) =      -11.09233016
  exchange ACFDT corr.  =         0.00322157  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6482
    SETDIJ:  cpu time      1.2282: real time      1.2334
    TRIAL :  cpu time     21.7011: real time     21.8734
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0888: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.6627: real time     23.8465

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1333277E-04  (-0.1175640E-04)
 number of electron      12.0000000 magnetization       0.2318845
 augmentation part       -0.0034925 magnetization       0.0002363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.22157592
  -Hartree energ DENC   =      -483.60720920
  -exchange      EXHF   =        26.35141023
  -V(xc)+E(xc)   XCENC  =       -66.95752321
  PAW double counting   =     83202.83756867   -83122.06967538
  entropy T*S    EENTRO =         0.00802767
  eigenvalues    EBANDS =       -34.78327554
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08966757 eV

  energy without entropy =      -11.09769524  energy(sigma->0) =      -11.09234346
  exchange ACFDT corr.  =         0.00322147  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6486
    SETDIJ:  cpu time      1.2291: real time      1.2346
    TRIAL :  cpu time     21.7375: real time     21.9094
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.7009: real time     23.8841

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9629162E-05  (-0.2489964E-04)
 number of electron      12.0000000 magnetization       0.2318841
 augmentation part       -0.0034923 magnetization       0.0002361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.22157592
  -Hartree energ DENC   =      -483.60819199
  -exchange      EXHF   =        26.35143676
  -V(xc)+E(xc)   XCENC  =       -66.95751493
  PAW double counting   =     83203.69048867   -83122.92261442
  entropy T*S    EENTRO =         0.00802782
  eigenvalues    EBANDS =       -34.78231803
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08967720 eV

  energy without entropy =      -11.09770502  energy(sigma->0) =      -11.09235314
  exchange ACFDT corr.  =         0.00322142  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6484
    SETDIJ:  cpu time      1.2220: real time      1.2273
    TRIAL :  cpu time     21.7136: real time     21.8865
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.5979: real time     21.7678
    CHARGE:  cpu time      0.0889: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     45.2674: real time     45.6214

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2386209E-05  (-0.4015039E-05)
 number of electron      12.0000000 magnetization       0.2318831
 augmentation part       -0.0034920 magnetization       0.0002361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.22157592
  -Hartree energ DENC   =      -483.60430084
  -exchange      EXHF   =        26.35143543
  -V(xc)+E(xc)   XCENC  =       -66.95751345
  PAW double counting   =     83204.49634271   -83123.72846703
  entropy T*S    EENTRO =         0.00802820
  eigenvalues    EBANDS =       -34.78621835
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08967958 eV

  energy without entropy =      -11.09770778  energy(sigma->0) =      -11.09235565
  exchange ACFDT corr.  =         0.00322141  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1014


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5661       2 -70.3217       3 -70.3377       4 -70.6015
 
 
 
 E-fermi :   2.5840     XC(G=0):  -4.8069     alpha+bet : -8.1680

 Fermi energy:         2.5840248906

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2539      1.00000
      2     -10.0996      1.00000
      3      -8.0845      1.00000
      4      -5.5039      1.00000
      5      -2.1123      1.00000
      6       1.4146      1.00000
      7       4.4167     -0.00000
      8       6.4662     -0.00000
      9       6.5929     -0.00000
     10      10.6948      0.00000
     11      10.8279      0.00000
     12      15.6763      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4176      1.00000
      2      -9.2596      1.00000
      3      -7.2317      1.00000
      4      -4.6387      1.00000
      5      -1.2513      1.00000
      6       2.2800      1.02676
      7       5.1286     -0.00000
      8       7.1430     -0.00000
      9       7.2546     -0.00000
     10       9.2028      0.00000
     11      10.0067      0.00000
     12      11.3205      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4176      1.00000
      2      -9.2596      1.00000
      3      -7.2317      1.00000
      4      -4.6387      1.00000
      5      -1.2513      1.00000
      6       2.2800      1.02676
      7       5.1286     -0.00000
      8       7.1430     -0.00000
      9       7.2546     -0.00000
     10       9.2028      0.00000
     11      10.0067      0.00000
     12      11.3205      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4176      1.00000
      2      -9.2596      1.00000
      3      -7.2317      1.00000
      4      -4.6387      1.00000
      5      -1.2513      1.00000
      6       2.2800      1.02676
      7       5.1286     -0.00000
      8       7.1430     -0.00000
      9       7.2546     -0.00000
     10       9.2028      0.00000
     11      10.0067      0.00000
     12      11.3205      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.9058      1.00000
      2      -6.7348      1.00000
      3      -4.6709      1.00000
      4      -2.0856      1.00000
      5       1.1564      1.00000
      6       2.1978      1.00991
      7       3.4003     -0.00000
      8       4.8944     -0.00000
      9       5.3575     -0.00000
     10       7.3184     -0.00000
     11       7.6776     -0.00000
     12       9.2532      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9058      1.00000
      2      -6.7348      1.00000
      3      -4.6709      1.00000
      4      -2.0856      1.00000
      5       1.1564      1.00000
      6       2.1978      1.00991
      7       3.4003     -0.00000
      8       4.8944     -0.00000
      9       5.3575     -0.00000
     10       7.3184     -0.00000
     11       7.6776     -0.00000
     12       9.2532      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9058      1.00000
      2      -6.7348      1.00000
      3      -4.6709      1.00000
      4      -2.0856      1.00000
      5       1.1564      1.00000
      6       2.1978      1.00991
      7       3.4003     -0.00000
      8       4.8944     -0.00000
      9       5.3575     -0.00000
     10       7.3184     -0.00000
     11       7.6776     -0.00000
     12       9.2535      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7244      1.00000
      2      -3.7047      1.00000
      3      -2.5523      1.00000
      4      -2.5408      1.00000
      5      -0.7750      1.00000
      6       0.0815      1.00000
      7       2.1845      1.00806
      8       2.4046      1.01080
      9       5.1991     -0.00000
     10       5.5729     -0.00000
     11       8.1777      0.00000
     12       8.8235      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7244      1.00000
      2      -3.7047      1.00000
      3      -2.5523      1.00000
      4      -2.5408      1.00000
      5      -0.7750      1.00000
      6       0.0815      1.00000
      7       2.1845      1.00805
      8       2.4046      1.01080
      9       5.1991     -0.00000
     10       5.5729     -0.00000
     11       8.1777      0.00000
     12       8.8235      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7244      1.00000
      2      -3.7047      1.00000
      3      -2.5523      1.00000
      4      -2.5408      1.00000
      5      -0.7750      1.00000
      6       0.0815      1.00000
      7       2.1845      1.00806
      8       2.4046      1.01080
      9       5.1991     -0.00000
     10       5.5729     -0.00000
     11       8.1777      0.00000
     12       8.8235      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7428      1.00000
      2      -7.5772      1.00000
      3      -5.5228      1.00000
      4      -2.9196      1.00000
      5       0.4487      1.00000
      6       3.8182     -0.00000
      7       5.7988     -0.00000
      8       6.2723     -0.00000
      9       6.8459     -0.00000
     10       7.1357     -0.00000
     11       7.2418     -0.00000
     12       8.6628      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7428      1.00000
      2      -7.5772      1.00000
      3      -5.5228      1.00000
      4      -2.9196      1.00000
      5       0.4487      1.00000
      6       3.8182     -0.00000
      7       5.7988     -0.00000
      8       6.2723     -0.00000
      9       6.8459     -0.00000
     10       7.1357     -0.00000
     11       7.2418     -0.00000
     12       8.6628      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7428      1.00000
      2      -7.5772      1.00000
      3      -5.5228      1.00000
      4      -2.9196      1.00000
      5       0.4487      1.00000
      6       3.8182     -0.00000
      7       5.7988     -0.00000
      8       6.2723     -0.00000
      9       6.8459     -0.00000
     10       7.1357     -0.00000
     11       7.2418     -0.00000
     12       8.6628      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3799      1.00000
      2      -4.2056      1.00000
      3      -2.1368      1.00000
      4      -0.4489      1.00000
      5       0.2776      1.00000
      6       1.1768      1.00000
      7       2.9799     -0.00854
      8       3.7699     -0.00000
      9       4.5268     -0.00000
     10       5.3100     -0.00000
     11       6.0495     -0.00000
     12       7.2691     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3799      1.00000
      2      -4.2056      1.00000
      3      -2.1368      1.00000
      4      -0.4489      1.00000
      5       0.2776      1.00000
      6       1.1768      1.00000
      7       2.9799     -0.00854
      8       3.7699     -0.00000
      9       4.5268     -0.00000
     10       5.3100     -0.00000
     11       6.0495     -0.00000
     12       7.2691     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3799      1.00000
      2      -4.2056      1.00000
      3      -2.1368      1.00000
      4      -0.4489      1.00000
      5       0.2776      1.00000
      6       1.1768      1.00000
      7       2.9799     -0.00854
      8       3.7699     -0.00000
      9       4.5268     -0.00000
     10       5.3100     -0.00000
     11       6.0495     -0.00000
     12       7.2691     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3799      1.00000
      2      -4.2056      1.00000
      3      -2.1368      1.00000
      4      -0.4489      1.00000
      5       0.2776      1.00000
      6       1.1768      1.00000
      7       2.9799     -0.00854
      8       3.7699     -0.00000
      9       4.5268     -0.00000
     10       5.3100     -0.00000
     11       6.0495     -0.00000
     12       7.2691     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3799      1.00000
      2      -4.2056      1.00000
      3      -2.1368      1.00000
      4      -0.4489      1.00000
      5       0.2776      1.00000
      6       1.1768      1.00000
      7       2.9799     -0.00854
      8       3.7699     -0.00000
      9       4.5268     -0.00000
     10       5.3100     -0.00000
     11       6.0495     -0.00000
     12       7.2691     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3799      1.00000
      2      -4.2056      1.00000
      3      -2.1368      1.00000
      4      -0.4489      1.00000
      5       0.2776      1.00000
      6       1.1768      1.00000
      7       2.9799     -0.00854
      8       3.7699     -0.00000
      9       4.5268     -0.00000
     10       5.3100     -0.00000
     11       6.0495     -0.00000
     12       7.2691     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1969      1.00000
      2      -1.1452      1.00000
      3      -1.1438      1.00000
      4      -0.1215      1.00000
      5      -0.1181      1.00000
      6      -0.0346      1.00000
      7       1.6914      1.00000
      8       1.7077      1.00000
      9       3.1781     -0.00011
     10       4.7566     -0.00000
     11       4.9970     -0.00000
     12       5.0066     -0.00000
 Fermi energy:         2.5840248906

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1599      1.00000
      2      -9.9923      1.00000
      3      -7.9550      1.00000
      4      -5.2741      1.00000
      5      -1.8779      1.00000
      6       2.1016      1.00170
      7       4.5267     -0.00000
      8       6.5354     -0.00000
      9       6.7317     -0.00000
     10      10.7991      0.00000
     11      10.9062      0.00000
     12      15.7221      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3266      1.00000
      2      -9.1572      1.00000
      3      -7.1121      1.00000
      4      -4.4260      1.00000
      5      -1.0505      1.00000
      6       2.8669     -0.03122
      7       5.2177     -0.00000
      8       7.1982     -0.00000
      9       7.3719     -0.00000
     10       9.2548      0.00000
     11      10.0598      0.00000
     12      11.3995      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3266      1.00000
      2      -9.1572      1.00000
      3      -7.1121      1.00000
      4      -4.4260      1.00000
      5      -1.0505      1.00000
      6       2.8669     -0.03122
      7       5.2177     -0.00000
      8       7.1982     -0.00000
      9       7.3719     -0.00000
     10       9.2548      0.00000
     11      10.0598      0.00000
     12      11.3995      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3266      1.00000
      2      -9.1572      1.00000
      3      -7.1121      1.00000
      4      -4.4260      1.00000
      5      -1.0505      1.00000
      6       2.8669     -0.03122
      7       5.2177     -0.00000
      8       7.1982     -0.00000
      9       7.3719     -0.00000
     10       9.2548      0.00000
     11      10.0598      0.00000
     12      11.3995      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8225      1.00000
      2      -6.6433      1.00000
      3      -4.5718      1.00000
      4      -1.9060      1.00000
      5       1.2591      1.00000
      6       2.2997      1.03093
      7       3.4716     -0.00000
      8       5.2077     -0.00000
      9       5.4288     -0.00000
     10       7.3571     -0.00000
     11       7.7863     -0.00000
     12       9.2784      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8225      1.00000
      2      -6.6433      1.00000
      3      -4.5718      1.00000
      4      -1.9060      1.00000
      5       1.2591      1.00000
      6       2.2997      1.03093
      7       3.4716     -0.00000
      8       5.2077     -0.00000
      9       5.4288     -0.00000
     10       7.3571     -0.00000
     11       7.7863     -0.00000
     12       9.2782      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8225      1.00000
      2      -6.6433      1.00000
      3      -4.5718      1.00000
      4      -1.9060      1.00000
      5       1.2591      1.00000
      6       2.2997      1.03093
      7       3.4716     -0.00000
      8       5.2077     -0.00000
      9       5.4288     -0.00000
     10       7.3571     -0.00000
     11       7.7863     -0.00000
     12       9.2783      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6644      1.00000
      2      -3.6196      1.00000
      3      -2.4884      1.00000
      4      -2.4462      1.00000
      5      -0.6979      1.00000
      6       0.1523      1.00000
      7       2.2847      1.02782
      8       2.6441      0.25822
      9       5.2846     -0.00000
     10       5.6731     -0.00000
     11       8.3629      0.00000
     12       9.0154      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6644      1.00000
      2      -3.6196      1.00000
      3      -2.4884      1.00000
      4      -2.4462      1.00000
      5      -0.6979      1.00000
      6       0.1523      1.00000
      7       2.2847      1.02782
      8       2.6441      0.25823
      9       5.2846     -0.00000
     10       5.6731     -0.00000
     11       8.3629      0.00000
     12       9.0154      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6644      1.00000
      2      -3.6196      1.00000
      3      -2.4884      1.00000
      4      -2.4462      1.00000
      5      -0.6979      1.00000
      6       0.1523      1.00000
      7       2.2847      1.02782
      8       2.6441      0.25822
      9       5.2846     -0.00000
     10       5.6731     -0.00000
     11       8.3629      0.00000
     12       9.0154      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6572      1.00000
      2      -7.4831      1.00000
      3      -5.4194      1.00000
      4      -2.7352      1.00000
      5       0.5916      1.00000
      6       4.2128     -0.00000
      7       5.8665     -0.00000
      8       6.3334     -0.00000
      9       6.8843     -0.00000
     10       7.1886     -0.00000
     11       7.3052     -0.00000
     12       8.6891      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6572      1.00000
      2      -7.4831      1.00000
      3      -5.4194      1.00000
      4      -2.7352      1.00000
      5       0.5916      1.00000
      6       4.2128     -0.00000
      7       5.8665     -0.00000
      8       6.3334     -0.00000
      9       6.8843     -0.00000
     10       7.1886     -0.00000
     11       7.3052     -0.00000
     12       8.6891      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6572      1.00000
      2      -7.4831      1.00000
      3      -5.4194      1.00000
      4      -2.7352      1.00000
      5       0.5916      1.00000
      6       4.2128     -0.00000
      7       5.8665     -0.00000
      8       6.3334     -0.00000
      9       6.8843     -0.00000
     10       7.1886     -0.00000
     11       7.3052     -0.00000
     12       8.6891      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3037      1.00000
      2      -4.1241      1.00000
      3      -2.0517      1.00000
      4      -0.3663      1.00000
      5       0.3600      1.00000
      6       1.2933      1.00000
      7       3.0446     -0.00266
      8       3.8525     -0.00000
      9       4.6257     -0.00000
     10       5.3920     -0.00000
     11       6.1499     -0.00000
     12       7.4725     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3037      1.00000
      2      -4.1241      1.00000
      3      -2.0517      1.00000
      4      -0.3663      1.00000
      5       0.3600      1.00000
      6       1.2933      1.00000
      7       3.0446     -0.00266
      8       3.8525     -0.00000
      9       4.6257     -0.00000
     10       5.3920     -0.00000
     11       6.1499     -0.00000
     12       7.4726     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3037      1.00000
      2      -4.1241      1.00000
      3      -2.0517      1.00000
      4      -0.3663      1.00000
      5       0.3600      1.00000
      6       1.2933      1.00000
      7       3.0446     -0.00266
      8       3.8525     -0.00000
      9       4.6257     -0.00000
     10       5.3920     -0.00000
     11       6.1499     -0.00000
     12       7.4726     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3037      1.00000
      2      -4.1241      1.00000
      3      -2.0517      1.00000
      4      -0.3663      1.00000
      5       0.3600      1.00000
      6       1.2933      1.00000
      7       3.0446     -0.00266
      8       3.8525     -0.00000
      9       4.6257     -0.00000
     10       5.3920     -0.00000
     11       6.1499     -0.00000
     12       7.4726     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3037      1.00000
      2      -4.1241      1.00000
      3      -2.0517      1.00000
      4      -0.3663      1.00000
      5       0.3600      1.00000
      6       1.2933      1.00000
      7       3.0446     -0.00266
      8       3.8525     -0.00000
      9       4.6257     -0.00000
     10       5.3920     -0.00000
     11       6.1499     -0.00000
     12       7.4726     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3037      1.00000
      2      -4.1241      1.00000
      3      -2.0517      1.00000
      4      -0.3663      1.00000
      5       0.3600      1.00000
      6       1.2933      1.00000
      7       3.0446     -0.00266
      8       3.8525     -0.00000
      9       4.6257     -0.00000
     10       5.3920     -0.00000
     11       6.1499     -0.00000
     12       7.4730     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1516      1.00000
      2      -1.0646      1.00000
      3      -1.0637      1.00000
      4      -0.0379      1.00000
      5      -0.0344      1.00000
      6       0.0070      1.00000
      7       1.7412      1.00000
      8       1.7561      1.00000
      9       3.2561     -0.00001
     10       4.8570     -0.00000
     11       5.1267     -0.00000
     12       5.1376     -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
  8.088  13.808  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000
 13.808  23.567  -0.000  -0.003  -0.000  -0.000  -0.008  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.774  -0.000   0.000
 -0.005  -0.008  -0.000   5.470  -0.000  -0.000  15.781  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.087  13.806   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.806  23.564   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.772  -0.000   0.000
 -0.005  -0.009  -0.000   5.469  -0.000  -0.000  15.779  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.772
 total augmentation occupancy for first ion, spin component:           1
115.845 -61.872  -0.000  -0.283   0.000   0.000   0.010  -0.000
-61.872  33.045   0.000   0.142  -0.000  -0.000  -0.004   0.000
 -0.000   0.000   2.066   0.000  -0.000  -0.320  -0.000   0.000
 -0.283   0.142   0.000   1.661   0.000  -0.000  -0.255  -0.000
  0.000  -0.000  -0.000   0.000   2.066   0.000  -0.000  -0.320
  0.000  -0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
  0.010  -0.004  -0.000  -0.255  -0.000   0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.320  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.049   0.020  -0.000   0.140   0.000   0.000  -0.021  -0.000
  0.020  -0.008   0.000  -0.074  -0.000  -0.000   0.011   0.000
 -0.000   0.000   0.016  -0.000   0.000  -0.003   0.000  -0.000
  0.140  -0.074  -0.000   0.165  -0.000   0.000  -0.024   0.000
  0.000  -0.000   0.000  -0.000   0.016  -0.000   0.000  -0.003
  0.000  -0.000  -0.003   0.000  -0.000   0.000  -0.000   0.000
 -0.021   0.011   0.000  -0.024   0.000  -0.000   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.003   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.7778: real time     17.9037
    FORNL :  cpu time      0.3061: real time      0.3100
    FORCOR:  cpu time      1.8658: real time      1.8761
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.282E-06 -.674E-06 0.152E+03   0.454E-13 0.273E-13 -.151E+03   0.494E-06 0.466E-06 -.814E+00
   -.546E-06 0.188E-05 0.488E+02   -.120E-12 -.632E-13 -.498E+02   0.443E-06 -.176E-05 0.106E+01
   0.226E-06 0.170E-05 -.489E+02   0.120E-12 0.659E-13 0.500E+02   -.254E-06 -.130E-05 -.104E+01
   0.354E-06 -.358E-06 -.152E+03   -.451E-13 -.252E-13 0.151E+03   -.212E-06 0.186E-06 0.786E+00
 -----------------------------------------------------------------------------------------------
   -.129E-05 0.208E-05 -.196E-01   0.721E-15 0.484E-14 0.000E+00   0.470E-06 -.240E-05 -.133E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000     -0.029622
      1.42873      0.82488      2.36002        -0.000000     -0.000000     -0.001039
      2.85746      1.64976      4.77235         0.000000      0.000001      0.008027
      0.00000      0.00000      7.13880         0.000000     -0.000000      0.022634
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000000     -0.021043


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08967958 eV

  energy  without entropy=      -11.09770778  energy(sigma->0) =      -11.09235565
 
 d Force = 0.2313717E-04[ 0.219E-04, 0.244E-04]  d Energy = 0.2215871E-04 0.978E-06
 d Force = 0.1337858E+00[ 0.134E+00, 0.134E+00]  d Ewald  = 0.1337858E+00-0.389E-10


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


    POTLOK:  cpu time      1.8697: real time      1.8804


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.279E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2686
 eigenvalue spectrum of G is  0.2686


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


    WAVPRE:  cpu time      0.0053: real time      0.0544
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0163: real time      0.0164
    POTLOK:  cpu time      1.8623: real time      1.8728
    EDDIAG:  cpu time     21.5943: real time     21.7657
    CHARGE:  cpu time      0.0893: real time      0.0902
 writing wavefunctions
     LOOP+:  cpu time    256.4902: real time    258.6728


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


    POTLOK:  cpu time      0.6454: real time      0.6505
    SETDIJ:  cpu time      1.2291: real time      1.2347
    TRIAL :  cpu time     21.6647: real time     21.8369
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0895: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.6316: real time     23.8160

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4830318E-03  (-0.1548337E-02)
 number of electron      12.0000000 magnetization       0.2319785
 augmentation part       -0.0034955 magnetization       0.0002364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.13527891
  -Hartree energ DENC   =      -483.56910800
  -exchange      EXHF   =        26.35119898
  -V(xc)+E(xc)   XCENC  =       -66.95758754
  PAW double counting   =     83202.51321190   -83121.74528935
  entropy T*S    EENTRO =         0.00803599
  eigenvalues    EBANDS =       -34.73436802
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08919416 eV

  energy without entropy =      -11.09723015  energy(sigma->0) =      -11.09187283
  exchange ACFDT corr.  =         0.00322888  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6489
    SETDIJ:  cpu time      1.2299: real time      1.2354
    TRIAL :  cpu time     21.6900: real time     21.8606
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0892: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.6542: real time     23.8369

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3385764E-03  (-0.4635522E-04)
 number of electron      12.0000000 magnetization       0.2319634
 augmentation part       -0.0034950 magnetization       0.0002361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.13527891
  -Hartree energ DENC   =      -483.53484312
  -exchange      EXHF   =        26.35102330
  -V(xc)+E(xc)   XCENC  =       -66.95765080
  PAW double counting   =     83202.65256044   -83121.88466528
  entropy T*S    EENTRO =         0.00803717
  eigenvalues    EBANDS =       -34.76870533
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08953274 eV

  energy without entropy =      -11.09756991  energy(sigma->0) =      -11.09221180
  exchange ACFDT corr.  =         0.00322850  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6482
    SETDIJ:  cpu time      1.2267: real time      1.2322
    TRIAL :  cpu time     21.7185: real time     21.8912
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0894: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.6793: real time     23.8635

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4197152E-04  (-0.3940942E-03)
 number of electron      12.0000000 magnetization       0.2319597
 augmentation part       -0.0034948 magnetization       0.0002360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.13527891
  -Hartree energ DENC   =      -483.50853510
  -exchange      EXHF   =        26.35085496
  -V(xc)+E(xc)   XCENC  =       -66.95770974
  PAW double counting   =     83202.81869932   -83122.05078516
  entropy T*S    EENTRO =         0.00803774
  eigenvalues    EBANDS =       -34.79484822
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08957471 eV

  energy without entropy =      -11.09761245  energy(sigma->0) =      -11.09225396
  exchange ACFDT corr.  =         0.00322846  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6483
    SETDIJ:  cpu time      1.2328: real time      1.2382
    TRIAL :  cpu time     21.7011: real time     21.8745
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0885: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     23.6670: real time     23.8521

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6952435E-04  (-0.2669501E-04)
 number of electron      12.0000000 magnetization       0.2319686
 augmentation part       -0.0034948 magnetization       0.0002360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.13527891
  -Hartree energ DENC   =      -483.50554400
  -exchange      EXHF   =        26.35078543
  -V(xc)+E(xc)   XCENC  =       -66.95773565
  PAW double counting   =     83203.21038724   -83122.44246178
  entropy T*S    EENTRO =         0.00803652
  eigenvalues    EBANDS =       -34.79782527
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08964424 eV

  energy without entropy =      -11.09768076  energy(sigma->0) =      -11.09232308
  exchange ACFDT corr.  =         0.00322855  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6483
    SETDIJ:  cpu time      1.2253: real time      1.2310
    TRIAL :  cpu time     21.7014: real time     21.8723
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0888: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time     23.6603: real time     23.8428

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2310396E-04  (-0.9837687E-04)
 number of electron      12.0000000 magnetization       0.2319778
 augmentation part       -0.0034949 magnetization       0.0002359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.13527891
  -Hartree energ DENC   =      -483.51569262
  -exchange      EXHF   =        26.35080936
  -V(xc)+E(xc)   XCENC  =       -66.95773002
  PAW double counting   =     83203.81787039   -83123.04994682
  entropy T*S    EENTRO =         0.00803531
  eigenvalues    EBANDS =       -34.78772621
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08966734 eV

  energy without entropy =      -11.09770265  energy(sigma->0) =      -11.09234578
  exchange ACFDT corr.  =         0.00322822  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6484
    SETDIJ:  cpu time      1.2215: real time      1.2268
    TRIAL :  cpu time     21.7293: real time     21.9033
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0895: real time      0.0905
    --------------------------------------------
      LOOP:  cpu time     23.6850: real time     23.8705

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1321375E-04  (-0.1066576E-04)
 number of electron      12.0000000 magnetization       0.2319795
 augmentation part       -0.0034949 magnetization       0.0002359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.13527891
  -Hartree energ DENC   =      -483.52397767
  -exchange      EXHF   =        26.35085528
  -V(xc)+E(xc)   XCENC  =       -66.95771578
  PAW double counting   =     83204.48159256   -83123.71367116
  entropy T*S    EENTRO =         0.00803543
  eigenvalues    EBANDS =       -34.77951115
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08968055 eV

  energy without entropy =      -11.09771599  energy(sigma->0) =      -11.09235903
  exchange ACFDT corr.  =         0.00322790  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6485
    SETDIJ:  cpu time      1.2213: real time      1.2266
    TRIAL :  cpu time     21.6595: real time     21.8312
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0896: real time      0.0905
    --------------------------------------------
      LOOP:  cpu time     23.6150: real time     23.7983

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8846444E-05  (-0.2487259E-04)
 number of electron      12.0000000 magnetization       0.2319777
 augmentation part       -0.0034947 magnetization       0.0002359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.13527891
  -Hartree energ DENC   =      -483.52498965
  -exchange      EXHF   =        26.35087855
  -V(xc)+E(xc)   XCENC  =       -66.95770875
  PAW double counting   =     83205.17862676   -83124.41070987
  entropy T*S    EENTRO =         0.00803609
  eigenvalues    EBANDS =       -34.77853394
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08968940 eV

  energy without entropy =      -11.09772549  energy(sigma->0) =      -11.09236810
  exchange ACFDT corr.  =         0.00322798  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6487
    SETDIJ:  cpu time      1.2228: real time      1.2286
    TRIAL :  cpu time     21.7074: real time     21.8787
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.5617: real time     21.7320
    CHARGE:  cpu time      0.0890: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     45.2259: real time     45.5796

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2456902E-05  (-0.3657746E-05)
 number of electron      12.0000000 magnetization       0.2319776
 augmentation part       -0.0034944 magnetization       0.0002360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.13527891
  -Hartree energ DENC   =      -483.52191878
  -exchange      EXHF   =        26.35087720
  -V(xc)+E(xc)   XCENC  =       -66.95770886
  PAW double counting   =     83205.89815628   -83125.13024050
  entropy T*S    EENTRO =         0.00803633
  eigenvalues    EBANDS =       -34.78160791
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08969186 eV

  energy without entropy =      -11.09772819  energy(sigma->0) =      -11.09237063
  exchange ACFDT corr.  =         0.00322820  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0779


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5944       2 -70.3349       3 -70.3243       4 -70.5729
 
 
 
 E-fermi :   2.5837     XC(G=0):  -4.8070     alpha+bet : -8.1680

 Fermi energy:         2.5837029850

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2533      1.00000
      2     -10.0990      1.00000
      3      -8.0841      1.00000
      4      -5.5042      1.00000
      5      -2.1123      1.00000
      6       1.4142      1.00000
      7       4.4163     -0.00000
      8       6.4660     -0.00000
      9       6.5925     -0.00000
     10      10.6945      0.00000
     11      10.8278      0.00000
     12      15.6766      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4170      1.00000
      2      -9.2590      1.00000
      3      -7.2313      1.00000
      4      -4.6390      1.00000
      5      -1.2512      1.00000
      6       2.2796      1.02672
      7       5.1282     -0.00000
      8       7.1428     -0.00000
      9       7.2542     -0.00000
     10       9.2033      0.00000
     11      10.0073      0.00000
     12      11.3202      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4170      1.00000
      2      -9.2590      1.00000
      3      -7.2313      1.00000
      4      -4.6390      1.00000
      5      -1.2512      1.00000
      6       2.2796      1.02672
      7       5.1282     -0.00000
      8       7.1428     -0.00000
      9       7.2542     -0.00000
     10       9.2033      0.00000
     11      10.0073      0.00000
     12      11.3202      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4170      1.00000
      2      -9.2590      1.00000
      3      -7.2313      1.00000
      4      -4.6390      1.00000
      5      -1.2512      1.00000
      6       2.2796      1.02672
      7       5.1282     -0.00000
      8       7.1428     -0.00000
      9       7.2542     -0.00000
     10       9.2033      0.00000
     11      10.0073      0.00000
     12      11.3202      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.9052      1.00000
      2      -6.7342      1.00000
      3      -4.6705      1.00000
      4      -2.0859      1.00000
      5       1.1566      1.00000
      6       2.1983      1.01005
      7       3.4008     -0.00000
      8       4.8940     -0.00000
      9       5.3578     -0.00000
     10       7.3180     -0.00000
     11       7.6774     -0.00000
     12       9.2527      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9052      1.00000
      2      -6.7342      1.00000
      3      -4.6705      1.00000
      4      -2.0859      1.00000
      5       1.1566      1.00000
      6       2.1983      1.01005
      7       3.4008     -0.00000
      8       4.8940     -0.00000
      9       5.3578     -0.00000
     10       7.3180     -0.00000
     11       7.6774     -0.00000
     12       9.2528      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9052      1.00000
      2      -6.7342      1.00000
      3      -4.6705      1.00000
      4      -2.0859      1.00000
      5       1.1566      1.00000
      6       2.1983      1.01005
      7       3.4008     -0.00000
      8       4.8940     -0.00000
      9       5.3578     -0.00000
     10       7.3180     -0.00000
     11       7.6774     -0.00000
     12       9.2532      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7238      1.00000
      2      -3.7041      1.00000
      3      -2.5524      1.00000
      4      -2.5395      1.00000
      5      -0.7746      1.00000
      6       0.0819      1.00000
      7       2.1842      1.00806
      8       2.4043      1.01082
      9       5.1992     -0.00000
     10       5.5728     -0.00000
     11       8.1773      0.00000
     12       8.8233      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7238      1.00000
      2      -3.7041      1.00000
      3      -2.5524      1.00000
      4      -2.5395      1.00000
      5      -0.7746      1.00000
      6       0.0819      1.00000
      7       2.1842      1.00806
      8       2.4043      1.01082
      9       5.1992     -0.00000
     10       5.5728     -0.00000
     11       8.1773      0.00000
     12       8.8233      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7238      1.00000
      2      -3.7041      1.00000
      3      -2.5524      1.00000
      4      -2.5395      1.00000
      5      -0.7746      1.00000
      6       0.0819      1.00000
      7       2.1842      1.00806
      8       2.4043      1.01082
      9       5.1992     -0.00000
     10       5.5728     -0.00000
     11       8.1773      0.00000
     12       8.8233      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7422      1.00000
      2      -7.5766      1.00000
      3      -5.5224      1.00000
      4      -2.9199      1.00000
      5       0.4488      1.00000
      6       3.8179     -0.00000
      7       5.7992     -0.00000
      8       6.2727     -0.00000
      9       6.8458     -0.00000
     10       7.1358     -0.00000
     11       7.2428     -0.00000
     12       8.6616      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7422      1.00000
      2      -7.5766      1.00000
      3      -5.5224      1.00000
      4      -2.9199      1.00000
      5       0.4488      1.00000
      6       3.8179     -0.00000
      7       5.7992     -0.00000
      8       6.2727     -0.00000
      9       6.8458     -0.00000
     10       7.1358     -0.00000
     11       7.2428     -0.00000
     12       8.6616      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7422      1.00000
      2      -7.5766      1.00000
      3      -5.5224      1.00000
      4      -2.9199      1.00000
      5       0.4488      1.00000
      6       3.8179     -0.00000
      7       5.7992     -0.00000
      8       6.2727     -0.00000
      9       6.8458     -0.00000
     10       7.1358     -0.00000
     11       7.2428     -0.00000
     12       8.6616      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3793      1.00000
      2      -4.2049      1.00000
      3      -2.1363      1.00000
      4      -0.4484      1.00000
      5       0.2778      1.00000
      6       1.1771      1.00000
      7       2.9802     -0.00846
      8       3.7701     -0.00000
      9       4.5271     -0.00000
     10       5.3101     -0.00000
     11       6.0497     -0.00000
     12       7.2687     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3793      1.00000
      2      -4.2049      1.00000
      3      -2.1363      1.00000
      4      -0.4484      1.00000
      5       0.2778      1.00000
      6       1.1771      1.00000
      7       2.9802     -0.00846
      8       3.7701     -0.00000
      9       4.5271     -0.00000
     10       5.3101     -0.00000
     11       6.0497     -0.00000
     12       7.2687     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3793      1.00000
      2      -4.2049      1.00000
      3      -2.1363      1.00000
      4      -0.4484      1.00000
      5       0.2778      1.00000
      6       1.1771      1.00000
      7       2.9802     -0.00846
      8       3.7701     -0.00000
      9       4.5271     -0.00000
     10       5.3101     -0.00000
     11       6.0497     -0.00000
     12       7.2687     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3793      1.00000
      2      -4.2049      1.00000
      3      -2.1363      1.00000
      4      -0.4484      1.00000
      5       0.2778      1.00000
      6       1.1771      1.00000
      7       2.9802     -0.00846
      8       3.7701     -0.00000
      9       4.5271     -0.00000
     10       5.3101     -0.00000
     11       6.0497     -0.00000
     12       7.2687     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3793      1.00000
      2      -4.2049      1.00000
      3      -2.1363      1.00000
      4      -0.4484      1.00000
      5       0.2778      1.00000
      6       1.1771      1.00000
      7       2.9802     -0.00846
      8       3.7701     -0.00000
      9       4.5271     -0.00000
     10       5.3101     -0.00000
     11       6.0497     -0.00000
     12       7.2687     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3793      1.00000
      2      -4.2049      1.00000
      3      -2.1363      1.00000
      4      -0.4484      1.00000
      5       0.2778      1.00000
      6       1.1771      1.00000
      7       2.9802     -0.00846
      8       3.7701     -0.00000
      9       4.5271     -0.00000
     10       5.3101     -0.00000
     11       6.0497     -0.00000
     12       7.2687     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1963      1.00000
      2      -1.1441      1.00000
      3      -1.1438      1.00000
      4      -0.1257      1.00000
      5      -0.1127      1.00000
      6      -0.0338      1.00000
      7       1.6956      1.00000
      8       1.7043      1.00000
      9       3.1785     -0.00011
     10       4.7563     -0.00000
     11       5.0011     -0.00000
     12       5.0019     -0.00000
 Fermi energy:         2.5837029850

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1592      1.00000
      2      -9.9916      1.00000
      3      -7.9545      1.00000
      4      -5.2743      1.00000
      5      -1.8778      1.00000
      6       2.1012      1.00170
      7       4.5263     -0.00000
      8       6.5353     -0.00000
      9       6.7313     -0.00000
     10      10.7988      0.00000
     11      10.9060      0.00000
     12      15.7214      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3259      1.00000
      2      -9.1565      1.00000
      3      -7.1117      1.00000
      4      -4.4262      1.00000
      5      -1.0504      1.00000
      6       2.8665     -0.03125
      7       5.2174     -0.00000
      8       7.1981     -0.00000
      9       7.3715     -0.00000
     10       9.2553      0.00000
     11      10.0604      0.00000
     12      11.3992      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3259      1.00000
      2      -9.1565      1.00000
      3      -7.1117      1.00000
      4      -4.4262      1.00000
      5      -1.0504      1.00000
      6       2.8665     -0.03125
      7       5.2174     -0.00000
      8       7.1981     -0.00000
      9       7.3715     -0.00000
     10       9.2553      0.00000
     11      10.0604      0.00000
     12      11.3992      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3259      1.00000
      2      -9.1565      1.00000
      3      -7.1117      1.00000
      4      -4.4262      1.00000
      5      -1.0504      1.00000
      6       2.8665     -0.03125
      7       5.2174     -0.00000
      8       7.1981     -0.00000
      9       7.3715     -0.00000
     10       9.2553      0.00000
     11      10.0604      0.00000
     12      11.3992      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8219      1.00000
      2      -6.6426      1.00000
      3      -4.5713      1.00000
      4      -1.9061      1.00000
      5       1.2593      1.00000
      6       2.3002      1.03112
      7       3.4722     -0.00000
      8       5.2074     -0.00000
      9       5.4291     -0.00000
     10       7.3567     -0.00000
     11       7.7861     -0.00000
     12       9.2782      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8219      1.00000
      2      -6.6426      1.00000
      3      -4.5713      1.00000
      4      -1.9061      1.00000
      5       1.2593      1.00000
      6       2.3002      1.03112
      7       3.4722     -0.00000
      8       5.2074     -0.00000
      9       5.4291     -0.00000
     10       7.3567     -0.00000
     11       7.7861     -0.00000
     12       9.2780      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8219      1.00000
      2      -6.6426      1.00000
      3      -4.5713      1.00000
      4      -1.9061      1.00000
      5       1.2593      1.00000
      6       2.3002      1.03112
      7       3.4722     -0.00000
      8       5.2074     -0.00000
      9       5.4291     -0.00000
     10       7.3567     -0.00000
     11       7.7861     -0.00000
     12       9.2781      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6638      1.00000
      2      -3.6190      1.00000
      3      -2.4878      1.00000
      4      -2.4454      1.00000
      5      -0.6974      1.00000
      6       0.1527      1.00000
      7       2.2845      1.02784
      8       2.6440      0.25718
      9       5.2848     -0.00000
     10       5.6731     -0.00000
     11       8.3624      0.00000
     12       9.0153      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6638      1.00000
      2      -3.6190      1.00000
      3      -2.4878      1.00000
      4      -2.4454      1.00000
      5      -0.6974      1.00000
      6       0.1527      1.00000
      7       2.2845      1.02784
      8       2.6440      0.25718
      9       5.2848     -0.00000
     10       5.6731     -0.00000
     11       8.3624      0.00000
     12       9.0153      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6638      1.00000
      2      -3.6190      1.00000
      3      -2.4878      1.00000
      4      -2.4454      1.00000
      5      -0.6974      1.00000
      6       0.1527      1.00000
      7       2.2845      1.02784
      8       2.6440      0.25718
      9       5.2848     -0.00000
     10       5.6731     -0.00000
     11       8.3624      0.00000
     12       9.0153      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6566      1.00000
      2      -7.4824      1.00000
      3      -5.4189      1.00000
      4      -2.7354      1.00000
      5       0.5917      1.00000
      6       4.2126     -0.00000
      7       5.8668     -0.00000
      8       6.3339     -0.00000
      9       6.8841     -0.00000
     10       7.1889     -0.00000
     11       7.3061     -0.00000
     12       8.6873      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6566      1.00000
      2      -7.4824      1.00000
      3      -5.4189      1.00000
      4      -2.7354      1.00000
      5       0.5917      1.00000
      6       4.2126     -0.00000
      7       5.8668     -0.00000
      8       6.3339     -0.00000
      9       6.8841     -0.00000
     10       7.1889     -0.00000
     11       7.3061     -0.00000
     12       8.6873      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6566      1.00000
      2      -7.4824      1.00000
      3      -5.4189      1.00000
      4      -2.7354      1.00000
      5       0.5917      1.00000
      6       4.2126     -0.00000
      7       5.8668     -0.00000
      8       6.3339     -0.00000
      9       6.8841     -0.00000
     10       7.1889     -0.00000
     11       7.3061     -0.00000
     12       8.6873      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3030      1.00000
      2      -4.1234      1.00000
      3      -2.0512      1.00000
      4      -0.3657      1.00000
      5       0.3603      1.00000
      6       1.2936      1.00000
      7       3.0450     -0.00263
      8       3.8528     -0.00000
      9       4.6261     -0.00000
     10       5.3922     -0.00000
     11       6.1501     -0.00000
     12       7.4717     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3030      1.00000
      2      -4.1234      1.00000
      3      -2.0512      1.00000
      4      -0.3657      1.00000
      5       0.3603      1.00000
      6       1.2936      1.00000
      7       3.0450     -0.00263
      8       3.8528     -0.00000
      9       4.6261     -0.00000
     10       5.3922     -0.00000
     11       6.1501     -0.00000
     12       7.4718     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3030      1.00000
      2      -4.1234      1.00000
      3      -2.0512      1.00000
      4      -0.3657      1.00000
      5       0.3603      1.00000
      6       1.2936      1.00000
      7       3.0450     -0.00263
      8       3.8528     -0.00000
      9       4.6261     -0.00000
     10       5.3922     -0.00000
     11       6.1501     -0.00000
     12       7.4718     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3030      1.00000
      2      -4.1234      1.00000
      3      -2.0512      1.00000
      4      -0.3657      1.00000
      5       0.3603      1.00000
      6       1.2936      1.00000
      7       3.0450     -0.00263
      8       3.8528     -0.00000
      9       4.6261     -0.00000
     10       5.3922     -0.00000
     11       6.1501     -0.00000
     12       7.4718     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3030      1.00000
      2      -4.1234      1.00000
      3      -2.0512      1.00000
      4      -0.3657      1.00000
      5       0.3603      1.00000
      6       1.2936      1.00000
      7       3.0450     -0.00263
      8       3.8528     -0.00000
      9       4.6261     -0.00000
     10       5.3922     -0.00000
     11       6.1501     -0.00000
     12       7.4718     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3030      1.00000
      2      -4.1234      1.00000
      3      -2.0512      1.00000
      4      -0.3657      1.00000
      5       0.3603      1.00000
      6       1.2936      1.00000
      7       3.0450     -0.00263
      8       3.8528     -0.00000
      9       4.6261     -0.00000
     10       5.3922     -0.00000
     11       6.1501     -0.00000
     12       7.4722     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1511      1.00000
      2      -1.0637      1.00000
      3      -1.0633      1.00000
      4      -0.0413      1.00000
      5      -0.0297      1.00000
      6       0.0077      1.00000
      7       1.7445      1.00000
      8       1.7536      1.00000
      9       3.2565     -0.00001
     10       4.8566     -0.00000
     11       5.1314     -0.00000
     12       5.1326     -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
  8.089  13.810  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000
 13.810  23.570  -0.000  -0.003  -0.000  -0.000  -0.008  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879   0.000  -0.000   5.470  -0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000  -0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.008  -0.000   5.470  -0.000  -0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.088  13.808   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.808  23.567   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.773  -0.000   0.000
 -0.005  -0.009  -0.000   5.469   0.000  -0.000  15.780  -0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000  -0.000  15.773
 total augmentation occupancy for first ion, spin component:           1
115.841 -61.870  -0.000  -0.283   0.000   0.000   0.010   0.000
-61.870  33.044   0.000   0.142  -0.000  -0.000  -0.004   0.000
 -0.000   0.000   2.065   0.000  -0.000  -0.320  -0.000   0.000
 -0.283   0.142   0.000   1.660  -0.000  -0.000  -0.255   0.000
  0.000  -0.000  -0.000  -0.000   2.065   0.000   0.000  -0.320
  0.000  -0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
  0.010  -0.004  -0.000  -0.255   0.000   0.000   0.039  -0.000
  0.000   0.000   0.000   0.000  -0.320  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.048   0.020  -0.000   0.140   0.000   0.000  -0.021  -0.000
  0.020  -0.007   0.000  -0.074  -0.000  -0.000   0.011   0.000
 -0.000   0.000   0.016  -0.000   0.000  -0.003   0.000  -0.000
  0.140  -0.074  -0.000   0.165  -0.000   0.000  -0.024   0.000
  0.000  -0.000   0.000  -0.000   0.016  -0.000   0.000  -0.003
  0.000  -0.000  -0.003   0.000  -0.000   0.000  -0.000   0.000
 -0.021   0.011   0.000  -0.024   0.000  -0.000   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.003   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.7960: real time     17.9218
    FORNL :  cpu time      0.3054: real time      0.3102
    FORCOR:  cpu time      1.8822: real time      1.8929
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.182E-06 -.100E-05 0.152E+03   0.427E-13 0.299E-13 -.151E+03   0.352E-06 0.864E-06 -.815E+00
   -.873E-06 0.107E-05 0.488E+02   -.115E-12 -.704E-13 -.498E+02   0.765E-06 -.895E-06 0.106E+01
   0.250E-06 0.143E-05 -.489E+02   0.114E-12 0.727E-13 0.500E+02   -.150E-06 -.168E-05 -.104E+01
   0.483E-06 -.646E-06 -.152E+03   -.411E-13 -.273E-13 0.151E+03   -.507E-06 0.420E-06 0.784E+00
 -----------------------------------------------------------------------------------------------
   -.618E-06 0.779E-06 0.226E-01   0.721E-15 0.484E-14 0.000E+00   0.461E-06 -.129E-05 -.441E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000     -0.037038
      1.42873      0.82488      2.36005        -0.000001     -0.000000      0.007611
      2.85746      1.64976      4.77260         0.000000      0.000000      0.016150
      0.00000      0.00000      7.13929         0.000000      0.000000      0.013276
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001      0.018050


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08969186 eV

  energy  without entropy=      -11.09772819  energy(sigma->0) =      -11.09237063
 
 d Force = 0.1196190E-04[ 0.107E-04, 0.132E-04]  d Energy = 0.1227531E-04-0.313E-06
 d Force = 0.8629701E-01[ 0.863E-01, 0.863E-01]  d Ewald  = 0.8629701E-01-0.128E-10


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


    POTLOK:  cpu time      1.8714: real time      1.8819


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.239E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2262
 eigenvalue spectrum of G is  0.2262


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


    WAVPRE:  cpu time      0.0054: real time      0.1633
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0165: real time      0.0166
    POTLOK:  cpu time      1.8622: real time      1.8729
    EDDIAG:  cpu time     21.6718: real time     21.8420
    CHARGE:  cpu time      0.0892: real time      0.0901
 writing wavefunctions
     LOOP+:  cpu time    256.5164: real time    258.7564


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


    POTLOK:  cpu time      0.6445: real time      0.6498
    SETDIJ:  cpu time      1.2304: real time      1.2357
    TRIAL :  cpu time     21.7085: real time     21.8801
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0897: real time      0.0906
    --------------------------------------------
      LOOP:  cpu time     23.6759: real time     23.8596

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5314270E-03  (-0.1690987E-02)
 number of electron      12.0000000 magnetization       0.2320917
 augmentation part       -0.0034994 magnetization       0.0002365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.02325015
  -Hartree energ DENC   =      -483.46576231
  -exchange      EXHF   =        26.35055705
  -V(xc)+E(xc)   XCENC  =       -66.95781321
  PAW double counting   =     83202.73882507   -83121.97088449
  entropy T*S    EENTRO =         0.00804723
  eigenvalues    EBANDS =       -34.72480653
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08915797 eV

  energy without entropy =      -11.09720521  energy(sigma->0) =      -11.09184038
  exchange ACFDT corr.  =         0.00323663  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6481
    SETDIJ:  cpu time      1.2232: real time      1.2287
    TRIAL :  cpu time     21.7065: real time     21.8780
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0893: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.6636: real time     23.8467

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3725122E-03  (-0.5553210E-04)
 number of electron      12.0000000 magnetization       0.2320765
 augmentation part       -0.0034991 magnetization       0.0002363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.02325015
  -Hartree energ DENC   =      -483.42858490
  -exchange      EXHF   =        26.35033517
  -V(xc)+E(xc)   XCENC  =       -66.95788756
  PAW double counting   =     83202.48141628   -83121.71347239
  entropy T*S    EENTRO =         0.00804796
  eigenvalues    EBANDS =       -34.76206762
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08953048 eV

  energy without entropy =      -11.09757844  energy(sigma->0) =      -11.09221314
  exchange ACFDT corr.  =         0.00323755  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6485
    SETDIJ:  cpu time      1.2212: real time      1.2264
    TRIAL :  cpu time     21.7093: real time     21.8790
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0883: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     23.6635: real time     23.8451

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4924007E-04  (-0.4302258E-03)
 number of electron      12.0000000 magnetization       0.2320814
 augmentation part       -0.0034991 magnetization       0.0002362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.02325015
  -Hartree energ DENC   =      -483.40058762
  -exchange      EXHF   =        26.35015666
  -V(xc)+E(xc)   XCENC  =       -66.95795077
  PAW double counting   =     83202.44487669   -83121.67691241
  entropy T*S    EENTRO =         0.00804614
  eigenvalues    EBANDS =       -34.78989354
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08957972 eV

  energy without entropy =      -11.09762586  energy(sigma->0) =      -11.09226177
  exchange ACFDT corr.  =         0.00323725  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6482
    SETDIJ:  cpu time      1.2292: real time      1.2346
    TRIAL :  cpu time     21.7047: real time     21.8792
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0889: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     23.6675: real time     23.8532

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7675189E-04  (-0.2962862E-04)
 number of electron      12.0000000 magnetization       0.2320899
 augmentation part       -0.0034991 magnetization       0.0002361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.02325015
  -Hartree energ DENC   =      -483.39780701
  -exchange      EXHF   =        26.35009919
  -V(xc)+E(xc)   XCENC  =       -66.95797381
  PAW double counting   =     83202.83134787   -83122.06339211
  entropy T*S    EENTRO =         0.00804487
  eigenvalues    EBANDS =       -34.79266004
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08965648 eV

  energy without entropy =      -11.09770134  energy(sigma->0) =      -11.09233810
  exchange ACFDT corr.  =         0.00323643  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6483
    SETDIJ:  cpu time      1.2214: real time      1.2269
    TRIAL :  cpu time     21.7036: real time     21.8758
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0884: real time      0.0893
    --------------------------------------------
      LOOP:  cpu time     23.6579: real time     23.8418

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2555523E-04  (-0.1074292E-03)
 number of electron      12.0000000 magnetization       0.2320949
 augmentation part       -0.0034993 magnetization       0.0002360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.02325015
  -Hartree energ DENC   =      -483.40879071
  -exchange      EXHF   =        26.35012114
  -V(xc)+E(xc)   XCENC  =       -66.95796837
  PAW double counting   =     83203.46505426   -83122.69710362
  entropy T*S    EENTRO =         0.00804458
  eigenvalues    EBANDS =       -34.78172290
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08968203 eV

  energy without entropy =      -11.09772661  energy(sigma->0) =      -11.09236356
  exchange ACFDT corr.  =         0.00323605  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6487
    SETDIJ:  cpu time      1.2273: real time      1.2331
    TRIAL :  cpu time     21.7255: real time     21.8997
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0894: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time     23.6882: real time     23.8739

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1475957E-04  (-0.1193309E-04)
 number of electron      12.0000000 magnetization       0.2320972
 augmentation part       -0.0034994 magnetization       0.0002359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.02325015
  -Hartree energ DENC   =      -483.41757725
  -exchange      EXHF   =        26.35015925
  -V(xc)+E(xc)   XCENC  =       -66.95795655
  PAW double counting   =     83204.13928986   -83123.37133763
  entropy T*S    EENTRO =         0.00804449
  eigenvalues    EBANDS =       -34.77300237
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08969679 eV

  energy without entropy =      -11.09774128  energy(sigma->0) =      -11.09237829
  exchange ACFDT corr.  =         0.00323603  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6482
    SETDIJ:  cpu time      1.2330: real time      1.2382
    TRIAL :  cpu time     21.6783: real time     21.8507
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0892: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.6448: real time     23.8285

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9857642E-05  (-0.2714254E-04)
 number of electron      12.0000000 magnetization       0.2320973
 augmentation part       -0.0034992 magnetization       0.0002357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.02325015
  -Hartree energ DENC   =      -483.41856528
  -exchange      EXHF   =        26.35018304
  -V(xc)+E(xc)   XCENC  =       -66.95794930
  PAW double counting   =     83204.88784663   -83124.11991455
  entropy T*S    EENTRO =         0.00804458
  eigenvalues    EBANDS =       -34.77203497
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08970665 eV

  energy without entropy =      -11.09775123  energy(sigma->0) =      -11.09238818
  exchange ACFDT corr.  =         0.00323601  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6485
    SETDIJ:  cpu time      1.2210: real time      1.2264
    TRIAL :  cpu time     21.7055: real time     21.8777
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.6332: real time     21.8050
    CHARGE:  cpu time      0.0889: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     45.2928: real time     45.6491

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2744055E-05  (-0.4055772E-05)
 number of electron      12.0000000 magnetization       0.2320966
 augmentation part       -0.0034989 magnetization       0.0002357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.02325015
  -Hartree energ DENC   =      -483.41520020
  -exchange      EXHF   =        26.35018312
  -V(xc)+E(xc)   XCENC  =       -66.95794828
  PAW double counting   =     83205.54536177   -83124.77741799
  entropy T*S    EENTRO =         0.00804492
  eigenvalues    EBANDS =       -34.77541971
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08970939 eV

  energy without entropy =      -11.09775432  energy(sigma->0) =      -11.09239103
  exchange ACFDT corr.  =         0.00323600  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1063


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5653       2 -70.3211       3 -70.3376       4 -70.6015
 
 
 
 E-fermi :   2.5833     XC(G=0):  -4.8072     alpha+bet : -8.1680

 Fermi energy:         2.5833079181

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2521      1.00000
      2     -10.0986      1.00000
      3      -8.0837      1.00000
      4      -5.5045      1.00000
      5      -2.1122      1.00000
      6       1.4135      1.00000
      7       4.4158     -0.00000
      8       6.4657     -0.00000
      9       6.5920     -0.00000
     10      10.6941      0.00000
     11      10.8276      0.00000
     12      15.6781      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4157      1.00000
      2      -9.2586      1.00000
      3      -7.2309      1.00000
      4      -4.6392      1.00000
      5      -1.2511      1.00000
      6       2.2789      1.02668
      7       5.1277     -0.00000
      8       7.1425     -0.00000
      9       7.2538     -0.00000
     10       9.2044      0.00000
     11      10.0075      0.00000
     12      11.3199      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4157      1.00000
      2      -9.2586      1.00000
      3      -7.2309      1.00000
      4      -4.6392      1.00000
      5      -1.2511      1.00000
      6       2.2789      1.02668
      7       5.1277     -0.00000
      8       7.1425     -0.00000
      9       7.2538     -0.00000
     10       9.2044      0.00000
     11      10.0075      0.00000
     12      11.3199      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4157      1.00000
      2      -9.2586      1.00000
      3      -7.2309      1.00000
      4      -4.6392      1.00000
      5      -1.2511      1.00000
      6       2.2789      1.02668
      7       5.1277     -0.00000
      8       7.1425     -0.00000
      9       7.2538     -0.00000
     10       9.2044      0.00000
     11      10.0075      0.00000
     12      11.3199      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.9040      1.00000
      2      -6.7338      1.00000
      3      -4.6700      1.00000
      4      -2.0861      1.00000
      5       1.1569      1.00000
      6       2.1993      1.01024
      7       3.4011     -0.00000
      8       4.8934     -0.00000
      9       5.3582     -0.00000
     10       7.3175     -0.00000
     11       7.6771     -0.00000
     12       9.2525      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9040      1.00000
      2      -6.7338      1.00000
      3      -4.6700      1.00000
      4      -2.0861      1.00000
      5       1.1569      1.00000
      6       2.1993      1.01024
      7       3.4011     -0.00000
      8       4.8934     -0.00000
      9       5.3582     -0.00000
     10       7.3175     -0.00000
     11       7.6771     -0.00000
     12       9.2525      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9040      1.00000
      2      -6.7338      1.00000
      3      -4.6700      1.00000
      4      -2.0861      1.00000
      5       1.1569      1.00000
      6       2.1993      1.01024
      7       3.4011     -0.00000
      8       4.8934     -0.00000
      9       5.3582     -0.00000
     10       7.3176     -0.00000
     11       7.6771     -0.00000
     12       9.2528      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7226      1.00000
      2      -3.7028      1.00000
      3      -2.5513      1.00000
      4      -2.5399      1.00000
      5      -0.7742      1.00000
      6       0.0822      1.00000
      7       2.1839      1.00808
      8       2.4040      1.01077
      9       5.1994     -0.00000
     10       5.5729     -0.00000
     11       8.1767      0.00000
     12       8.8229      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7226      1.00000
      2      -3.7028      1.00000
      3      -2.5513      1.00000
      4      -2.5399      1.00000
      5      -0.7742      1.00000
      6       0.0822      1.00000
      7       2.1839      1.00808
      8       2.4040      1.01077
      9       5.1994     -0.00000
     10       5.5729     -0.00000
     11       8.1767      0.00000
     12       8.8229      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7226      1.00000
      2      -3.7028      1.00000
      3      -2.5513      1.00000
      4      -2.5399      1.00000
      5      -0.7742      1.00000
      6       0.0822      1.00000
      7       2.1839      1.00808
      8       2.4040      1.01077
      9       5.1994     -0.00000
     10       5.5729     -0.00000
     11       8.1767      0.00000
     12       8.8229      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7410      1.00000
      2      -7.5762      1.00000
      3      -5.5220      1.00000
      4      -2.9201      1.00000
      5       0.4489      1.00000
      6       3.8174     -0.00000
      7       5.8000     -0.00000
      8       6.2737     -0.00000
      9       6.8457     -0.00000
     10       7.1365     -0.00000
     11       7.2426     -0.00000
     12       8.6600      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7410      1.00000
      2      -7.5762      1.00000
      3      -5.5220      1.00000
      4      -2.9201      1.00000
      5       0.4489      1.00000
      6       3.8174     -0.00000
      7       5.8000     -0.00000
      8       6.2737     -0.00000
      9       6.8457     -0.00000
     10       7.1365     -0.00000
     11       7.2426     -0.00000
     12       8.6600      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7410      1.00000
      2      -7.5762      1.00000
      3      -5.5220      1.00000
      4      -2.9201      1.00000
      5       0.4489      1.00000
      6       3.8174     -0.00000
      7       5.8000     -0.00000
      8       6.2737     -0.00000
      9       6.8457     -0.00000
     10       7.1365     -0.00000
     11       7.2426     -0.00000
     12       8.6600      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3781      1.00000
      2      -4.2046      1.00000
      3      -2.1359      1.00000
      4      -0.4472      1.00000
      5       0.2778      1.00000
      6       1.1772      1.00000
      7       2.9806     -0.00835
      8       3.7704     -0.00000
      9       4.5280     -0.00000
     10       5.3102     -0.00000
     11       6.0498     -0.00000
     12       7.2680     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3781      1.00000
      2      -4.2046      1.00000
      3      -2.1359      1.00000
      4      -0.4472      1.00000
      5       0.2778      1.00000
      6       1.1772      1.00000
      7       2.9806     -0.00835
      8       3.7704     -0.00000
      9       4.5280     -0.00000
     10       5.3102     -0.00000
     11       6.0498     -0.00000
     12       7.2680     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3781      1.00000
      2      -4.2046      1.00000
      3      -2.1359      1.00000
      4      -0.4472      1.00000
      5       0.2778      1.00000
      6       1.1772      1.00000
      7       2.9806     -0.00835
      8       3.7704     -0.00000
      9       4.5280     -0.00000
     10       5.3102     -0.00000
     11       6.0498     -0.00000
     12       7.2680     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3781      1.00000
      2      -4.2046      1.00000
      3      -2.1359      1.00000
      4      -0.4472      1.00000
      5       0.2778      1.00000
      6       1.1772      1.00000
      7       2.9806     -0.00835
      8       3.7704     -0.00000
      9       4.5280     -0.00000
     10       5.3102     -0.00000
     11       6.0498     -0.00000
     12       7.2680     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3781      1.00000
      2      -4.2046      1.00000
      3      -2.1359      1.00000
      4      -0.4472      1.00000
      5       0.2778      1.00000
      6       1.1772      1.00000
      7       2.9806     -0.00835
      8       3.7704     -0.00000
      9       4.5280     -0.00000
     10       5.3102     -0.00000
     11       6.0498     -0.00000
     12       7.2680     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3781      1.00000
      2      -4.2046      1.00000
      3      -2.1359      1.00000
      4      -0.4472      1.00000
      5       0.2778      1.00000
      6       1.1772      1.00000
      7       2.9806     -0.00835
      8       3.7704     -0.00000
      9       4.5280     -0.00000
     10       5.3102     -0.00000
     11       6.0498     -0.00000
     12       7.2680     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1950      1.00000
      2      -1.1434      1.00000
      3      -1.1419      1.00000
      4      -0.1206      1.00000
      5      -0.1170      1.00000
      6      -0.0335      1.00000
      7       1.6920      1.00000
      8       1.7087      1.00000
      9       3.1786     -0.00011
     10       4.7561     -0.00000
     11       4.9962     -0.00000
     12       5.0060     -0.00000
 Fermi energy:         2.5833079181

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1579      1.00000
      2      -9.9912      1.00000
      3      -7.9541      1.00000
      4      -5.2745      1.00000
      5      -1.8776      1.00000
      6       2.1006      1.00169
      7       4.5259     -0.00000
      8       6.5350     -0.00000
      9       6.7309     -0.00000
     10      10.7984      0.00000
     11      10.9059      0.00000
     12      15.7239      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3246      1.00000
      2      -9.1561      1.00000
      3      -7.1112      1.00000
      4      -4.4263      1.00000
      5      -1.0502      1.00000
      6       2.8659     -0.03128
      7       5.2169     -0.00000
      8       7.1978     -0.00000
      9       7.3711     -0.00000
     10       9.2565      0.00000
     11      10.0606      0.00000
     12      11.3989      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3246      1.00000
      2      -9.1561      1.00000
      3      -7.1112      1.00000
      4      -4.4263      1.00000
      5      -1.0502      1.00000
      6       2.8659     -0.03128
      7       5.2169     -0.00000
      8       7.1979     -0.00000
      9       7.3711     -0.00000
     10       9.2565      0.00000
     11      10.0606      0.00000
     12      11.3989      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3246      1.00000
      2      -9.1561      1.00000
      3      -7.1112      1.00000
      4      -4.4263      1.00000
      5      -1.0502      1.00000
      6       2.8659     -0.03128
      7       5.2169     -0.00000
      8       7.1978     -0.00000
      9       7.3711     -0.00000
     10       9.2565      0.00000
     11      10.0606      0.00000
     12      11.3989      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8205      1.00000
      2      -6.6422      1.00000
      3      -4.5708      1.00000
      4      -1.9062      1.00000
      5       1.2597      1.00000
      6       2.3012      1.03136
      7       3.4725     -0.00000
      8       5.2069     -0.00000
      9       5.4294     -0.00000
     10       7.3563     -0.00000
     11       7.7860     -0.00000
     12       9.2780      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8205      1.00000
      2      -6.6422      1.00000
      3      -4.5708      1.00000
      4      -1.9062      1.00000
      5       1.2597      1.00000
      6       2.3012      1.03136
      7       3.4725     -0.00000
      8       5.2069     -0.00000
      9       5.4294     -0.00000
     10       7.3563     -0.00000
     11       7.7860     -0.00000
     12       9.2778      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8205      1.00000
      2      -6.6422      1.00000
      3      -4.5708      1.00000
      4      -1.9062      1.00000
      5       1.2597      1.00000
      6       2.3012      1.03136
      7       3.4725     -0.00000
      8       5.2069     -0.00000
      9       5.4294     -0.00000
     10       7.3563     -0.00000
     11       7.7860     -0.00000
     12       9.2779      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6625      1.00000
      2      -3.6176      1.00000
      3      -2.4873      1.00000
      4      -2.4451      1.00000
      5      -0.6969      1.00000
      6       0.1530      1.00000
      7       2.2843      1.02788
      8       2.6441      0.25582
      9       5.2849     -0.00000
     10       5.6733     -0.00000
     11       8.3618      0.00000
     12       9.0151      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6625      1.00000
      2      -3.6176      1.00000
      3      -2.4873      1.00000
      4      -2.4451      1.00000
      5      -0.6969      1.00000
      6       0.1530      1.00000
      7       2.2843      1.02788
      8       2.6441      0.25582
      9       5.2849     -0.00000
     10       5.6733     -0.00000
     11       8.3618      0.00000
     12       9.0151      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6625      1.00000
      2      -3.6176      1.00000
      3      -2.4873      1.00000
      4      -2.4451      1.00000
      5      -0.6969      1.00000
      6       0.1530      1.00000
      7       2.2843      1.02788
      8       2.6441      0.25582
      9       5.2849     -0.00000
     10       5.6733     -0.00000
     11       8.3618      0.00000
     12       9.0151      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6553      1.00000
      2      -7.4820      1.00000
      3      -5.4185      1.00000
      4      -2.7355      1.00000
      5       0.5919      1.00000
      6       4.2122     -0.00000
      7       5.8676     -0.00000
      8       6.3349     -0.00000
      9       6.8841     -0.00000
     10       7.1895     -0.00000
     11       7.3061     -0.00000
     12       8.6853      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6553      1.00000
      2      -7.4820      1.00000
      3      -5.4185      1.00000
      4      -2.7355      1.00000
      5       0.5919      1.00000
      6       4.2122     -0.00000
      7       5.8676     -0.00000
      8       6.3349     -0.00000
      9       6.8841     -0.00000
     10       7.1895     -0.00000
     11       7.3061     -0.00000
     12       8.6853      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6553      1.00000
      2      -7.4820      1.00000
      3      -5.4185      1.00000
      4      -2.7355      1.00000
      5       0.5919      1.00000
      6       4.2122     -0.00000
      7       5.8676     -0.00000
      8       6.3349     -0.00000
      9       6.8841     -0.00000
     10       7.1895     -0.00000
     11       7.3061     -0.00000
     12       8.6853      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3017      1.00000
      2      -4.1230      1.00000
      3      -2.0507      1.00000
      4      -0.3645      1.00000
      5       0.3604      1.00000
      6       1.2938      1.00000
      7       3.0454     -0.00258
      8       3.8532     -0.00000
      9       4.6270     -0.00000
     10       5.3924     -0.00000
     11       6.1502     -0.00000
     12       7.4708     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3017      1.00000
      2      -4.1230      1.00000
      3      -2.0507      1.00000
      4      -0.3645      1.00000
      5       0.3604      1.00000
      6       1.2938      1.00000
      7       3.0454     -0.00258
      8       3.8532     -0.00000
      9       4.6270     -0.00000
     10       5.3924     -0.00000
     11       6.1502     -0.00000
     12       7.4708     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3017      1.00000
      2      -4.1230      1.00000
      3      -2.0507      1.00000
      4      -0.3645      1.00000
      5       0.3604      1.00000
      6       1.2938      1.00000
      7       3.0454     -0.00258
      8       3.8532     -0.00000
      9       4.6270     -0.00000
     10       5.3924     -0.00000
     11       6.1502     -0.00000
     12       7.4708     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3017      1.00000
      2      -4.1230      1.00000
      3      -2.0507      1.00000
      4      -0.3645      1.00000
      5       0.3604      1.00000
      6       1.2938      1.00000
      7       3.0454     -0.00258
      8       3.8532     -0.00000
      9       4.6270     -0.00000
     10       5.3924     -0.00000
     11       6.1502     -0.00000
     12       7.4708     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3017      1.00000
      2      -4.1230      1.00000
      3      -2.0507      1.00000
      4      -0.3645      1.00000
      5       0.3604      1.00000
      6       1.2938      1.00000
      7       3.0454     -0.00258
      8       3.8532     -0.00000
      9       4.6270     -0.00000
     10       5.3924     -0.00000
     11       6.1502     -0.00000
     12       7.4708     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3017      1.00000
      2      -4.1230      1.00000
      3      -2.0507      1.00000
      4      -0.3645      1.00000
      5       0.3604      1.00000
      6       1.2938      1.00000
      7       3.0454     -0.00258
      8       3.8532     -0.00000
      9       4.6270     -0.00000
     10       5.3924     -0.00000
     11       6.1502     -0.00000
     12       7.4711     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1498      1.00000
      2      -1.0626      1.00000
      3      -1.0617      1.00000
      4      -0.0369      1.00000
      5      -0.0332      1.00000
      6       0.0080      1.00000
      7       1.7419      1.00000
      8       1.7572      1.00000
      9       3.2567     -0.00001
     10       4.8565     -0.00000
     11       5.1262     -0.00000
     12       5.1373     -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
  8.088  13.808  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000
 13.808  23.567  -0.000  -0.003  -0.000  -0.000  -0.008  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.774  -0.000   0.000
 -0.005  -0.008  -0.000   5.470  -0.000  -0.000  15.781  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.087  13.806   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.806  23.564   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.772  -0.000   0.000
 -0.005  -0.009  -0.000   5.469  -0.000  -0.000  15.779  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.772
 total augmentation occupancy for first ion, spin component:           1
115.850 -61.874  -0.000  -0.284  -0.000   0.000   0.011   0.000
-61.874  33.047   0.000   0.142   0.000  -0.000  -0.004  -0.000
 -0.000   0.000   2.066   0.000  -0.000  -0.320  -0.000   0.000
 -0.284   0.142   0.000   1.660   0.000  -0.000  -0.255  -0.000
 -0.000   0.000  -0.000   0.000   2.066   0.000   0.000  -0.320
  0.000  -0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
  0.011  -0.004  -0.000  -0.255   0.000   0.000   0.039  -0.000
  0.000  -0.000   0.000  -0.000  -0.320  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.049   0.020  -0.000   0.140   0.000   0.000  -0.021  -0.000
  0.020  -0.008   0.000  -0.074  -0.000  -0.000   0.011   0.000
 -0.000   0.000   0.016  -0.000   0.000  -0.003   0.000  -0.000
  0.140  -0.074  -0.000   0.165  -0.000   0.000  -0.024   0.000
  0.000  -0.000   0.000  -0.000   0.016  -0.000   0.000  -0.003
  0.000  -0.000  -0.003   0.000  -0.000   0.000  -0.000   0.000
 -0.021   0.011   0.000  -0.024   0.000  -0.000   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.003   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.8138: real time     17.9408
    FORNL :  cpu time      0.3060: real time      0.3101
    FORCOR:  cpu time      1.8741: real time      1.8846
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.220E-06 -.903E-06 0.152E+03   0.420E-13 0.248E-13 -.151E+03   0.413E-06 0.695E-06 -.813E+00
   -.959E-06 0.216E-05 0.487E+02   -.120E-12 -.662E-13 -.498E+02   0.905E-06 -.207E-05 0.106E+01
   -.125E-06 0.196E-05 -.489E+02   0.122E-12 0.728E-13 0.500E+02   0.612E-07 -.162E-05 -.104E+01
   0.611E-06 -.565E-06 -.152E+03   -.434E-13 -.265E-13 0.151E+03   -.579E-06 0.365E-06 0.784E+00
 -----------------------------------------------------------------------------------------------
   -.104E-05 0.261E-05 -.204E-01   0.721E-15 0.484E-14 0.284E-13   0.801E-06 -.264E-05 -.146E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000     -0.027564
      1.42873      0.82488      2.36027        -0.000000      0.000000     -0.000625
      2.85746      1.64976      4.77317         0.000000      0.000000      0.007161
      0.00000      0.00000      7.13992         0.000000     -0.000000      0.021028
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.022029


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08970939 eV

  energy  without entropy=      -11.09775432  energy(sigma->0) =      -11.09239103
 
 d Force = 0.1824352E-04[ 0.171E-04, 0.193E-04]  d Energy = 0.1753673E-04 0.707E-06
 d Force = 0.1120288E+00[ 0.112E+00, 0.112E+00]  d Ewald  = 0.1120288E+00-0.201E-10


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


    POTLOK:  cpu time      1.8623: real time      1.8727


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.238E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2189
 eigenvalue spectrum of G is  0.2189


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


    WAVPRE:  cpu time      0.0053: real time      0.0504
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0165: real time      0.0166
    POTLOK:  cpu time      1.8734: real time      1.8846
    EDDIAG:  cpu time     21.6203: real time     21.7912
    CHARGE:  cpu time      0.0889: real time      0.0898
 writing wavefunctions
     LOOP+:  cpu time    256.6139: real time    258.8108


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


    POTLOK:  cpu time      0.6448: real time      0.6500
    SETDIJ:  cpu time      1.2238: real time      1.2292
    TRIAL :  cpu time     21.7268: real time     21.8960
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0898: real time      0.0907
    --------------------------------------------
      LOOP:  cpu time     23.6879: real time     23.8694

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5402775E-03  (-0.1726221E-02)
 number of electron      12.0000000 magnetization       0.2321914
 augmentation part       -0.0035026 magnetization       0.0002360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.93408225
  -Hartree energ DENC   =      -483.37642788
  -exchange      EXHF   =        26.34992721
  -V(xc)+E(xc)   XCENC  =       -66.95803016
  PAW double counting   =     83203.29106346   -83122.52307537
  entropy T*S    EENTRO =         0.00805315
  eigenvalues    EBANDS =       -34.72419223
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08916637 eV

  energy without entropy =      -11.09721953  energy(sigma->0) =      -11.09185076
  exchange ACFDT corr.  =         0.00324386  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6483
    SETDIJ:  cpu time      1.2298: real time      1.2353
    TRIAL :  cpu time     21.7388: real time     21.9118
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0890: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.7021: real time     23.8869

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3772610E-03  (-0.5157863E-04)
 number of electron      12.0000000 magnetization       0.2321771
 augmentation part       -0.0035020 magnetization       0.0002358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.93408225
  -Hartree energ DENC   =      -483.34305627
  -exchange      EXHF   =        26.34975302
  -V(xc)+E(xc)   XCENC  =       -66.95809131
  PAW double counting   =     83203.42186301   -83122.65389810
  entropy T*S    EENTRO =         0.00805418
  eigenvalues    EBANDS =       -34.75768254
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08954363 eV

  energy without entropy =      -11.09759781  energy(sigma->0) =      -11.09222836
  exchange ACFDT corr.  =         0.00324342  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6480
    SETDIJ:  cpu time      1.2325: real time      1.2378
    TRIAL :  cpu time     21.7303: real time     21.9040
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0897: real time      0.0906
    --------------------------------------------
      LOOP:  cpu time     23.6967: real time     23.8819

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4680896E-04  (-0.4395302E-03)
 number of electron      12.0000000 magnetization       0.2321733
 augmentation part       -0.0035018 magnetization       0.0002356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.93408225
  -Hartree energ DENC   =      -483.31734305
  -exchange      EXHF   =        26.34958491
  -V(xc)+E(xc)   XCENC  =       -66.95815020
  PAW double counting   =     83203.60949317   -83122.84151365
  entropy T*S    EENTRO =         0.00805475
  eigenvalues    EBANDS =       -34.78323121
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08959044 eV

  energy without entropy =      -11.09764519  energy(sigma->0) =      -11.09227536
  exchange ACFDT corr.  =         0.00324332  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6486
    SETDIJ:  cpu time      1.2232: real time      1.2285
    TRIAL :  cpu time     21.7090: real time     21.8806
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0892: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.6661: real time     23.8496

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7780353E-04  (-0.2926009E-04)
 number of electron      12.0000000 magnetization       0.2321819
 augmentation part       -0.0035019 magnetization       0.0002356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.93408225
  -Hartree energ DENC   =      -483.31423942
  -exchange      EXHF   =        26.34951398
  -V(xc)+E(xc)   XCENC  =       -66.95817707
  PAW double counting   =     83203.97636833   -83123.20838092
  entropy T*S    EENTRO =         0.00805356
  eigenvalues    EBANDS =       -34.78632329
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08966825 eV

  energy without entropy =      -11.09772181  energy(sigma->0) =      -11.09235277
  exchange ACFDT corr.  =         0.00324341  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6483
    SETDIJ:  cpu time      1.2279: real time      1.2336
    TRIAL :  cpu time     21.7161: real time     21.8876
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0892: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.6781: real time     23.8611

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2537871E-04  (-0.1099834E-03)
 number of electron      12.0000000 magnetization       0.2321910
 augmentation part       -0.0035021 magnetization       0.0002355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.93408225
  -Hartree energ DENC   =      -483.32397010
  -exchange      EXHF   =        26.34953657
  -V(xc)+E(xc)   XCENC  =       -66.95817162
  PAW double counting   =     83204.52521257   -83123.75722738
  entropy T*S    EENTRO =         0.00805235
  eigenvalues    EBANDS =       -34.77664262
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08969362 eV

  energy without entropy =      -11.09774598  energy(sigma->0) =      -11.09237774
  exchange ACFDT corr.  =         0.00324309  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6486
    SETDIJ:  cpu time      1.2235: real time      1.2289
    TRIAL :  cpu time     21.7223: real time     21.8964
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0894: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.6801: real time     23.8658

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1498203E-04  (-0.1166742E-04)
 number of electron      12.0000000 magnetization       0.2321928
 augmentation part       -0.0035021 magnetization       0.0002355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.93408225
  -Hartree energ DENC   =      -483.33202307
  -exchange      EXHF   =        26.34958154
  -V(xc)+E(xc)   XCENC  =       -66.95815777
  PAW double counting   =     83205.09992051   -83124.33193565
  entropy T*S    EENTRO =         0.00805245
  eigenvalues    EBANDS =       -34.76866191
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08970861 eV

  energy without entropy =      -11.09776106  energy(sigma->0) =      -11.09239276
  exchange ACFDT corr.  =         0.00324277  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6485
    SETDIJ:  cpu time      1.2215: real time      1.2270
    TRIAL :  cpu time     21.7497: real time     21.9229
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.7054: real time     23.8900

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9704760E-05  (-0.2786971E-04)
 number of electron      12.0000000 magnetization       0.2321911
 augmentation part       -0.0035020 magnetization       0.0002355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.93408225
  -Hartree energ DENC   =      -483.33310284
  -exchange      EXHF   =        26.34960469
  -V(xc)+E(xc)   XCENC  =       -66.95815076
  PAW double counting   =     83205.71393835   -83124.94595733
  entropy T*S    EENTRO =         0.00805308
  eigenvalues    EBANDS =       -34.76761828
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08971831 eV

  energy without entropy =      -11.09777139  energy(sigma->0) =      -11.09240267
  exchange ACFDT corr.  =         0.00324284  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6487
    SETDIJ:  cpu time      1.2215: real time      1.2272
    TRIAL :  cpu time     21.7771: real time     21.9513
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.6211: real time     21.7901
    CHARGE:  cpu time      0.0894: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time     45.3540: real time     45.7092

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2835091E-05  (-0.3980056E-05)
 number of electron      12.0000000 magnetization       0.2321911
 augmentation part       -0.0035017 magnetization       0.0002356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.93408225
  -Hartree energ DENC   =      -483.33020902
  -exchange      EXHF   =        26.34960458
  -V(xc)+E(xc)   XCENC  =       -66.95815058
  PAW double counting   =     83206.36049690   -83125.59251591
  entropy T*S    EENTRO =         0.00805330
  eigenvalues    EBANDS =       -34.77051746
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08972115 eV

  energy without entropy =      -11.09777444  energy(sigma->0) =      -11.09240558
  exchange ACFDT corr.  =         0.00324305  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0910


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5947       2 -70.3348       3 -70.3235       4 -70.5717
 
 
 
 E-fermi :   2.5830     XC(G=0):  -4.8073     alpha+bet : -8.1680

 Fermi energy:         2.5829859488

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2514      1.00000
      2     -10.0979      1.00000
      3      -8.0833      1.00000
      4      -5.5047      1.00000
      5      -2.1121      1.00000
      6       1.4131      1.00000
      7       4.4154     -0.00000
      8       6.4655     -0.00000
      9       6.5916     -0.00000
     10      10.6937      0.00000
     11      10.8274      0.00000
     12      15.6784      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4151      1.00000
      2      -9.2579      1.00000
      3      -7.2305      1.00000
      4      -4.6395      1.00000
      5      -1.2510      1.00000
      6       2.2785      1.02665
      7       5.1273     -0.00000
      8       7.1424     -0.00000
      9       7.2534     -0.00000
     10       9.2048      0.00000
     11      10.0081      0.00000
     12      11.3196      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4151      1.00000
      2      -9.2579      1.00000
      3      -7.2305      1.00000
      4      -4.6395      1.00000
      5      -1.2510      1.00000
      6       2.2785      1.02665
      7       5.1273     -0.00000
      8       7.1424     -0.00000
      9       7.2533     -0.00000
     10       9.2048      0.00000
     11      10.0081      0.00000
     12      11.3196      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4151      1.00000
      2      -9.2579      1.00000
      3      -7.2305      1.00000
      4      -4.6395      1.00000
      5      -1.2510      1.00000
      6       2.2785      1.02665
      7       5.1273     -0.00000
      8       7.1424     -0.00000
      9       7.2534     -0.00000
     10       9.2048      0.00000
     11      10.0081      0.00000
     12      11.3196      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.9033      1.00000
      2      -6.7331      1.00000
      3      -4.6696      1.00000
      4      -2.0864      1.00000
      5       1.1571      1.00000
      6       2.1998      1.01039
      7       3.4017     -0.00000
      8       4.8930     -0.00000
      9       5.3585     -0.00000
     10       7.3171     -0.00000
     11       7.6768     -0.00000
     12       9.2520      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9033      1.00000
      2      -6.7331      1.00000
      3      -4.6696      1.00000
      4      -2.0864      1.00000
      5       1.1571      1.00000
      6       2.1998      1.01039
      7       3.4017     -0.00000
      8       4.8930     -0.00000
      9       5.3585     -0.00000
     10       7.3171     -0.00000
     11       7.6768     -0.00000
     12       9.2521      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9033      1.00000
      2      -6.7331      1.00000
      3      -4.6696      1.00000
      4      -2.0864      1.00000
      5       1.1571      1.00000
      6       2.1998      1.01039
      7       3.4017     -0.00000
      8       4.8930     -0.00000
      9       5.3585     -0.00000
     10       7.3171     -0.00000
     11       7.6768     -0.00000
     12       9.2524      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7220      1.00000
      2      -3.7022      1.00000
      3      -2.5513      1.00000
      4      -2.5385      1.00000
      5      -0.7737      1.00000
      6       0.0825      1.00000
      7       2.1837      1.00809
      8       2.4036      1.01078
      9       5.1995     -0.00000
     10       5.5728     -0.00000
     11       8.1762      0.00000
     12       8.8227      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7220      1.00000
      2      -3.7022      1.00000
      3      -2.5513      1.00000
      4      -2.5385      1.00000
      5      -0.7737      1.00000
      6       0.0825      1.00000
      7       2.1837      1.00809
      8       2.4036      1.01077
      9       5.1995     -0.00000
     10       5.5728     -0.00000
     11       8.1762      0.00000
     12       8.8227      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7220      1.00000
      2      -3.7022      1.00000
      3      -2.5513      1.00000
      4      -2.5385      1.00000
      5      -0.7737      1.00000
      6       0.0825      1.00000
      7       2.1837      1.00809
      8       2.4036      1.01078
      9       5.1995     -0.00000
     10       5.5728     -0.00000
     11       8.1762      0.00000
     12       8.8227      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7403      1.00000
      2      -7.5756      1.00000
      3      -5.5216      1.00000
      4      -2.9204      1.00000
      5       0.4490      1.00000
      6       3.8171     -0.00000
      7       5.8003     -0.00000
      8       6.2742     -0.00000
      9       6.8455     -0.00000
     10       7.1367     -0.00000
     11       7.2436     -0.00000
     12       8.6588      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7403      1.00000
      2      -7.5756      1.00000
      3      -5.5216      1.00000
      4      -2.9204      1.00000
      5       0.4490      1.00000
      6       3.8171     -0.00000
      7       5.8003     -0.00000
      8       6.2742     -0.00000
      9       6.8455     -0.00000
     10       7.1367     -0.00000
     11       7.2436     -0.00000
     12       8.6588      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7403      1.00000
      2      -7.5756      1.00000
      3      -5.5216      1.00000
      4      -2.9204      1.00000
      5       0.4490      1.00000
      6       3.8171     -0.00000
      7       5.8003     -0.00000
      8       6.2742     -0.00000
      9       6.8455     -0.00000
     10       7.1367     -0.00000
     11       7.2436     -0.00000
     12       8.6588      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3775      1.00000
      2      -4.2039      1.00000
      3      -2.1355      1.00000
      4      -0.4467      1.00000
      5       0.2780      1.00000
      6       1.1775      1.00000
      7       2.9809     -0.00827
      8       3.7706     -0.00000
      9       4.5284     -0.00000
     10       5.3104     -0.00000
     11       6.0500     -0.00000
     12       7.2675     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3775      1.00000
      2      -4.2039      1.00000
      3      -2.1355      1.00000
      4      -0.4467      1.00000
      5       0.2780      1.00000
      6       1.1775      1.00000
      7       2.9809     -0.00827
      8       3.7706     -0.00000
      9       4.5284     -0.00000
     10       5.3104     -0.00000
     11       6.0500     -0.00000
     12       7.2675     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3775      1.00000
      2      -4.2039      1.00000
      3      -2.1355      1.00000
      4      -0.4467      1.00000
      5       0.2780      1.00000
      6       1.1775      1.00000
      7       2.9809     -0.00827
      8       3.7706     -0.00000
      9       4.5284     -0.00000
     10       5.3104     -0.00000
     11       6.0500     -0.00000
     12       7.2675     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3775      1.00000
      2      -4.2039      1.00000
      3      -2.1355      1.00000
      4      -0.4467      1.00000
      5       0.2780      1.00000
      6       1.1775      1.00000
      7       2.9809     -0.00827
      8       3.7706     -0.00000
      9       4.5284     -0.00000
     10       5.3104     -0.00000
     11       6.0500     -0.00000
     12       7.2675     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3775      1.00000
      2      -4.2039      1.00000
      3      -2.1355      1.00000
      4      -0.4467      1.00000
      5       0.2780      1.00000
      6       1.1775      1.00000
      7       2.9809     -0.00827
      8       3.7706     -0.00000
      9       4.5284     -0.00000
     10       5.3104     -0.00000
     11       6.0500     -0.00000
     12       7.2675     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3775      1.00000
      2      -4.2039      1.00000
      3      -2.1355      1.00000
      4      -0.4467      1.00000
      5       0.2780      1.00000
      6       1.1775      1.00000
      7       2.9809     -0.00827
      8       3.7706     -0.00000
      9       4.5284     -0.00000
     10       5.3104     -0.00000
     11       6.0500     -0.00000
     12       7.2675     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1944      1.00000
      2      -1.1422      1.00000
      3      -1.1419      1.00000
      4      -0.1249      1.00000
      5      -0.1114      1.00000
      6      -0.0327      1.00000
      7       1.6961      1.00000
      8       1.7055      1.00000
      9       3.1790     -0.00010
     10       4.7558     -0.00000
     11       5.0002     -0.00000
     12       5.0013     -0.00000
 Fermi energy:         2.5829859488

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1572      1.00000
      2      -9.9905      1.00000
      3      -7.9536      1.00000
      4      -5.2747      1.00000
      5      -1.8775      1.00000
      6       2.1002      1.00169
      7       4.5255     -0.00000
      8       6.5348     -0.00000
      9       6.7304     -0.00000
     10      10.7981      0.00000
     11      10.9057      0.00000
     12      15.7231      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3239      1.00000
      2      -9.1553      1.00000
      3      -7.1107      1.00000
      4      -4.4265      1.00000
      5      -1.0501      1.00000
      6       2.8655     -0.03130
      7       5.2165     -0.00000
      8       7.1977     -0.00000
      9       7.3707     -0.00000
     10       9.2569      0.00000
     11      10.0613      0.00000
     12      11.3986      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3239      1.00000
      2      -9.1553      1.00000
      3      -7.1107      1.00000
      4      -4.4265      1.00000
      5      -1.0501      1.00000
      6       2.8655     -0.03130
      7       5.2165     -0.00000
      8       7.1977     -0.00000
      9       7.3707     -0.00000
     10       9.2569      0.00000
     11      10.0613      0.00000
     12      11.3986      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3239      1.00000
      2      -9.1553      1.00000
      3      -7.1107      1.00000
      4      -4.4265      1.00000
      5      -1.0501      1.00000
      6       2.8655     -0.03130
      7       5.2165     -0.00000
      8       7.1977     -0.00000
      9       7.3707     -0.00000
     10       9.2569      0.00000
     11      10.0613      0.00000
     12      11.3986      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8199      1.00000
      2      -6.6415      1.00000
      3      -4.5703      1.00000
      4      -1.9064      1.00000
      5       1.2599      1.00000
      6       2.3017      1.03155
      7       3.4732     -0.00000
      8       5.2067     -0.00000
      9       5.4298     -0.00000
     10       7.3559     -0.00000
     11       7.7858     -0.00000
     12       9.2778      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8199      1.00000
      2      -6.6415      1.00000
      3      -4.5703      1.00000
      4      -1.9064      1.00000
      5       1.2599      1.00000
      6       2.3017      1.03155
      7       3.4732     -0.00000
      8       5.2067     -0.00000
      9       5.4298     -0.00000
     10       7.3559     -0.00000
     11       7.7858     -0.00000
     12       9.2776      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8199      1.00000
      2      -6.6415      1.00000
      3      -4.5703      1.00000
      4      -1.9064      1.00000
      5       1.2599      1.00000
      6       2.3017      1.03155
      7       3.4732     -0.00000
      8       5.2067     -0.00000
      9       5.4298     -0.00000
     10       7.3559     -0.00000
     11       7.7858     -0.00000
     12       9.2777      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6619      1.00000
      2      -3.6169      1.00000
      3      -2.4866      1.00000
      4      -2.4442      1.00000
      5      -0.6963      1.00000
      6       0.1534      1.00000
      7       2.2841      1.02791
      8       2.6440      0.25477
      9       5.2851     -0.00000
     10       5.6733     -0.00000
     11       8.3614      0.00000
     12       9.0149      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6619      1.00000
      2      -3.6169      1.00000
      3      -2.4866      1.00000
      4      -2.4442      1.00000
      5      -0.6963      1.00000
      6       0.1534      1.00000
      7       2.2841      1.02791
      8       2.6440      0.25478
      9       5.2851     -0.00000
     10       5.6733     -0.00000
     11       8.3614      0.00000
     12       9.0149      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6619      1.00000
      2      -3.6169      1.00000
      3      -2.4866      1.00000
      4      -2.4442      1.00000
      5      -0.6963      1.00000
      6       0.1534      1.00000
      7       2.2841      1.02791
      8       2.6440      0.25477
      9       5.2851     -0.00000
     10       5.6733     -0.00000
     11       8.3614      0.00000
     12       9.0149      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6546      1.00000
      2      -7.4813      1.00000
      3      -5.4180      1.00000
      4      -2.7357      1.00000
      5       0.5921      1.00000
      6       4.2119     -0.00000
      7       5.8680     -0.00000
      8       6.3354     -0.00000
      9       6.8840     -0.00000
     10       7.1898     -0.00000
     11       7.3070     -0.00000
     12       8.6835      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6546      1.00000
      2      -7.4813      1.00000
      3      -5.4180      1.00000
      4      -2.7357      1.00000
      5       0.5921      1.00000
      6       4.2119     -0.00000
      7       5.8680     -0.00000
      8       6.3354     -0.00000
      9       6.8840     -0.00000
     10       7.1898     -0.00000
     11       7.3070     -0.00000
     12       8.6835      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6546      1.00000
      2      -7.4813      1.00000
      3      -5.4180      1.00000
      4      -2.7357      1.00000
      5       0.5921      1.00000
      6       4.2119     -0.00000
      7       5.8680     -0.00000
      8       6.3354     -0.00000
      9       6.8840     -0.00000
     10       7.1898     -0.00000
     11       7.3070     -0.00000
     12       8.6835      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3010      1.00000
      2      -4.1223      1.00000
      3      -2.0502      1.00000
      4      -0.3639      1.00000
      5       0.3607      1.00000
      6       1.2942      1.00000
      7       3.0459     -0.00255
      8       3.8534     -0.00000
      9       4.6275     -0.00000
     10       5.3927     -0.00000
     11       6.1504     -0.00000
     12       7.4701     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3010      1.00000
      2      -4.1223      1.00000
      3      -2.0502      1.00000
      4      -0.3639      1.00000
      5       0.3607      1.00000
      6       1.2942      1.00000
      7       3.0458     -0.00255
      8       3.8534     -0.00000
      9       4.6275     -0.00000
     10       5.3927     -0.00000
     11       6.1504     -0.00000
     12       7.4702     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3010      1.00000
      2      -4.1223      1.00000
      3      -2.0502      1.00000
      4      -0.3639      1.00000
      5       0.3607      1.00000
      6       1.2942      1.00000
      7       3.0459     -0.00255
      8       3.8534     -0.00000
      9       4.6275     -0.00000
     10       5.3927     -0.00000
     11       6.1504     -0.00000
     12       7.4702     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3010      1.00000
      2      -4.1223      1.00000
      3      -2.0502      1.00000
      4      -0.3639      1.00000
      5       0.3607      1.00000
      6       1.2942      1.00000
      7       3.0459     -0.00255
      8       3.8534     -0.00000
      9       4.6275     -0.00000
     10       5.3927     -0.00000
     11       6.1504     -0.00000
     12       7.4702     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3010      1.00000
      2      -4.1223      1.00000
      3      -2.0502      1.00000
      4      -0.3639      1.00000
      5       0.3607      1.00000
      6       1.2942      1.00000
      7       3.0459     -0.00255
      8       3.8534     -0.00000
      9       4.6275     -0.00000
     10       5.3927     -0.00000
     11       6.1504     -0.00000
     12       7.4702     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3010      1.00000
      2      -4.1223      1.00000
      3      -2.0502      1.00000
      4      -0.3639      1.00000
      5       0.3607      1.00000
      6       1.2942      1.00000
      7       3.0458     -0.00255
      8       3.8534     -0.00000
      9       4.6275     -0.00000
     10       5.3927     -0.00000
     11       6.1504     -0.00000
     12       7.4704     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1492      1.00000
      2      -1.0617      1.00000
      3      -1.0613      1.00000
      4      -0.0403      1.00000
      5      -0.0283      1.00000
      6       0.0088      1.00000
      7       1.7452      1.00000
      8       1.7549      1.00000
      9       3.2571     -0.00001
     10       4.8562     -0.00000
     11       5.1311     -0.00000
     12       5.1321     -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
  8.089  13.810   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.810  23.570   0.000  -0.003   0.000   0.000  -0.008   0.000
  0.000   0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879   0.000  -0.000   5.470   0.000
  0.000   0.000   0.000   0.000   1.878   0.000   0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.008  -0.000   5.470   0.000  -0.000  15.782   0.000
  0.000   0.000   0.000   0.000   5.467   0.000   0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.088  13.808   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.808  23.567   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.773  -0.000   0.000
 -0.005  -0.009  -0.000   5.469  -0.000  -0.000  15.780  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.773
 total augmentation occupancy for first ion, spin component:           1
115.846 -61.872  -0.000  -0.284  -0.000   0.000   0.010   0.000
-61.872  33.046   0.000   0.142  -0.000  -0.000  -0.004  -0.000
 -0.000   0.000   2.065   0.000  -0.000  -0.320  -0.000   0.000
 -0.284   0.142   0.000   1.660  -0.000  -0.000  -0.254   0.000
 -0.000  -0.000  -0.000  -0.000   2.065   0.000   0.000  -0.320
  0.000  -0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
  0.010  -0.004  -0.000  -0.254   0.000   0.000   0.039  -0.000
  0.000  -0.000   0.000   0.000  -0.320  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.048   0.020  -0.000   0.140   0.000   0.000  -0.021  -0.000
  0.020  -0.008   0.000  -0.074  -0.000  -0.000   0.011   0.000
 -0.000   0.000   0.016  -0.000   0.000  -0.003   0.000  -0.000
  0.140  -0.074  -0.000   0.165  -0.000   0.000  -0.024   0.000
  0.000  -0.000   0.000  -0.000   0.016  -0.000   0.000  -0.003
  0.000  -0.000  -0.003   0.000  -0.000   0.000  -0.000   0.000
 -0.021   0.011   0.000  -0.024   0.000  -0.000   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.003   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.8604: real time     17.9850
    FORNL :  cpu time      0.3052: real time      0.3095
    FORCOR:  cpu time      1.8783: real time      1.8887
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.151E-06 -.840E-06 0.152E+03   0.417E-13 0.301E-13 -.151E+03   0.322E-06 0.713E-06 -.814E+00
   -.115E-05 0.586E-06 0.487E+02   -.120E-12 -.748E-13 -.498E+02   0.112E-05 -.427E-06 0.106E+01
   -.479E-06 0.816E-06 -.489E+02   0.119E-12 0.724E-13 0.499E+02   0.578E-06 -.106E-05 -.104E+01
   0.535E-06 -.362E-06 -.152E+03   -.401E-13 -.229E-13 0.151E+03   -.405E-06 0.206E-06 0.782E+00
 -----------------------------------------------------------------------------------------------
   -.176E-05 -.202E-08 0.240E-01   0.721E-15 0.484E-14 0.000E+00   0.162E-05 -.569E-06 -.455E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000     -0.035457
      1.42873      0.82488      2.36033        -0.000000      0.000000      0.008392
      2.85746      1.64976      4.77345         0.000000      0.000000      0.015825
      0.00000      0.00000      7.14044        -0.000000     -0.000000      0.011240
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001      0.019284


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08972115 eV

  energy  without entropy=      -11.09777444  energy(sigma->0) =      -11.09240558
 
 d Force = 0.1171505E-04[ 0.106E-04, 0.128E-04]  d Energy = 0.1175252E-04-0.375E-07
 d Force = 0.8916790E-01[ 0.892E-01, 0.892E-01]  d Ewald  = 0.8916790E-01-0.855E-11


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


    POTLOK:  cpu time      1.8665: real time      1.8770


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.216E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.1805
 eigenvalue spectrum of G is  0.1805


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


    WAVPRE:  cpu time      0.0053: real time      0.1078
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0161: real time      0.0162
    POTLOK:  cpu time      1.8682: real time      1.8794
    EDDIAG:  cpu time     21.6745: real time     21.8463
    CHARGE:  cpu time      0.0888: real time      0.0897
 writing wavefunctions
     LOOP+:  cpu time    256.9315: real time    259.1358


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


    POTLOK:  cpu time      0.6447: real time      0.6500
    SETDIJ:  cpu time      1.2254: real time      1.2311
    TRIAL :  cpu time     21.7462: real time     21.9207
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0885: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.7077: real time     23.8953

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5969403E-03  (-0.1895028E-02)
 number of electron      12.0000000 magnetization       0.2322852
 augmentation part       -0.0035059 magnetization       0.0002360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.84114423
  -Hartree energ DENC   =      -483.28572522
  -exchange      EXHF   =        26.34934591
  -V(xc)+E(xc)   XCENC  =       -66.95823349
  PAW double counting   =     83203.95237494   -83123.18438552
  entropy T*S    EENTRO =         0.00806263
  eigenvalues    EBANDS =       -34.72113402
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08912137 eV

  energy without entropy =      -11.09718400  energy(sigma->0) =      -11.09180891
  exchange ACFDT corr.  =         0.00325003  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6482
    SETDIJ:  cpu time      1.2282: real time      1.2338
    TRIAL :  cpu time     21.7248: real time     21.8970
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0889: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.6869: real time     23.8705

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4162528E-03  (-0.5858723E-04)
 number of electron      12.0000000 magnetization       0.2322721
 augmentation part       -0.0035056 magnetization       0.0002359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.84114423
  -Hartree energ DENC   =      -483.25342678
  -exchange      EXHF   =        26.34915073
  -V(xc)+E(xc)   XCENC  =       -66.95830020
  PAW double counting   =     83203.64266484   -83122.87465158
  entropy T*S    EENTRO =         0.00806327
  eigenvalues    EBANDS =       -34.75361463
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08953762 eV

  energy without entropy =      -11.09760090  energy(sigma->0) =      -11.09222538
  exchange ACFDT corr.  =         0.00325100  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6441: real time      0.6493
    SETDIJ:  cpu time      1.2336: real time      1.2387
    TRIAL :  cpu time     21.7241: real time     21.8980
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0887: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time     23.6924: real time     23.8775

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5254369E-04  (-0.4828959E-03)
 number of electron      12.0000000 magnetization       0.2322770
 augmentation part       -0.0035055 magnetization       0.0002357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.84114423
  -Hartree energ DENC   =      -483.22901294
  -exchange      EXHF   =        26.34899741
  -V(xc)+E(xc)   XCENC  =       -66.95835451
  PAW double counting   =     83203.64359752   -83122.87557635
  entropy T*S    EENTRO =         0.00806159
  eigenvalues    EBANDS =       -34.77788196
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08959017 eV

  energy without entropy =      -11.09765175  energy(sigma->0) =      -11.09227736
  exchange ACFDT corr.  =         0.00325075  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6482
    SETDIJ:  cpu time      1.2271: real time      1.2328
    TRIAL :  cpu time     21.7527: real time     21.9259
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0895: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.7141: real time     23.8987

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8690899E-04  (-0.3095800E-04)
 number of electron      12.0000000 magnetization       0.2322844
 augmentation part       -0.0035055 magnetization       0.0002356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.84114423
  -Hartree energ DENC   =      -483.22643288
  -exchange      EXHF   =        26.34894966
  -V(xc)+E(xc)   XCENC  =       -66.95837293
  PAW double counting   =     83204.01480819   -83123.24679746
  entropy T*S    EENTRO =         0.00806058
  eigenvalues    EBANDS =       -34.78047061
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08967708 eV

  energy without entropy =      -11.09773765  energy(sigma->0) =      -11.09236393
  exchange ACFDT corr.  =         0.00325001  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6482
    SETDIJ:  cpu time      1.2307: real time      1.2358
    TRIAL :  cpu time     21.7195: real time     21.8921
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0899: real time      0.0908
    --------------------------------------------
      LOOP:  cpu time     23.6844: real time     23.8683

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2691803E-04  (-0.1211816E-03)
 number of electron      12.0000000 magnetization       0.2322886
 augmentation part       -0.0035057 magnetization       0.0002355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.84114423
  -Hartree energ DENC   =      -483.23591870
  -exchange      EXHF   =        26.34896882
  -V(xc)+E(xc)   XCENC  =       -66.95836854
  PAW double counting   =     83204.56751446   -83123.79949986
  entropy T*S    EENTRO =         0.00806047
  eigenvalues    EBANDS =       -34.77103813
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08970399 eV

  energy without entropy =      -11.09776447  energy(sigma->0) =      -11.09239082
  exchange ACFDT corr.  =         0.00324973  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6484
    SETDIJ:  cpu time      1.2226: real time      1.2280
    TRIAL :  cpu time     21.7348: real time     21.9095
    CORREC:  cpu time      0.0009: real time      0.0012
    CHARGE:  cpu time      0.0892: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.6911: real time     23.8777

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1708741E-04  (-0.1252166E-04)
 number of electron      12.0000000 magnetization       0.2322909
 augmentation part       -0.0035057 magnetization       0.0002354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.84114423
  -Hartree energ DENC   =      -483.24360913
  -exchange      EXHF   =        26.34900076
  -V(xc)+E(xc)   XCENC  =       -66.95835909
  PAW double counting   =     83205.18204563   -83124.41403607
  entropy T*S    EENTRO =         0.00806040
  eigenvalues    EBANDS =       -34.76340103
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08972108 eV

  energy without entropy =      -11.09778148  energy(sigma->0) =      -11.09240788
  exchange ACFDT corr.  =         0.00324979  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6485
    SETDIJ:  cpu time      1.2289: real time      1.2345
    TRIAL :  cpu time     21.7313: real time     21.9034
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0897: real time      0.0906
    --------------------------------------------
      LOOP:  cpu time     23.6950: real time     23.8784

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1043732E-04  (-0.3076952E-04)
 number of electron      12.0000000 magnetization       0.2322914
 augmentation part       -0.0035055 magnetization       0.0002353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.84114423
  -Hartree energ DENC   =      -483.24453913
  -exchange      EXHF   =        26.34902121
  -V(xc)+E(xc)   XCENC  =       -66.95835289
  PAW double counting   =     83205.86074263   -83125.09274570
  entropy T*S    EENTRO =         0.00806044
  eigenvalues    EBANDS =       -34.76249542
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08973152 eV

  energy without entropy =      -11.09779195  energy(sigma->0) =      -11.09241833
  exchange ACFDT corr.  =         0.00324979  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6484
    SETDIJ:  cpu time      1.2228: real time      1.2283
    TRIAL :  cpu time     21.7400: real time     21.9141
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.6237: real time     21.7953
    CHARGE:  cpu time      0.0887: real time      0.0896
    --------------------------------------------
      LOOP:  cpu time     45.3200: real time     45.6773

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3303765E-05  (-0.4237601E-05)
 number of electron      12.0000000 magnetization       0.2322909
 augmentation part       -0.0035053 magnetization       0.0002353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.84114423
  -Hartree energ DENC   =      -483.24163907
  -exchange      EXHF   =        26.34902196
  -V(xc)+E(xc)   XCENC  =       -66.95835210
  PAW double counting   =     83206.47177510   -83125.70377114
  entropy T*S    EENTRO =         0.00806075
  eigenvalues    EBANDS =       -34.76541056
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08973482 eV

  energy without entropy =      -11.09779557  energy(sigma->0) =      -11.09242174
  exchange ACFDT corr.  =         0.00324978  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1116


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5642       2 -70.3204       3 -70.3375       4 -70.6019
 
 
 
 E-fermi :   2.5827     XC(G=0):  -4.8074     alpha+bet : -8.1680

 Fermi energy:         2.5826515058

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2503      1.00000
      2     -10.0976      1.00000
      3      -8.0830      1.00000
      4      -5.5050      1.00000
      5      -2.1120      1.00000
      6       1.4126      1.00000
      7       4.4150     -0.00000
      8       6.4652     -0.00000
      9       6.5911     -0.00000
     10      10.6934      0.00000
     11      10.8272      0.00000
     12      15.6797      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4140      1.00000
      2      -9.2576      1.00000
      3      -7.2302      1.00000
      4      -4.6397      1.00000
      5      -1.2509      1.00000
      6       2.2780      1.02661
      7       5.1269     -0.00000
      8       7.1421     -0.00000
      9       7.2530     -0.00000
     10       9.2058      0.00000
     11      10.0083      0.00000
     12      11.3193      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4140      1.00000
      2      -9.2576      1.00000
      3      -7.2302      1.00000
      4      -4.6397      1.00000
      5      -1.2509      1.00000
      6       2.2780      1.02661
      7       5.1269     -0.00000
      8       7.1421     -0.00000
      9       7.2530     -0.00000
     10       9.2058      0.00000
     11      10.0083      0.00000
     12      11.3193      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4140      1.00000
      2      -9.2576      1.00000
      3      -7.2302      1.00000
      4      -4.6397      1.00000
      5      -1.2509      1.00000
      6       2.2780      1.02661
      7       5.1269     -0.00000
      8       7.1421     -0.00000
      9       7.2530     -0.00000
     10       9.2058      0.00000
     11      10.0083      0.00000
     12      11.3193      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.9023      1.00000
      2      -6.7328      1.00000
      3      -4.6693      1.00000
      4      -2.0866      1.00000
      5       1.1573      1.00000
      6       2.2006      1.01055
      7       3.4019     -0.00000
      8       4.8925     -0.00000
      9       5.3588     -0.00000
     10       7.3167     -0.00000
     11       7.6766     -0.00000
     12       9.2519      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9023      1.00000
      2      -6.7328      1.00000
      3      -4.6693      1.00000
      4      -2.0866      1.00000
      5       1.1573      1.00000
      6       2.2006      1.01055
      7       3.4019     -0.00000
      8       4.8925     -0.00000
      9       5.3588     -0.00000
     10       7.3167     -0.00000
     11       7.6766     -0.00000
     12       9.2519      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9023      1.00000
      2      -6.7328      1.00000
      3      -4.6693      1.00000
      4      -2.0866      1.00000
      5       1.1573      1.00000
      6       2.2006      1.01055
      7       3.4019     -0.00000
      8       4.8925     -0.00000
      9       5.3588     -0.00000
     10       7.3167     -0.00000
     11       7.6766     -0.00000
     12       9.2521      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7209      1.00000
      2      -3.7011      1.00000
      3      -2.5503      1.00000
      4      -2.5389      1.00000
      5      -0.7734      1.00000
      6       0.0827      1.00000
      7       2.1835      1.00810
      8       2.4034      1.01075
      9       5.1996     -0.00000
     10       5.5728     -0.00000
     11       8.1757      0.00000
     12       8.8225      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7209      1.00000
      2      -3.7011      1.00000
      3      -2.5503      1.00000
      4      -2.5389      1.00000
      5      -0.7734      1.00000
      6       0.0827      1.00000
      7       2.1835      1.00810
      8       2.4034      1.01075
      9       5.1996     -0.00000
     10       5.5728     -0.00000
     11       8.1757      0.00000
     12       8.8225      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7209      1.00000
      2      -3.7011      1.00000
      3      -2.5503      1.00000
      4      -2.5389      1.00000
      5      -0.7734      1.00000
      6       0.0827      1.00000
      7       2.1835      1.00810
      8       2.4034      1.01075
      9       5.1996     -0.00000
     10       5.5728     -0.00000
     11       8.1757      0.00000
     12       8.8225      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7393      1.00000
      2      -7.5753      1.00000
      3      -5.5213      1.00000
      4      -2.9206      1.00000
      5       0.4491      1.00000
      6       3.8167     -0.00000
      7       5.8010     -0.00000
      8       6.2751     -0.00000
      9       6.8455     -0.00000
     10       7.1374     -0.00000
     11       7.2434     -0.00000
     12       8.6574      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7393      1.00000
      2      -7.5753      1.00000
      3      -5.5213      1.00000
      4      -2.9206      1.00000
      5       0.4491      1.00000
      6       3.8167     -0.00000
      7       5.8010     -0.00000
      8       6.2751     -0.00000
      9       6.8455     -0.00000
     10       7.1374     -0.00000
     11       7.2434     -0.00000
     12       8.6574      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7393      1.00000
      2      -7.5753      1.00000
      3      -5.5213      1.00000
      4      -2.9206      1.00000
      5       0.4491      1.00000
      6       3.8167     -0.00000
      7       5.8010     -0.00000
      8       6.2751     -0.00000
      9       6.8455     -0.00000
     10       7.1374     -0.00000
     11       7.2434     -0.00000
     12       8.6574      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3764      1.00000
      2      -4.2036      1.00000
      3      -2.1352      1.00000
      4      -0.4457      1.00000
      5       0.2781      1.00000
      6       1.1776      1.00000
      7       2.9812     -0.00818
      8       3.7708     -0.00000
      9       4.5291     -0.00000
     10       5.3105     -0.00000
     11       6.0500     -0.00000
     12       7.2669     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3764      1.00000
      2      -4.2036      1.00000
      3      -2.1352      1.00000
      4      -0.4457      1.00000
      5       0.2781      1.00000
      6       1.1776      1.00000
      7       2.9812     -0.00818
      8       3.7708     -0.00000
      9       4.5291     -0.00000
     10       5.3105     -0.00000
     11       6.0500     -0.00000
     12       7.2669     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3764      1.00000
      2      -4.2036      1.00000
      3      -2.1352      1.00000
      4      -0.4457      1.00000
      5       0.2781      1.00000
      6       1.1776      1.00000
      7       2.9812     -0.00818
      8       3.7708     -0.00000
      9       4.5291     -0.00000
     10       5.3105     -0.00000
     11       6.0500     -0.00000
     12       7.2669     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3764      1.00000
      2      -4.2036      1.00000
      3      -2.1352      1.00000
      4      -0.4457      1.00000
      5       0.2781      1.00000
      6       1.1776      1.00000
      7       2.9812     -0.00818
      8       3.7708     -0.00000
      9       4.5291     -0.00000
     10       5.3105     -0.00000
     11       6.0500     -0.00000
     12       7.2669     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3764      1.00000
      2      -4.2036      1.00000
      3      -2.1352      1.00000
      4      -0.4457      1.00000
      5       0.2781      1.00000
      6       1.1776      1.00000
      7       2.9812     -0.00818
      8       3.7708     -0.00000
      9       4.5291     -0.00000
     10       5.3105     -0.00000
     11       6.0500     -0.00000
     12       7.2669     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3764      1.00000
      2      -4.2036      1.00000
      3      -2.1352      1.00000
      4      -0.4457      1.00000
      5       0.2781      1.00000
      6       1.1776      1.00000
      7       2.9812     -0.00818
      8       3.7708     -0.00000
      9       4.5291     -0.00000
     10       5.3105     -0.00000
     11       6.0500     -0.00000
     12       7.2669     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1933      1.00000
      2      -1.1417      1.00000
      3      -1.1402      1.00000
      4      -0.1198      1.00000
      5      -0.1159      1.00000
      6      -0.0324      1.00000
      7       1.6924      1.00000
      8       1.7097      1.00000
      9       3.1791     -0.00010
     10       4.7557     -0.00000
     11       4.9954     -0.00000
     12       5.0055     -0.00000
 Fermi energy:         2.5826515058

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1561      1.00000
      2      -9.9901      1.00000
      3      -7.9533      1.00000
      4      -5.2748      1.00000
      5      -1.8773      1.00000
      6       2.0996      1.00168
      7       4.5251     -0.00000
      8       6.5346     -0.00000
      9       6.7300     -0.00000
     10      10.7978      0.00000
     11      10.9055      0.00000
     12      15.7255      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3228      1.00000
      2      -9.1550      1.00000
      3      -7.1104      1.00000
      4      -4.4266      1.00000
      5      -1.0500      1.00000
      6       2.8650     -0.03133
      7       5.2162     -0.00000
      8       7.1975     -0.00000
      9       7.3704     -0.00000
     10       9.2579      0.00000
     11      10.0615      0.00000
     12      11.3984      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3228      1.00000
      2      -9.1550      1.00000
      3      -7.1104      1.00000
      4      -4.4266      1.00000
      5      -1.0500      1.00000
      6       2.8650     -0.03133
      7       5.2162     -0.00000
      8       7.1975     -0.00000
      9       7.3704     -0.00000
     10       9.2579      0.00000
     11      10.0615      0.00000
     12      11.3984      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3228      1.00000
      2      -9.1550      1.00000
      3      -7.1104      1.00000
      4      -4.4266      1.00000
      5      -1.0500      1.00000
      6       2.8650     -0.03133
      7       5.2162     -0.00000
      8       7.1975     -0.00000
      9       7.3704     -0.00000
     10       9.2579      0.00000
     11      10.0615      0.00000
     12      11.3984      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8187      1.00000
      2      -6.6411      1.00000
      3      -4.5700      1.00000
      4      -1.9065      1.00000
      5       1.2603      1.00000
      6       2.3026      1.03174
      7       3.4734     -0.00000
      8       5.2062     -0.00000
      9       5.4300     -0.00000
     10       7.3556     -0.00000
     11       7.7857     -0.00000
     12       9.2776      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8187      1.00000
      2      -6.6411      1.00000
      3      -4.5700      1.00000
      4      -1.9065      1.00000
      5       1.2603      1.00000
      6       2.3026      1.03174
      7       3.4734     -0.00000
      8       5.2062     -0.00000
      9       5.4300     -0.00000
     10       7.3556     -0.00000
     11       7.7857     -0.00000
     12       9.2774      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8187      1.00000
      2      -6.6411      1.00000
      3      -4.5700      1.00000
      4      -1.9065      1.00000
      5       1.2603      1.00000
      6       2.3026      1.03174
      7       3.4734     -0.00000
      8       5.2062     -0.00000
      9       5.4300     -0.00000
     10       7.3556     -0.00000
     11       7.7857     -0.00000
     12       9.2775      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6608      1.00000
      2      -3.6158      1.00000
      3      -2.4862      1.00000
      4      -2.4440      1.00000
      5      -0.6959      1.00000
      6       0.1536      1.00000
      7       2.2839      1.02794
      8       2.6440      0.25365
      9       5.2852     -0.00000
     10       5.6735     -0.00000
     11       8.3608      0.00000
     12       9.0147      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6608      1.00000
      2      -3.6158      1.00000
      3      -2.4862      1.00000
      4      -2.4440      1.00000
      5      -0.6959      1.00000
      6       0.1536      1.00000
      7       2.2839      1.02794
      8       2.6440      0.25366
      9       5.2852     -0.00000
     10       5.6735     -0.00000
     11       8.3608      0.00000
     12       9.0147      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6608      1.00000
      2      -3.6158      1.00000
      3      -2.4862      1.00000
      4      -2.4440      1.00000
      5      -0.6959      1.00000
      6       0.1536      1.00000
      7       2.2839      1.02794
      8       2.6440      0.25365
      9       5.2852     -0.00000
     10       5.6735     -0.00000
     11       8.3608      0.00000
     12       9.0147      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6534      1.00000
      2      -7.4809      1.00000
      3      -5.4176      1.00000
      4      -2.7358      1.00000
      5       0.5922      1.00000
      6       4.2116     -0.00000
      7       5.8687     -0.00000
      8       6.3363     -0.00000
      9       6.8839     -0.00000
     10       7.1904     -0.00000
     11       7.3069     -0.00000
     12       8.6817      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6534      1.00000
      2      -7.4809      1.00000
      3      -5.4176      1.00000
      4      -2.7358      1.00000
      5       0.5922      1.00000
      6       4.2116     -0.00000
      7       5.8687     -0.00000
      8       6.3363     -0.00000
      9       6.8839     -0.00000
     10       7.1904     -0.00000
     11       7.3069     -0.00000
     12       8.6817      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6534      1.00000
      2      -7.4809      1.00000
      3      -5.4176      1.00000
      4      -2.7358      1.00000
      5       0.5922      1.00000
      6       4.2116     -0.00000
      7       5.8687     -0.00000
      8       6.3363     -0.00000
      9       6.8839     -0.00000
     10       7.1904     -0.00000
     11       7.3069     -0.00000
     12       8.6817      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2999      1.00000
      2      -4.1219      1.00000
      3      -2.0499      1.00000
      4      -0.3628      1.00000
      5       0.3608      1.00000
      6       1.2944      1.00000
      7       3.0461     -0.00251
      8       3.8537     -0.00000
      9       4.6283     -0.00000
     10       5.3928     -0.00000
     11       6.1505     -0.00000
     12       7.4694     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2999      1.00000
      2      -4.1219      1.00000
      3      -2.0499      1.00000
      4      -0.3628      1.00000
      5       0.3608      1.00000
      6       1.2944      1.00000
      7       3.0461     -0.00251
      8       3.8537     -0.00000
      9       4.6283     -0.00000
     10       5.3928     -0.00000
     11       6.1505     -0.00000
     12       7.4694     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2999      1.00000
      2      -4.1219      1.00000
      3      -2.0499      1.00000
      4      -0.3628      1.00000
      5       0.3608      1.00000
      6       1.2944      1.00000
      7       3.0461     -0.00251
      8       3.8537     -0.00000
      9       4.6283     -0.00000
     10       5.3928     -0.00000
     11       6.1505     -0.00000
     12       7.4694     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2999      1.00000
      2      -4.1219      1.00000
      3      -2.0499      1.00000
      4      -0.3628      1.00000
      5       0.3608      1.00000
      6       1.2944      1.00000
      7       3.0461     -0.00251
      8       3.8537     -0.00000
      9       4.6283     -0.00000
     10       5.3928     -0.00000
     11       6.1505     -0.00000
     12       7.4694     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2999      1.00000
      2      -4.1219      1.00000
      3      -2.0499      1.00000
      4      -0.3628      1.00000
      5       0.3608      1.00000
      6       1.2944      1.00000
      7       3.0461     -0.00251
      8       3.8537     -0.00000
      9       4.6283     -0.00000
     10       5.3928     -0.00000
     11       6.1505     -0.00000
     12       7.4694     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2999      1.00000
      2      -4.1219      1.00000
      3      -2.0499      1.00000
      4      -0.3628      1.00000
      5       0.3608      1.00000
      6       1.2944      1.00000
      7       3.0461     -0.00251
      8       3.8537     -0.00000
      9       4.6283     -0.00000
     10       5.3928     -0.00000
     11       6.1505     -0.00000
     12       7.4696     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1481      1.00000
      2      -1.0608      1.00000
      3      -1.0599      1.00000
      4      -0.0360      1.00000
      5      -0.0319      1.00000
      6       0.0091      1.00000
      7       1.7425      1.00000
      8       1.7583      1.00000
      9       3.2572     -0.00001
     10       4.8561     -0.00000
     11       5.1257     -0.00000
     12       5.1371     -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
  8.088  13.808  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000
 13.808  23.566  -0.000  -0.003  -0.000  -0.000  -0.008  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879   0.000  -0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.774  -0.000   0.000
 -0.005  -0.008  -0.000   5.470   0.000  -0.000  15.781  -0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.087  13.806   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.806  23.564   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.772  -0.000   0.000
 -0.005  -0.009  -0.000   5.469  -0.000  -0.000  15.779  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.772
 total augmentation occupancy for first ion, spin component:           1
115.855 -61.877  -0.000  -0.285  -0.000   0.000   0.011   0.000
-61.877  33.048   0.000   0.143   0.000  -0.000  -0.004  -0.000
 -0.000   0.000   2.066   0.000  -0.000  -0.320  -0.000   0.000
 -0.285   0.143   0.000   1.660  -0.000  -0.000  -0.254   0.000
 -0.000   0.000  -0.000  -0.000   2.066   0.000   0.000  -0.320
  0.000  -0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
  0.011  -0.004  -0.000  -0.254   0.000   0.000   0.039  -0.000
  0.000  -0.000   0.000   0.000  -0.320  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.049   0.020  -0.000   0.140   0.000   0.000  -0.021  -0.000
  0.020  -0.008   0.000  -0.074  -0.000  -0.000   0.011   0.000
 -0.000   0.000   0.016  -0.000   0.000  -0.003   0.000  -0.000
  0.140  -0.074  -0.000   0.166  -0.000   0.000  -0.024   0.000
  0.000  -0.000   0.000  -0.000   0.016  -0.000   0.000  -0.003
  0.000  -0.000  -0.003   0.000  -0.000   0.000  -0.000   0.000
 -0.021   0.011   0.000  -0.024   0.000  -0.000   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.003   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.8024: real time     17.9288
    FORNL :  cpu time      0.3056: real time      0.3096
    FORCOR:  cpu time      1.8709: real time      1.8814
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.190E-06 -.973E-06 0.152E+03   0.439E-13 0.274E-13 -.151E+03   0.377E-06 0.802E-06 -.812E+00
   -.980E-06 0.216E-05 0.487E+02   -.121E-12 -.699E-13 -.498E+02   0.107E-05 -.219E-05 0.107E+01
   -.267E-06 0.215E-05 -.489E+02   0.119E-12 0.717E-13 0.499E+02   0.305E-06 -.214E-05 -.104E+01
   0.401E-06 -.819E-06 -.152E+03   -.416E-13 -.244E-13 0.151E+03   -.350E-06 0.666E-06 0.783E+00
 -----------------------------------------------------------------------------------------------
   -.127E-05 0.258E-05 -.218E-01   0.721E-15 0.484E-14 0.000E+00   0.140E-05 -.287E-05 -.155E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000     -0.025444
      1.42873      0.82488      2.36053        -0.000001     -0.000000     -0.000489
      2.85746      1.64976      4.77393         0.000001      0.000001      0.006243
      0.00000      0.00000      7.14096         0.000000     -0.000000      0.019691
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.023524


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08973482 eV

  energy  without entropy=      -11.09779557  energy(sigma->0) =      -11.09242174
 
 d Force = 0.1422234E-04[ 0.132E-04, 0.152E-04]  d Energy = 0.1367665E-04 0.546E-06
 d Force = 0.9293802E-01[ 0.929E-01, 0.929E-01]  d Ewald  = 0.9293802E-01-0.163E-10


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


    POTLOK:  cpu time      1.8734: real time      1.8839


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.206E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.1720
 eigenvalue spectrum of G is  0.1720


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


    WAVPRE:  cpu time      0.0053: real time      0.0518
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0163: real time      0.0163
    POTLOK:  cpu time      1.8625: real time      1.8734
    EDDIAG:  cpu time     21.6742: real time     21.8441
    CHARGE:  cpu time      0.0885: real time      0.0893
 writing wavefunctions
     LOOP+:  cpu time    256.8885: real time    259.0268


--------------------------------------- Iteration     29(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6450: real time      0.6500
    SETDIJ:  cpu time      1.2287: real time      1.2344
    TRIAL :  cpu time     21.7599: real time     21.9340
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.7256: real time     23.9118

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6291849E-03  (-0.2003336E-02)
 number of electron      12.0000000 magnetization       0.2323836
 augmentation part       -0.0035089 magnetization       0.0002356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.75143083
  -Hartree energ DENC   =      -483.20082371
  -exchange      EXHF   =        26.34875513
  -V(xc)+E(xc)   XCENC  =       -66.95843683
  PAW double counting   =     83204.08561743   -83123.31757257
  entropy T*S    EENTRO =         0.00806914
  eigenvalues    EBANDS =       -34.71557519
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08910233 eV

  energy without entropy =      -11.09717147  energy(sigma->0) =      -11.09179205
  exchange ACFDT corr.  =         0.00325779  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6482
    SETDIJ:  cpu time      1.2278: real time      1.2332
    TRIAL :  cpu time     21.7380: real time     21.9116
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0892: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.6994: real time     23.8846

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4376702E-03  (-0.5909550E-04)
 number of electron      12.0000000 magnetization       0.2323700
 augmentation part       -0.0035085 magnetization       0.0002354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.75143083
  -Hartree energ DENC   =      -483.16886036
  -exchange      EXHF   =        26.34858622
  -V(xc)+E(xc)   XCENC  =       -66.95849600
  PAW double counting   =     83204.16371592   -83123.39569068
  entropy T*S    EENTRO =         0.00807003
  eigenvalues    EBANDS =       -34.74772824
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08954000 eV

  energy without entropy =      -11.09761003  energy(sigma->0) =      -11.09223001
  exchange ACFDT corr.  =         0.00325730  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     29(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6490
    SETDIJ:  cpu time      1.2301: real time      1.2353
    TRIAL :  cpu time     21.7568: real time     21.9303
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0894: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time     23.7215: real time     23.9064

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5381375E-04  (-0.5104927E-03)
 number of electron      12.0000000 magnetization       0.2323660
 augmentation part       -0.0035083 magnetization       0.0002352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.75143083
  -Hartree energ DENC   =      -483.14413000
  -exchange      EXHF   =        26.34842179
  -V(xc)+E(xc)   XCENC  =       -66.95855348
  PAW double counting   =     83204.29059916   -83123.52255687
  entropy T*S    EENTRO =         0.00807065
  eigenvalues    EBANDS =       -34.77230844
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08959382 eV

  energy without entropy =      -11.09766447  energy(sigma->0) =      -11.09228403
  exchange ACFDT corr.  =         0.00325716  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     29(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6485
    SETDIJ:  cpu time      1.2284: real time      1.2341
    TRIAL :  cpu time     21.7815: real time     21.9537
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0894: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time     23.7442: real time     23.9280

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9096514E-04  (-0.3292252E-04)
 number of electron      12.0000000 magnetization       0.2323743
 augmentation part       -0.0035083 magnetization       0.0002352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.75143083
  -Hartree energ DENC   =      -483.14093395
  -exchange      EXHF   =        26.34835047
  -V(xc)+E(xc)   XCENC  =       -66.95857944
  PAW double counting   =     83204.64703867   -83123.87898873
  entropy T*S    EENTRO =         0.00806951
  eigenvalues    EBANDS =       -34.77550644
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08968478 eV

  energy without entropy =      -11.09775430  energy(sigma->0) =      -11.09237462
  exchange ACFDT corr.  =         0.00325727  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     29(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6485
    SETDIJ:  cpu time      1.2299: real time      1.2353
    TRIAL :  cpu time     21.7785: real time     21.9522
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.7423: real time     23.9275

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2865476E-04  (-0.1281603E-03)
 number of electron      12.0000000 magnetization       0.2323833
 augmentation part       -0.0035085 magnetization       0.0002351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.75143083
  -Hartree energ DENC   =      -483.15008536
  -exchange      EXHF   =        26.34837104
  -V(xc)+E(xc)   XCENC  =       -66.95857462
  PAW double counting   =     83205.20044490   -83124.43239994
  entropy T*S    EENTRO =         0.00806830
  eigenvalues    EBANDS =       -34.76640295
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08971344 eV

  energy without entropy =      -11.09778174  energy(sigma->0) =      -11.09240287
  exchange ACFDT corr.  =         0.00325696  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     29(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6446: real time      0.6495
    SETDIJ:  cpu time      1.2230: real time      1.2291
    TRIAL :  cpu time     21.7395: real time     21.9128
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0892: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.6977: real time     23.8830

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1782720E-04  (-0.1309787E-04)
 number of electron      12.0000000 magnetization       0.2323851
 augmentation part       -0.0035086 magnetization       0.0002351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.75143083
  -Hartree energ DENC   =      -483.15778862
  -exchange      EXHF   =        26.34841417
  -V(xc)+E(xc)   XCENC  =       -66.95856193
  PAW double counting   =     83205.76517875   -83124.99713403
  entropy T*S    EENTRO =         0.00806839
  eigenvalues    EBANDS =       -34.75877189
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08973126 eV

  energy without entropy =      -11.09779965  energy(sigma->0) =      -11.09242073
  exchange ACFDT corr.  =         0.00325665  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     29(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6483
    SETDIJ:  cpu time      1.2217: real time      1.2270
    TRIAL :  cpu time     21.6985: real time     21.8697
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0895: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.6542: real time     23.8369

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1094484E-04  (-0.3258068E-04)
 number of electron      12.0000000 magnetization       0.2323835
 augmentation part       -0.0035085 magnetization       0.0002351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.75143083
  -Hartree energ DENC   =      -483.15892782
  -exchange      EXHF   =        26.34843672
  -V(xc)+E(xc)   XCENC  =       -66.95855497
  PAW double counting   =     83206.32985915   -83125.56181925
  entropy T*S    EENTRO =         0.00806900
  eigenvalues    EBANDS =       -34.75766841
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08974221 eV

  energy without entropy =      -11.09781121  energy(sigma->0) =      -11.09243188
  exchange ACFDT corr.  =         0.00325671  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     29(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6488
    SETDIJ:  cpu time      1.2238: real time      1.2291
    TRIAL :  cpu time     21.7542: real time     21.9272
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.6261: real time     21.7975
    CHARGE:  cpu time      0.0893: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time     45.3387: real time     45.6944

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3459558E-05  (-0.4445430E-05)
 number of electron      12.0000000 magnetization       0.2323836
 augmentation part       -0.0035082 magnetization       0.0002352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.75143083
  -Hartree energ DENC   =      -483.15625231
  -exchange      EXHF   =        26.34843771
  -V(xc)+E(xc)   XCENC  =       -66.95855430
  PAW double counting   =     83206.90885329   -83126.14081366
  entropy T*S    EENTRO =         0.00806919
  eigenvalues    EBANDS =       -34.76035052
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08974567 eV

  energy without entropy =      -11.09781486  energy(sigma->0) =      -11.09243540
  exchange ACFDT corr.  =         0.00325691  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1013


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5954       2 -70.3349       3 -70.3226       4 -70.5703
 
 
 
 E-fermi :   2.5823     XC(G=0):  -4.8075     alpha+bet : -8.1680

 Fermi energy:         2.5823369291

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2497      1.00000
      2     -10.0969      1.00000
      3      -8.0825      1.00000
      4      -5.5052      1.00000
      5      -2.1119      1.00000
      6       1.4122      1.00000
      7       4.4145     -0.00000
      8       6.4650     -0.00000
      9       6.5906     -0.00000
     10      10.6931      0.00000
     11      10.8270      0.00000
     12      15.6800      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4134      1.00000
      2      -9.2569      1.00000
      3      -7.2298      1.00000
      4      -4.6400      1.00000
      5      -1.2509      1.00000
      6       2.2776      1.02658
      7       5.1265     -0.00000
      8       7.1420     -0.00000
      9       7.2525     -0.00000
     10       9.2063      0.00000
     11      10.0089      0.00000
     12      11.3190      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4134      1.00000
      2      -9.2569      1.00000
      3      -7.2298      1.00000
      4      -4.6400      1.00000
      5      -1.2509      1.00000
      6       2.2776      1.02658
      7       5.1265     -0.00000
      8       7.1420     -0.00000
      9       7.2525     -0.00000
     10       9.2063      0.00000
     11      10.0089      0.00000
     12      11.3190      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4134      1.00000
      2      -9.2569      1.00000
      3      -7.2298      1.00000
      4      -4.6400      1.00000
      5      -1.2509      1.00000
      6       2.2776      1.02658
      7       5.1265     -0.00000
      8       7.1420     -0.00000
      9       7.2525     -0.00000
     10       9.2063      0.00000
     11      10.0089      0.00000
     12      11.3190      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.9016      1.00000
      2      -6.7321      1.00000
      3      -4.6689      1.00000
      4      -2.0869      1.00000
      5       1.1575      1.00000
      6       2.2011      1.01071
      7       3.4026     -0.00000
      8       4.8922     -0.00000
      9       5.3591     -0.00000
     10       7.3163     -0.00000
     11       7.6763     -0.00000
     12       9.2514      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9016      1.00000
      2      -6.7321      1.00000
      3      -4.6689      1.00000
      4      -2.0869      1.00000
      5       1.1575      1.00000
      6       2.2011      1.01071
      7       3.4026     -0.00000
      8       4.8922     -0.00000
      9       5.3591     -0.00000
     10       7.3163     -0.00000
     11       7.6763     -0.00000
     12       9.2515      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9016      1.00000
      2      -6.7321      1.00000
      3      -4.6689      1.00000
      4      -2.0869      1.00000
      5       1.1575      1.00000
      6       2.2011      1.01071
      7       3.4026     -0.00000
      8       4.8922     -0.00000
      9       5.3591     -0.00000
     10       7.3163     -0.00000
     11       7.6763     -0.00000
     12       9.2518      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7203      1.00000
      2      -3.7005      1.00000
      3      -2.5503      1.00000
      4      -2.5374      1.00000
      5      -0.7729      1.00000
      6       0.0830      1.00000
      7       2.1832      1.00811
      8       2.4030      1.01073
      9       5.1997     -0.00000
     10       5.5728     -0.00000
     11       8.1752      0.00000
     12       8.8223      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7203      1.00000
      2      -3.7005      1.00000
      3      -2.5503      1.00000
      4      -2.5374      1.00000
      5      -0.7729      1.00000
      6       0.0830      1.00000
      7       2.1832      1.00811
      8       2.4030      1.01073
      9       5.1997     -0.00000
     10       5.5728     -0.00000
     11       8.1752      0.00000
     12       8.8223      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7203      1.00000
      2      -3.7005      1.00000
      3      -2.5503      1.00000
      4      -2.5374      1.00000
      5      -0.7729      1.00000
      6       0.0830      1.00000
      7       2.1832      1.00811
      8       2.4030      1.01073
      9       5.1997     -0.00000
     10       5.5728     -0.00000
     11       8.1752      0.00000
     12       8.8223      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7386      1.00000
      2      -7.5745      1.00000
      3      -5.5209      1.00000
      4      -2.9209      1.00000
      5       0.4492      1.00000
      6       3.8164     -0.00000
      7       5.8013     -0.00000
      8       6.2755     -0.00000
      9       6.8453     -0.00000
     10       7.1376     -0.00000
     11       7.2444     -0.00000
     12       8.6564      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7386      1.00000
      2      -7.5745      1.00000
      3      -5.5209      1.00000
      4      -2.9209      1.00000
      5       0.4492      1.00000
      6       3.8164     -0.00000
      7       5.8013     -0.00000
      8       6.2755     -0.00000
      9       6.8453     -0.00000
     10       7.1376     -0.00000
     11       7.2444     -0.00000
     12       8.6564      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7386      1.00000
      2      -7.5745      1.00000
      3      -5.5209      1.00000
      4      -2.9209      1.00000
      5       0.4492      1.00000
      6       3.8164     -0.00000
      7       5.8013     -0.00000
      8       6.2755     -0.00000
      9       6.8453     -0.00000
     10       7.1376     -0.00000
     11       7.2444     -0.00000
     12       8.6564      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3757      1.00000
      2      -4.2029      1.00000
      3      -2.1347      1.00000
      4      -0.4452      1.00000
      5       0.2783      1.00000
      6       1.1779      1.00000
      7       2.9816     -0.00810
      8       3.7710     -0.00000
      9       4.5295     -0.00000
     10       5.3106     -0.00000
     11       6.0502     -0.00000
     12       7.2665     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3757      1.00000
      2      -4.2029      1.00000
      3      -2.1347      1.00000
      4      -0.4452      1.00000
      5       0.2783      1.00000
      6       1.1779      1.00000
      7       2.9816     -0.00810
      8       3.7710     -0.00000
      9       4.5295     -0.00000
     10       5.3106     -0.00000
     11       6.0502     -0.00000
     12       7.2665     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3757      1.00000
      2      -4.2029      1.00000
      3      -2.1347      1.00000
      4      -0.4452      1.00000
      5       0.2783      1.00000
      6       1.1779      1.00000
      7       2.9816     -0.00810
      8       3.7710     -0.00000
      9       4.5295     -0.00000
     10       5.3106     -0.00000
     11       6.0502     -0.00000
     12       7.2665     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3757      1.00000
      2      -4.2029      1.00000
      3      -2.1347      1.00000
      4      -0.4452      1.00000
      5       0.2783      1.00000
      6       1.1779      1.00000
      7       2.9816     -0.00810
      8       3.7710     -0.00000
      9       4.5295     -0.00000
     10       5.3106     -0.00000
     11       6.0502     -0.00000
     12       7.2665     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3757      1.00000
      2      -4.2029      1.00000
      3      -2.1347      1.00000
      4      -0.4452      1.00000
      5       0.2783      1.00000
      6       1.1779      1.00000
      7       2.9816     -0.00810
      8       3.7710     -0.00000
      9       4.5295     -0.00000
     10       5.3106     -0.00000
     11       6.0502     -0.00000
     12       7.2665     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3757      1.00000
      2      -4.2029      1.00000
      3      -2.1347      1.00000
      4      -0.4452      1.00000
      5       0.2783      1.00000
      6       1.1779      1.00000
      7       2.9816     -0.00810
      8       3.7710     -0.00000
      9       4.5295     -0.00000
     10       5.3106     -0.00000
     11       6.0502     -0.00000
     12       7.2665     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1927      1.00000
      2      -1.1405      1.00000
      3      -1.1402      1.00000
      4      -0.1242      1.00000
      5      -0.1101      1.00000
      6      -0.0316      1.00000
      7       1.6963      1.00000
      8       1.7066      1.00000
      9       3.1794     -0.00010
     10       4.7554     -0.00000
     11       4.9994     -0.00000
     12       5.0009     -0.00000
 Fermi energy:         2.5823369291

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1554      1.00000
      2      -9.9894      1.00000
      3      -7.9528      1.00000
      4      -5.2750      1.00000
      5      -1.8772      1.00000
      6       2.0992      1.00168
      7       4.5246     -0.00000
      8       6.5344     -0.00000
      9       6.7295     -0.00000
     10      10.7974      0.00000
     11      10.9054      0.00000
     12      15.7246      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3221      1.00000
      2      -9.1542      1.00000
      3      -7.1099      1.00000
      4      -4.4268      1.00000
      5      -1.0498      1.00000
      6       2.8646     -0.03135
      7       5.2157     -0.00000
      8       7.1973     -0.00000
      9       7.3699     -0.00000
     10       9.2584      0.00000
     11      10.0622      0.00000
     12      11.3981      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3221      1.00000
      2      -9.1542      1.00000
      3      -7.1099      1.00000
      4      -4.4268      1.00000
      5      -1.0498      1.00000
      6       2.8646     -0.03135
      7       5.2157     -0.00000
      8       7.1973     -0.00000
      9       7.3699     -0.00000
     10       9.2584      0.00000
     11      10.0622      0.00000
     12      11.3981      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3221      1.00000
      2      -9.1542      1.00000
      3      -7.1099      1.00000
      4      -4.4268      1.00000
      5      -1.0498      1.00000
      6       2.8646     -0.03135
      7       5.2157     -0.00000
      8       7.1973     -0.00000
      9       7.3699     -0.00000
     10       9.2584      0.00000
     11      10.0622      0.00000
     12      11.3981      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8181      1.00000
      2      -6.6403      1.00000
      3      -4.5695      1.00000
      4      -1.9066      1.00000
      5       1.2605      1.00000
      6       2.3031      1.03192
      7       3.4741     -0.00000
      8       5.2060     -0.00000
      9       5.4304     -0.00000
     10       7.3551     -0.00000
     11       7.7856     -0.00000
     12       9.2774      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8181      1.00000
      2      -6.6403      1.00000
      3      -4.5695      1.00000
      4      -1.9066      1.00000
      5       1.2605      1.00000
      6       2.3031      1.03192
      7       3.4741     -0.00000
      8       5.2060     -0.00000
      9       5.4304     -0.00000
     10       7.3551     -0.00000
     11       7.7856     -0.00000
     12       9.2772      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8181      1.00000
      2      -6.6403      1.00000
      3      -4.5695      1.00000
      4      -1.9066      1.00000
      5       1.2605      1.00000
      6       2.3031      1.03192
      7       3.4741     -0.00000
      8       5.2060     -0.00000
      9       5.4304     -0.00000
     10       7.3551     -0.00000
     11       7.7856     -0.00000
     12       9.2773      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6602      1.00000
      2      -3.6151      1.00000
      3      -2.4855      1.00000
      4      -2.4431      1.00000
      5      -0.6953      1.00000
      6       0.1540      1.00000
      7       2.2837      1.02796
      8       2.6439      0.25263
      9       5.2854     -0.00000
     10       5.6735     -0.00000
     11       8.3604      0.00000
     12       9.0146      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6602      1.00000
      2      -3.6151      1.00000
      3      -2.4855      1.00000
      4      -2.4431      1.00000
      5      -0.6953      1.00000
      6       0.1540      1.00000
      7       2.2837      1.02796
      8       2.6439      0.25263
      9       5.2854     -0.00000
     10       5.6735     -0.00000
     11       8.3604      0.00000
     12       9.0146      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6602      1.00000
      2      -3.6151      1.00000
      3      -2.4855      1.00000
      4      -2.4431      1.00000
      5      -0.6953      1.00000
      6       0.1540      1.00000
      7       2.2837      1.02796
      8       2.6439      0.25263
      9       5.2854     -0.00000
     10       5.6735     -0.00000
     11       8.3604      0.00000
     12       9.0146      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6528      1.00000
      2      -7.4802      1.00000
      3      -5.4172      1.00000
      4      -2.7360      1.00000
      5       0.5923      1.00000
      6       4.2113     -0.00000
      7       5.8690     -0.00000
      8       6.3368     -0.00000
      9       6.8838     -0.00000
     10       7.1908     -0.00000
     11       7.3079     -0.00000
     12       8.6803      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6528      1.00000
      2      -7.4802      1.00000
      3      -5.4172      1.00000
      4      -2.7360      1.00000
      5       0.5923      1.00000
      6       4.2113     -0.00000
      7       5.8690     -0.00000
      8       6.3368     -0.00000
      9       6.8838     -0.00000
     10       7.1908     -0.00000
     11       7.3079     -0.00000
     12       8.6803      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6528      1.00000
      2      -7.4802      1.00000
      3      -5.4172      1.00000
      4      -2.7360      1.00000
      5       0.5923      1.00000
      6       4.2113     -0.00000
      7       5.8690     -0.00000
      8       6.3368     -0.00000
      9       6.8838     -0.00000
     10       7.1908     -0.00000
     11       7.3079     -0.00000
     12       8.6803      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2992      1.00000
      2      -4.1211      1.00000
      3      -2.0494      1.00000
      4      -0.3622      1.00000
      5       0.3611      1.00000
      6       1.2947      1.00000
      7       3.0466     -0.00248
      8       3.8540     -0.00000
      9       4.6287     -0.00000
     10       5.3931     -0.00000
     11       6.1507     -0.00000
     12       7.4689     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2992      1.00000
      2      -4.1211      1.00000
      3      -2.0494      1.00000
      4      -0.3622      1.00000
      5       0.3611      1.00000
      6       1.2947      1.00000
      7       3.0466     -0.00248
      8       3.8540     -0.00000
      9       4.6287     -0.00000
     10       5.3931     -0.00000
     11       6.1507     -0.00000
     12       7.4689     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2992      1.00000
      2      -4.1211      1.00000
      3      -2.0494      1.00000
      4      -0.3622      1.00000
      5       0.3611      1.00000
      6       1.2947      1.00000
      7       3.0466     -0.00248
      8       3.8540     -0.00000
      9       4.6287     -0.00000
     10       5.3931     -0.00000
     11       6.1507     -0.00000
     12       7.4689     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2992      1.00000
      2      -4.1211      1.00000
      3      -2.0494      1.00000
      4      -0.3622      1.00000
      5       0.3611      1.00000
      6       1.2947      1.00000
      7       3.0466     -0.00248
      8       3.8540     -0.00000
      9       4.6287     -0.00000
     10       5.3931     -0.00000
     11       6.1507     -0.00000
     12       7.4689     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2992      1.00000
      2      -4.1211      1.00000
      3      -2.0494      1.00000
      4      -0.3622      1.00000
      5       0.3611      1.00000
      6       1.2947      1.00000
      7       3.0466     -0.00248
      8       3.8540     -0.00000
      9       4.6287     -0.00000
     10       5.3931     -0.00000
     11       6.1507     -0.00000
     12       7.4689     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2992      1.00000
      2      -4.1211      1.00000
      3      -2.0494      1.00000
      4      -0.3622      1.00000
      5       0.3611      1.00000
      6       1.2947      1.00000
      7       3.0466     -0.00248
      8       3.8540     -0.00000
      9       4.6287     -0.00000
     10       5.3931     -0.00000
     11       6.1507     -0.00000
     12       7.4690     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1475      1.00000
      2      -1.0598      1.00000
      3      -1.0595      1.00000
      4      -0.0394      1.00000
      5      -0.0269      1.00000
      6       0.0099      1.00000
      7       1.7456      1.00000
      8       1.7562      1.00000
      9       3.2575     -0.00001
     10       4.8558     -0.00000
     11       5.1309     -0.00000
     12       5.1315     -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
  8.089  13.810   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.810  23.570   0.000  -0.003   0.000   0.000  -0.008   0.000
  0.000   0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879   0.000  -0.000   5.470   0.000
  0.000   0.000   0.000   0.000   1.878   0.000   0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.008  -0.000   5.470   0.000  -0.000  15.782   0.000
  0.000   0.000   0.000   0.000   5.467   0.000   0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.088  13.808   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.808  23.567   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.773  -0.000   0.000
 -0.005  -0.009  -0.000   5.469  -0.000  -0.000  15.780  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.773
 total augmentation occupancy for first ion, spin component:           1
115.850 -61.874  -0.000  -0.284  -0.000   0.000   0.011   0.000
-61.874  33.047   0.000   0.143  -0.000  -0.000  -0.004  -0.000
 -0.000   0.000   2.065   0.000  -0.000  -0.320  -0.000   0.000
 -0.284   0.143   0.000   1.659  -0.000  -0.000  -0.254   0.000
 -0.000  -0.000  -0.000  -0.000   2.065   0.000   0.000  -0.320
  0.000  -0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
  0.011  -0.004  -0.000  -0.254   0.000   0.000   0.039  -0.000
  0.000  -0.000   0.000   0.000  -0.320  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.049   0.020  -0.000   0.140   0.000   0.000  -0.021  -0.000
  0.020  -0.008   0.000  -0.074  -0.000  -0.000   0.011   0.000
 -0.000   0.000   0.016  -0.000   0.000  -0.003   0.000  -0.000
  0.140  -0.074  -0.000   0.166  -0.000   0.000  -0.024   0.000
  0.000  -0.000   0.000  -0.000   0.016  -0.000   0.000  -0.003
  0.000  -0.000  -0.003   0.000  -0.000   0.000  -0.000   0.000
 -0.021   0.011   0.000  -0.024   0.000  -0.000   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.003   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.8373: real time     17.9633
    FORNL :  cpu time      0.3075: real time      0.3115
    FORCOR:  cpu time      1.8733: real time      1.8839
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.269E-07 -.883E-06 0.152E+03   0.411E-13 0.311E-13 -.151E+03   0.132E-06 0.775E-06 -.812E+00
   -.111E-05 0.324E-06 0.487E+02   -.120E-12 -.746E-13 -.498E+02   0.110E-05 -.217E-06 0.106E+01
   -.385E-06 0.677E-06 -.489E+02   0.120E-12 0.722E-13 0.499E+02   0.568E-06 -.860E-06 -.104E+01
   0.596E-06 -.342E-06 -.152E+03   -.408E-13 -.240E-13 0.151E+03   -.507E-06 0.128E-06 0.781E+00
 -----------------------------------------------------------------------------------------------
   -.119E-05 -.345E-06 0.260E-01   0.721E-15 0.484E-14 -.284E-13   0.130E-05 -.174E-06 -.482E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000     -0.034078
      1.42873      0.82488      2.36061        -0.000001     -0.000000      0.009188
      2.85746      1.64976      4.77422         0.000001      0.000000      0.015753
      0.00000      0.00000      7.14148         0.000000     -0.000000      0.009137
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000001      0.020980


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08974567 eV

  energy  without entropy=      -11.09781486  energy(sigma->0) =      -11.09243540
 
 d Force = 0.1109948E-04[ 0.101E-04, 0.121E-04]  d Energy = 0.1084679E-04 0.253E-06
 d Force = 0.8971339E-01[ 0.897E-01, 0.897E-01]  d Ewald  = 0.8971339E-01-0.662E-11


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


    POTLOK:  cpu time      1.8632: real time      1.8738


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.201E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.1389
 eigenvalue spectrum of G is  0.1389


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


    WAVPRE:  cpu time      0.0053: real time      0.0587
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0163: real time      0.0164
    POTLOK:  cpu time      1.8655: real time      1.8761
    EDDIAG:  cpu time     21.7126: real time     21.8829
    CHARGE:  cpu time      0.0893: real time      0.0902
 writing wavefunctions
     LOOP+:  cpu time    257.0922: real time    259.3786


--------------------------------------- Iteration     30(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6462: real time      0.6511
    SETDIJ:  cpu time      1.2288: real time      1.2343
    TRIAL :  cpu time     21.7900: real time     21.9634
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0894: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time     23.7573: real time     23.9426

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7029598E-03  (-0.2226011E-02)
 number of electron      12.0000000 magnetization       0.2324605
 augmentation part       -0.0035117 magnetization       0.0002356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.67497911
  -Hartree energ DENC   =      -483.12132444
  -exchange      EXHF   =        26.34823197
  -V(xc)+E(xc)   XCENC  =       -66.95862171
  PAW double counting   =     83205.09248476   -83124.32443933
  entropy T*S    EENTRO =         0.00807706
  eigenvalues    EBANDS =       -34.71785586
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08903925 eV

  energy without entropy =      -11.09711631  energy(sigma->0) =      -11.09173160
  exchange ACFDT corr.  =         0.00326251  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6488
    SETDIJ:  cpu time      1.2254: real time      1.2310
    TRIAL :  cpu time     21.7464: real time     21.9191
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0895: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.7062: real time     23.8907

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4881695E-03  (-0.6521967E-04)
 number of electron      12.0000000 magnetization       0.2324493
 augmentation part       -0.0035114 magnetization       0.0002354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.67497911
  -Hartree energ DENC   =      -483.09360569
  -exchange      EXHF   =        26.34806158
  -V(xc)+E(xc)   XCENC  =       -66.95867944
  PAW double counting   =     83204.76016306   -83123.99208858
  entropy T*S    EENTRO =         0.00807763
  eigenvalues    EBANDS =       -34.74586767
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08952742 eV

  energy without entropy =      -11.09760505  energy(sigma->0) =      -11.09221996
  exchange ACFDT corr.  =         0.00326357  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     30(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6489
    SETDIJ:  cpu time      1.2308: real time      1.2376
    TRIAL :  cpu time     21.7595: real time     21.9328
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0893: real time      0.0906
    --------------------------------------------
      LOOP:  cpu time     23.7248: real time     23.9112

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5907161E-04  (-0.5682368E-03)
 number of electron      12.0000000 magnetization       0.2324545
 augmentation part       -0.0035113 magnetization       0.0002352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.67497911
  -Hartree energ DENC   =      -483.07256789
  -exchange      EXHF   =        26.34793198
  -V(xc)+E(xc)   XCENC  =       -66.95872567
  PAW double counting   =     83204.80905664   -83124.04098981
  entropy T*S    EENTRO =         0.00807602
  eigenvalues    EBANDS =       -34.76678163
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08958649 eV

  energy without entropy =      -11.09766251  energy(sigma->0) =      -11.09227850
  exchange ACFDT corr.  =         0.00326336  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     30(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6488
    SETDIJ:  cpu time      1.2304: real time      1.2365
    TRIAL :  cpu time     21.7680: real time     21.9413
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0896: real time      0.0909
    --------------------------------------------
      LOOP:  cpu time     23.7332: real time     23.9188

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1033206E-03  (-0.3405167E-04)
 number of electron      12.0000000 magnetization       0.2324609
 augmentation part       -0.0035113 magnetization       0.0002351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.67497911
  -Hartree energ DENC   =      -483.07020238
  -exchange      EXHF   =        26.34789321
  -V(xc)+E(xc)   XCENC  =       -66.95874106
  PAW double counting   =     83205.17291366   -83124.40484149
  entropy T*S    EENTRO =         0.00807523
  eigenvalues    EBANDS =       -34.76920004
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08968981 eV

  energy without entropy =      -11.09776504  energy(sigma->0) =      -11.09238155
  exchange ACFDT corr.  =         0.00326269  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     30(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6486
    SETDIJ:  cpu time      1.2321: real time      1.2378
    TRIAL :  cpu time     21.7821: real time     21.9564
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0894: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time     23.7483: real time     23.9344

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2982332E-04  (-0.1433173E-03)
 number of electron      12.0000000 magnetization       0.2324643
 augmentation part       -0.0035113 magnetization       0.0002350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.67497911
  -Hartree energ DENC   =      -483.07829562
  -exchange      EXHF   =        26.34790954
  -V(xc)+E(xc)   XCENC  =       -66.95873681
  PAW double counting   =     83205.71548351   -83124.94741487
  entropy T*S    EENTRO =         0.00807530
  eigenvalues    EBANDS =       -34.76115287
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08971963 eV

  energy without entropy =      -11.09779493  energy(sigma->0) =      -11.09241140
  exchange ACFDT corr.  =         0.00326249  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     30(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6487
    SETDIJ:  cpu time      1.2293: real time      1.2345
    TRIAL :  cpu time     21.8059: real time     21.9811
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0888: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.7688: real time     23.9559

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2075222E-04  (-0.1380111E-04)
 number of electron      12.0000000 magnetization       0.2324665
 augmentation part       -0.0035113 magnetization       0.0002349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.67497911
  -Hartree energ DENC   =      -483.08494304
  -exchange      EXHF   =        26.34793532
  -V(xc)+E(xc)   XCENC  =       -66.95872897
  PAW double counting   =     83206.26061193   -83125.49255024
  entropy T*S    EENTRO =         0.00807523
  eigenvalues    EBANDS =       -34.75455294
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08974039 eV

  energy without entropy =      -11.09781562  energy(sigma->0) =      -11.09243213
  exchange ACFDT corr.  =         0.00326262  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     30(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6485
    SETDIJ:  cpu time      1.2306: real time      1.2361
    TRIAL :  cpu time     21.8084: real time     21.9801
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0894: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time     23.7734: real time     23.9565

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1160256E-04  (-0.3654988E-04)
 number of electron      12.0000000 magnetization       0.2324674
 augmentation part       -0.0035111 magnetization       0.0002349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.67497911
  -Hartree energ DENC   =      -483.08580025
  -exchange      EXHF   =        26.34795249
  -V(xc)+E(xc)   XCENC  =       -66.95872373
  PAW double counting   =     83206.83646189   -83126.06840225
  entropy T*S    EENTRO =         0.00807522
  eigenvalues    EBANDS =       -34.75372763
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08975199 eV

  energy without entropy =      -11.09782721  energy(sigma->0) =      -11.09244373
  exchange ACFDT corr.  =         0.00326263  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     30(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6487
    SETDIJ:  cpu time      1.2219: real time      1.2272
    TRIAL :  cpu time     21.8282: real time     22.0012
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.6315: real time     21.8005
    CHARGE:  cpu time      0.0888: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time     45.4152: real time     45.7689

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4144749E-05  (-0.4664770E-05)
 number of electron      12.0000000 magnetization       0.2324669
 augmentation part       -0.0035109 magnetization       0.0002349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.67497911
  -Hartree energ DENC   =      -483.08331963
  -exchange      EXHF   =        26.34795383
  -V(xc)+E(xc)   XCENC  =       -66.95872276
  PAW double counting   =     83207.39663908   -83126.62857928
  entropy T*S    EENTRO =         0.00807550
  eigenvalues    EBANDS =       -34.75621719
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08975613 eV

  energy without entropy =      -11.09783164  energy(sigma->0) =      -11.09244797
  exchange ACFDT corr.  =         0.00326261  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1100


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5627       2 -70.3195       3 -70.3378       4 -70.6027
 
 
 
 E-fermi :   2.5821     XC(G=0):  -4.8076     alpha+bet : -8.1680

 Fermi energy:         2.5820546929

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2488      1.00000
      2     -10.0967      1.00000
      3      -8.0823      1.00000
      4      -5.5054      1.00000
      5      -2.1118      1.00000
      6       1.4117      1.00000
      7       4.4142     -0.00000
      8       6.4648     -0.00000
      9       6.5903     -0.00000
     10      10.6928      0.00000
     11      10.8268      0.00000
     12      15.6811      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4125      1.00000
      2      -9.2567      1.00000
      3      -7.2296      1.00000
      4      -4.6402      1.00000
      5      -1.2508      1.00000
      6       2.2771      1.02655
      7       5.1262     -0.00000
      8       7.1418     -0.00000
      9       7.2522     -0.00000
     10       9.2071      0.00000
     11      10.0090      0.00000
     12      11.3188      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4125      1.00000
      2      -9.2567      1.00000
      3      -7.2296      1.00000
      4      -4.6402      1.00000
      5      -1.2508      1.00000
      6       2.2771      1.02655
      7       5.1262     -0.00000
      8       7.1418     -0.00000
      9       7.2522     -0.00000
     10       9.2071      0.00000
     11      10.0090      0.00000
     12      11.3188      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4125      1.00000
      2      -9.2567      1.00000
      3      -7.2296      1.00000
      4      -4.6402      1.00000
      5      -1.2508      1.00000
      6       2.2771      1.02655
      7       5.1262     -0.00000
      8       7.1418     -0.00000
      9       7.2522     -0.00000
     10       9.2071      0.00000
     11      10.0090      0.00000
     12      11.3188      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.9007      1.00000
      2      -6.7319      1.00000
      3      -4.6687      1.00000
      4      -2.0871      1.00000
      5       1.1577      1.00000
      6       2.2019      1.01084
      7       3.4027     -0.00000
      8       4.8917     -0.00000
      9       5.3593     -0.00000
     10       7.3160     -0.00000
     11       7.6762     -0.00000
     12       9.2513      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9007      1.00000
      2      -6.7319      1.00000
      3      -4.6687      1.00000
      4      -2.0871      1.00000
      5       1.1577      1.00000
      6       2.2019      1.01084
      7       3.4027     -0.00000
      8       4.8917     -0.00000
      9       5.3593     -0.00000
     10       7.3160     -0.00000
     11       7.6762     -0.00000
     12       9.2513      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9007      1.00000
      2      -6.7319      1.00000
      3      -4.6687      1.00000
      4      -2.0871      1.00000
      5       1.1577      1.00000
      6       2.2019      1.01084
      7       3.4027     -0.00000
      8       4.8917     -0.00000
      9       5.3593     -0.00000
     10       7.3160     -0.00000
     11       7.6762     -0.00000
     12       9.2515      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7193      1.00000
      2      -3.6996      1.00000
      3      -2.5494      1.00000
      4      -2.5380      1.00000
      5      -0.7727      1.00000
      6       0.0832      1.00000
      7       2.1830      1.00812
      8       2.4028      1.01072
      9       5.1998     -0.00000
     10       5.5728     -0.00000
     11       8.1748      0.00000
     12       8.8220      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7193      1.00000
      2      -3.6996      1.00000
      3      -2.5494      1.00000
      4      -2.5380      1.00000
      5      -0.7727      1.00000
      6       0.0832      1.00000
      7       2.1830      1.00812
      8       2.4028      1.01072
      9       5.1998     -0.00000
     10       5.5728     -0.00000
     11       8.1748      0.00000
     12       8.8220      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7193      1.00000
      2      -3.6996      1.00000
      3      -2.5494      1.00000
      4      -2.5380      1.00000
      5      -0.7727      1.00000
      6       0.0832      1.00000
      7       2.1830      1.00812
      8       2.4028      1.01072
      9       5.1998     -0.00000
     10       5.5728     -0.00000
     11       8.1748      0.00000
     12       8.8220      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7377      1.00000
      2      -7.5743      1.00000
      3      -5.5207      1.00000
      4      -2.9211      1.00000
      5       0.4493      1.00000
      6       3.8161     -0.00000
      7       5.8019     -0.00000
      8       6.2763     -0.00000
      9       6.8452     -0.00000
     10       7.1381     -0.00000
     11       7.2441     -0.00000
     12       8.6552      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7377      1.00000
      2      -7.5743      1.00000
      3      -5.5207      1.00000
      4      -2.9211      1.00000
      5       0.4493      1.00000
      6       3.8161     -0.00000
      7       5.8019     -0.00000
      8       6.2763     -0.00000
      9       6.8452     -0.00000
     10       7.1381     -0.00000
     11       7.2441     -0.00000
     12       8.6552      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7377      1.00000
      2      -7.5743      1.00000
      3      -5.5207      1.00000
      4      -2.9211      1.00000
      5       0.4493      1.00000
      6       3.8161     -0.00000
      7       5.8019     -0.00000
      8       6.2763     -0.00000
      9       6.8452     -0.00000
     10       7.1382     -0.00000
     11       7.2441     -0.00000
     12       8.6552      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3748      1.00000
      2      -4.2027      1.00000
      3      -2.1345      1.00000
      4      -0.4444      1.00000
      5       0.2783      1.00000
      6       1.1780      1.00000
      7       2.9818     -0.00803
      8       3.7712     -0.00000
      9       4.5301     -0.00000
     10       5.3107     -0.00000
     11       6.0502     -0.00000
     12       7.2659     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3748      1.00000
      2      -4.2027      1.00000
      3      -2.1345      1.00000
      4      -0.4444      1.00000
      5       0.2783      1.00000
      6       1.1780      1.00000
      7       2.9818     -0.00803
      8       3.7712     -0.00000
      9       4.5301     -0.00000
     10       5.3107     -0.00000
     11       6.0502     -0.00000
     12       7.2659     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3748      1.00000
      2      -4.2027      1.00000
      3      -2.1345      1.00000
      4      -0.4444      1.00000
      5       0.2783      1.00000
      6       1.1780      1.00000
      7       2.9818     -0.00803
      8       3.7712     -0.00000
      9       4.5301     -0.00000
     10       5.3107     -0.00000
     11       6.0502     -0.00000
     12       7.2659     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3748      1.00000
      2      -4.2027      1.00000
      3      -2.1345      1.00000
      4      -0.4444      1.00000
      5       0.2783      1.00000
      6       1.1780      1.00000
      7       2.9818     -0.00803
      8       3.7712     -0.00000
      9       4.5301     -0.00000
     10       5.3107     -0.00000
     11       6.0502     -0.00000
     12       7.2659     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3748      1.00000
      2      -4.2027      1.00000
      3      -2.1345      1.00000
      4      -0.4444      1.00000
      5       0.2783      1.00000
      6       1.1780      1.00000
      7       2.9818     -0.00803
      8       3.7712     -0.00000
      9       4.5301     -0.00000
     10       5.3107     -0.00000
     11       6.0502     -0.00000
     12       7.2659     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3748      1.00000
      2      -4.2027      1.00000
      3      -2.1345      1.00000
      4      -0.4444      1.00000
      5       0.2783      1.00000
      6       1.1780      1.00000
      7       2.9818     -0.00803
      8       3.7712     -0.00000
      9       4.5301     -0.00000
     10       5.3107     -0.00000
     11       6.0502     -0.00000
     12       7.2659     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1918      1.00000
      2      -1.1402      1.00000
      3      -1.1387      1.00000
      4      -0.1192      1.00000
      5      -0.1146      1.00000
      6      -0.0314      1.00000
      7       1.6926      1.00000
      8       1.7109      1.00000
      9       3.1795     -0.00010
     10       4.7553     -0.00000
     11       4.9946     -0.00000
     12       5.0051     -0.00000
 Fermi energy:         2.5820546929

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1544      1.00000
      2      -9.9891      1.00000
      3      -7.9525      1.00000
      4      -5.2751      1.00000
      5      -1.8771      1.00000
      6       2.0988      1.00167
      7       4.5243     -0.00000
      8       6.5343     -0.00000
      9       6.7291     -0.00000
     10      10.7972      0.00000
     11      10.9052      0.00000
     12      15.7270      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3211      1.00000
      2      -9.1539      1.00000
      3      -7.1097      1.00000
      4      -4.4269      1.00000
      5      -1.0497      1.00000
      6       2.8642     -0.03137
      7       5.2154     -0.00000
      8       7.1972     -0.00000
      9       7.3696     -0.00000
     10       9.2593      0.00000
     11      10.0623      0.00000
     12      11.3979      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3211      1.00000
      2      -9.1539      1.00000
      3      -7.1097      1.00000
      4      -4.4269      1.00000
      5      -1.0497      1.00000
      6       2.8642     -0.03137
      7       5.2154     -0.00000
      8       7.1972     -0.00000
      9       7.3696     -0.00000
     10       9.2593      0.00000
     11      10.0623      0.00000
     12      11.3979      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3211      1.00000
      2      -9.1539      1.00000
      3      -7.1097      1.00000
      4      -4.4269      1.00000
      5      -1.0497      1.00000
      6       2.8642     -0.03137
      7       5.2154     -0.00000
      8       7.1972     -0.00000
      9       7.3696     -0.00000
     10       9.2593      0.00000
     11      10.0623      0.00000
     12      11.3979      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8171      1.00000
      2      -6.6401      1.00000
      3      -4.5692      1.00000
      4      -1.9067      1.00000
      5       1.2608      1.00000
      6       2.3039      1.03208
      7       3.4743     -0.00000
      8       5.2056     -0.00000
      9       5.4305     -0.00000
     10       7.3549     -0.00000
     11       7.7855     -0.00000
     12       9.2773      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8171      1.00000
      2      -6.6401      1.00000
      3      -4.5692      1.00000
      4      -1.9067      1.00000
      5       1.2608      1.00000
      6       2.3039      1.03208
      7       3.4743     -0.00000
      8       5.2056     -0.00000
      9       5.4305     -0.00000
     10       7.3549     -0.00000
     11       7.7855     -0.00000
     12       9.2771      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8171      1.00000
      2      -6.6401      1.00000
      3      -4.5692      1.00000
      4      -1.9067      1.00000
      5       1.2608      1.00000
      6       2.3039      1.03208
      7       3.4743     -0.00000
      8       5.2056     -0.00000
      9       5.4305     -0.00000
     10       7.3549     -0.00000
     11       7.7855     -0.00000
     12       9.2771      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6592      1.00000
      2      -3.6141      1.00000
      3      -2.4852      1.00000
      4      -2.4430      1.00000
      5      -0.6950      1.00000
      6       0.1542      1.00000
      7       2.2836      1.02799
      8       2.6439      0.25172
      9       5.2855     -0.00000
     10       5.6736     -0.00000
     11       8.3599      0.00000
     12       9.0144      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6592      1.00000
      2      -3.6141      1.00000
      3      -2.4852      1.00000
      4      -2.4430      1.00000
      5      -0.6950      1.00000
      6       0.1542      1.00000
      7       2.2836      1.02799
      8       2.6439      0.25172
      9       5.2855     -0.00000
     10       5.6736     -0.00000
     11       8.3599      0.00000
     12       9.0144      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6592      1.00000
      2      -3.6141      1.00000
      3      -2.4852      1.00000
      4      -2.4430      1.00000
      5      -0.6950      1.00000
      6       0.1542      1.00000
      7       2.2836      1.02799
      8       2.6439      0.25172
      9       5.2855     -0.00000
     10       5.6736     -0.00000
     11       8.3599      0.00000
     12       9.0144      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6518      1.00000
      2      -7.4799      1.00000
      3      -5.4169      1.00000
      4      -2.7361      1.00000
      5       0.5925      1.00000
      6       4.2111     -0.00000
      7       5.8696     -0.00000
      8       6.3376     -0.00000
      9       6.8838     -0.00000
     10       7.1913     -0.00000
     11       7.3077     -0.00000
     12       8.6790      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6518      1.00000
      2      -7.4799      1.00000
      3      -5.4169      1.00000
      4      -2.7361      1.00000
      5       0.5925      1.00000
      6       4.2111     -0.00000
      7       5.8696     -0.00000
      8       6.3376     -0.00000
      9       6.8838     -0.00000
     10       7.1913     -0.00000
     11       7.3077     -0.00000
     12       8.6790      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6518      1.00000
      2      -7.4799      1.00000
      3      -5.4169      1.00000
      4      -2.7361      1.00000
      5       0.5925      1.00000
      6       4.2111     -0.00000
      7       5.8696     -0.00000
      8       6.3376     -0.00000
      9       6.8838     -0.00000
     10       7.1913     -0.00000
     11       7.3077     -0.00000
     12       8.6790      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2982      1.00000
      2      -4.1209      1.00000
      3      -2.0491      1.00000
      4      -0.3613      1.00000
      5       0.3612      1.00000
      6       1.2949      1.00000
      7       3.0468     -0.00245
      8       3.8543     -0.00000
      9       4.6294     -0.00000
     10       5.3932     -0.00000
     11       6.1508     -0.00000
     12       7.4683     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2982      1.00000
      2      -4.1209      1.00000
      3      -2.0491      1.00000
      4      -0.3613      1.00000
      5       0.3612      1.00000
      6       1.2949      1.00000
      7       3.0468     -0.00245
      8       3.8543     -0.00000
      9       4.6294     -0.00000
     10       5.3932     -0.00000
     11       6.1508     -0.00000
     12       7.4683     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2982      1.00000
      2      -4.1209      1.00000
      3      -2.0491      1.00000
      4      -0.3613      1.00000
      5       0.3612      1.00000
      6       1.2949      1.00000
      7       3.0468     -0.00245
      8       3.8543     -0.00000
      9       4.6294     -0.00000
     10       5.3932     -0.00000
     11       6.1508     -0.00000
     12       7.4683     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2982      1.00000
      2      -4.1209      1.00000
      3      -2.0491      1.00000
      4      -0.3613      1.00000
      5       0.3612      1.00000
      6       1.2949      1.00000
      7       3.0468     -0.00245
      8       3.8543     -0.00000
      9       4.6294     -0.00000
     10       5.3932     -0.00000
     11       6.1508     -0.00000
     12       7.4683     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2982      1.00000
      2      -4.1209      1.00000
      3      -2.0491      1.00000
      4      -0.3613      1.00000
      5       0.3612      1.00000
      6       1.2949      1.00000
      7       3.0468     -0.00245
      8       3.8543     -0.00000
      9       4.6294     -0.00000
     10       5.3932     -0.00000
     11       6.1508     -0.00000
     12       7.4683     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2982      1.00000
      2      -4.1209      1.00000
      3      -2.0491      1.00000
      4      -0.3613      1.00000
      5       0.3612      1.00000
      6       1.2949      1.00000
      7       3.0468     -0.00245
      8       3.8543     -0.00000
      9       4.6294     -0.00000
     10       5.3932     -0.00000
     11       6.1508     -0.00000
     12       7.4684     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1465      1.00000
      2      -1.0591      1.00000
      3      -1.0582      1.00000
      4      -0.0352      1.00000
      5      -0.0306      1.00000
      6       0.0101      1.00000
      7       1.7427      1.00000
      8       1.7596      1.00000
      9       3.2576     -0.00001
     10       4.8558     -0.00000
     11       5.1252     -0.00000
     12       5.1369     -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
  8.088  13.808  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000
 13.808  23.566  -0.000  -0.003  -0.000  -0.000  -0.008  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879   0.000  -0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.774  -0.000   0.000
 -0.005  -0.008  -0.000   5.470   0.000  -0.000  15.781   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.087  13.806   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.806  23.564   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.772  -0.000   0.000
 -0.005  -0.009  -0.000   5.469  -0.000  -0.000  15.779  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.772
 total augmentation occupancy for first ion, spin component:           1
115.859 -61.879  -0.000  -0.285  -0.000   0.000   0.011   0.000
-61.879  33.049   0.000   0.143   0.000  -0.000  -0.004  -0.000
 -0.000   0.000   2.066   0.000  -0.000  -0.320  -0.000   0.000
 -0.285   0.143   0.000   1.659  -0.000  -0.000  -0.254   0.000
 -0.000   0.000  -0.000  -0.000   2.066   0.000   0.000  -0.320
  0.000  -0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
  0.011  -0.004  -0.000  -0.254   0.000   0.000   0.039  -0.000
  0.000  -0.000   0.000   0.000  -0.320  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.049   0.020  -0.000   0.140   0.000   0.000  -0.021  -0.000
  0.020  -0.008   0.000  -0.074  -0.000  -0.000   0.011   0.000
 -0.000   0.000   0.016  -0.000   0.000  -0.003   0.000  -0.000
  0.140  -0.074  -0.000   0.166  -0.000   0.000  -0.024   0.000
  0.000  -0.000   0.000  -0.000   0.016  -0.000   0.000  -0.003
  0.000  -0.000  -0.003   0.000  -0.000   0.000  -0.000   0.000
 -0.021   0.011   0.000  -0.024   0.000  -0.000   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.003   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.8151: real time     17.9391
    FORNL :  cpu time      0.3058: real time      0.3102
    FORCOR:  cpu time      1.8759: real time      1.8866
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.284E-06 -.935E-06 0.152E+03   0.454E-13 0.290E-13 -.151E+03   0.457E-06 0.812E-06 -.811E+00
   -.136E-05 0.163E-05 0.487E+02   -.118E-12 -.710E-13 -.498E+02   0.149E-05 -.169E-05 0.107E+01
   -.619E-06 0.191E-05 -.489E+02   0.120E-12 0.727E-13 0.499E+02   0.822E-06 -.197E-05 -.104E+01
   0.443E-06 -.586E-06 -.152E+03   -.463E-13 -.259E-13 0.151E+03   -.326E-06 0.471E-06 0.782E+00
 -----------------------------------------------------------------------------------------------
   -.251E-05 0.182E-05 -.239E-01   0.721E-15 0.484E-14 0.568E-13   0.244E-05 -.238E-05 -.153E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000     -0.023285
      1.42873      0.82488      2.36079        -0.000000     -0.000000     -0.000625
      2.85746      1.64976      4.77462         0.000000      0.000000      0.005337
      0.00000      0.00000      7.14192        -0.000000     -0.000000      0.018573
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000001     -0.025624


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08975613 eV

  energy  without entropy=      -11.09783164  energy(sigma->0) =      -11.09244797
 
 d Force = 0.1098575E-04[ 0.101E-04, 0.119E-04]  d Energy = 0.1046514E-04 0.521E-06
 d Force = 0.7645173E-01[ 0.764E-01, 0.765E-01]  d Ewald  = 0.7645173E-01-0.713E-11


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


    POTLOK:  cpu time      1.8762: real time      1.8867


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.180E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.1286
 eigenvalue spectrum of G is  0.1286


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


    WAVPRE:  cpu time      0.0053: real time      0.0573
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0163: real time      0.0164
    POTLOK:  cpu time      1.8628: real time      1.8744
    EDDIAG:  cpu time     21.6488: real time     21.8187
    CHARGE:  cpu time      0.0890: real time      0.0899
 writing wavefunctions
     LOOP+:  cpu time    257.3203: real time    259.4613


--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6450: real time      0.6498
    SETDIJ:  cpu time      1.2278: real time      1.2334
    TRIAL :  cpu time     21.7771: real time     21.9505
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0896: real time      0.0905
    --------------------------------------------
      LOOP:  cpu time     23.7423: real time     23.9278

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7654102E-03  (-0.2429345E-02)
 number of electron      12.0000000 magnetization       0.2325560
 augmentation part       -0.0035146 magnetization       0.0002353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.58681523
  -Hartree energ DENC   =      -483.04180647
  -exchange      EXHF   =        26.34768473
  -V(xc)+E(xc)   XCENC  =       -66.95880865
  PAW double counting   =     83204.95848614   -83124.19039240
  entropy T*S    EENTRO =         0.00808372
  eigenvalues    EBANDS =       -34.70848258
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08898658 eV

  energy without entropy =      -11.09707030  energy(sigma->0) =      -11.09168115
  exchange ACFDT corr.  =         0.00327052  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6491
    SETDIJ:  cpu time      1.2331: real time      1.2386
    TRIAL :  cpu time     21.8039: real time     21.9783
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0895: real time      0.0905
    --------------------------------------------
      LOOP:  cpu time     23.7714: real time     23.9579

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5307656E-03  (-0.7006551E-04)
 number of electron      12.0000000 magnetization       0.2325435
 augmentation part       -0.0035142 magnetization       0.0002351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.58681523
  -Hartree energ DENC   =      -483.01172403
  -exchange      EXHF   =        26.34752528
  -V(xc)+E(xc)   XCENC  =       -66.95886506
  PAW double counting   =     83204.97858158   -83124.21050319
  entropy T*S    EENTRO =         0.00808449
  eigenvalues    EBANDS =       -34.73886402
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08951735 eV

  energy without entropy =      -11.09760183  energy(sigma->0) =      -11.09221217
  exchange ACFDT corr.  =         0.00327000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     31(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6487
    SETDIJ:  cpu time      1.2288: real time      1.2342
    TRIAL :  cpu time     21.7433: real time     21.9147
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0894: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.7063: real time     23.8893

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6406539E-04  (-0.6198167E-03)
 number of electron      12.0000000 magnetization       0.2325393
 augmentation part       -0.0035141 magnetization       0.0002349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.58681523
  -Hartree energ DENC   =      -482.98833413
  -exchange      EXHF   =        26.34736818
  -V(xc)+E(xc)   XCENC  =       -66.95892059
  PAW double counting   =     83204.99220906   -83124.22411314
  entropy T*S    EENTRO =         0.00808521
  eigenvalues    EBANDS =       -34.76212365
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08958141 eV

  energy without entropy =      -11.09766662  energy(sigma->0) =      -11.09227648
  exchange ACFDT corr.  =         0.00326984  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     31(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6484
    SETDIJ:  cpu time      1.2275: real time      1.2329
    TRIAL :  cpu time     21.8183: real time     21.9916
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0890: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.7799: real time     23.9644

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1114320E-03  (-0.3832866E-04)
 number of electron      12.0000000 magnetization       0.2325471
 augmentation part       -0.0035142 magnetization       0.0002348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.58681523
  -Hartree energ DENC   =      -482.98507576
  -exchange      EXHF   =        26.34729739
  -V(xc)+E(xc)   XCENC  =       -66.95894699
  PAW double counting   =     83205.24898233   -83124.48087882
  entropy T*S    EENTRO =         0.00808413
  eigenvalues    EBANDS =       -34.76540458
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08969284 eV

  energy without entropy =      -11.09777698  energy(sigma->0) =      -11.09238755
  exchange ACFDT corr.  =         0.00326998  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     31(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6484
    SETDIJ:  cpu time      1.2220: real time      1.2272
    TRIAL :  cpu time     21.7439: real time     21.9149
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0897: real time      0.0906
    --------------------------------------------
      LOOP:  cpu time     23.7004: real time     23.8827

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3350682E-04  (-0.1561870E-03)
 number of electron      12.0000000 magnetization       0.2325560
 augmentation part       -0.0035144 magnetization       0.0002348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.58681523
  -Hartree energ DENC   =      -482.99351605
  -exchange      EXHF   =        26.34731526
  -V(xc)+E(xc)   XCENC  =       -66.95894296
  PAW double counting   =     83205.71227798   -83124.94417596
  entropy T*S    EENTRO =         0.00808292
  eigenvalues    EBANDS =       -34.75701713
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08972635 eV

  energy without entropy =      -11.09780926  energy(sigma->0) =      -11.09242065
  exchange ACFDT corr.  =         0.00326970  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     31(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6490
    SETDIJ:  cpu time      1.2235: real time      1.2287
    TRIAL :  cpu time     21.7834: real time     21.9560
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0889: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     23.7409: real time     23.9249

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2226456E-04  (-0.1519988E-04)
 number of electron      12.0000000 magnetization       0.2325579
 augmentation part       -0.0035145 magnetization       0.0002347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.58681523
  -Hartree energ DENC   =      -483.00076499
  -exchange      EXHF   =        26.34735558
  -V(xc)+E(xc)   XCENC  =       -66.95893086
  PAW double counting   =     83206.25744500   -83125.48934885
  entropy T*S    EENTRO =         0.00808298
  eigenvalues    EBANDS =       -34.74983581
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08974861 eV

  energy without entropy =      -11.09783160  energy(sigma->0) =      -11.09244294
  exchange ACFDT corr.  =         0.00326938  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     31(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6487
    SETDIJ:  cpu time      1.2283: real time      1.2339
    TRIAL :  cpu time     21.7661: real time     21.9379
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0894: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time     23.7292: real time     23.9124

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1277674E-04  (-0.3986908E-04)
 number of electron      12.0000000 magnetization       0.2325563
 augmentation part       -0.0035144 magnetization       0.0002347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.58681523
  -Hartree energ DENC   =      -483.00194908
  -exchange      EXHF   =        26.34737696
  -V(xc)+E(xc)   XCENC  =       -66.95892419
  PAW double counting   =     83206.76244835   -83125.99435678
  entropy T*S    EENTRO =         0.00808359
  eigenvalues    EBANDS =       -34.74868801
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08976139 eV

  energy without entropy =      -11.09784498  energy(sigma->0) =      -11.09245592
  exchange ACFDT corr.  =         0.00326944  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     31(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6491
    SETDIJ:  cpu time      1.2216: real time      1.2269
    TRIAL :  cpu time     21.8024: real time     21.9764
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.6208: real time     21.7901
    CHARGE:  cpu time      0.0889: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     45.3790: real time     45.7339

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4456859E-05  (-0.5119923E-05)
 number of electron      12.0000000 magnetization       0.2325564
 augmentation part       -0.0035142 magnetization       0.0002348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.58681523
  -Hartree energ DENC   =      -482.99952265
  -exchange      EXHF   =        26.34737902
  -V(xc)+E(xc)   XCENC  =       -66.95892341
  PAW double counting   =     83207.26906267   -83126.50097225
  entropy T*S    EENTRO =         0.00808376
  eigenvalues    EBANDS =       -34.75112154
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08976585 eV

  energy without entropy =      -11.09784961  energy(sigma->0) =      -11.09246044
  exchange ACFDT corr.  =         0.00326964  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1025


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5966       2 -70.3352       3 -70.3216       4 -70.5685
 
 
 
 E-fermi :   2.5818     XC(G=0):  -4.8078     alpha+bet : -8.1680

 Fermi energy:         2.5817539223

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2482      1.00000
      2     -10.0959      1.00000
      3      -8.0819      1.00000
      4      -5.5057      1.00000
      5      -2.1118      1.00000
      6       1.4113      1.00000
      7       4.4138     -0.00000
      8       6.4646     -0.00000
      9       6.5898     -0.00000
     10      10.6925      0.00000
     11      10.8266      0.00000
     12      15.6814      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4118      1.00000
      2      -9.2559      1.00000
      3      -7.2291      1.00000
      4      -4.6405      1.00000
      5      -1.2507      1.00000
      6       2.2767      1.02652
      7       5.1257     -0.00000
      8       7.1416     -0.00000
      9       7.2518     -0.00000
     10       9.2076      0.00000
     11      10.0097      0.00000
     12      11.3185      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4118      1.00000
      2      -9.2559      1.00000
      3      -7.2291      1.00000
      4      -4.6405      1.00000
      5      -1.2507      1.00000
      6       2.2767      1.02652
      7       5.1257     -0.00000
      8       7.1416     -0.00000
      9       7.2518     -0.00000
     10       9.2076      0.00000
     11      10.0097      0.00000
     12      11.3185      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4118      1.00000
      2      -9.2559      1.00000
      3      -7.2291      1.00000
      4      -4.6405      1.00000
      5      -1.2507      1.00000
      6       2.2767      1.02652
      7       5.1257     -0.00000
      8       7.1416     -0.00000
      9       7.2518     -0.00000
     10       9.2076      0.00000
     11      10.0097      0.00000
     12      11.3185      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.9001      1.00000
      2      -6.7312      1.00000
      3      -4.6682      1.00000
      4      -2.0873      1.00000
      5       1.1579      1.00000
      6       2.2023      1.01100
      7       3.4034     -0.00000
      8       4.8914     -0.00000
      9       5.3597     -0.00000
     10       7.3155     -0.00000
     11       7.6759     -0.00000
     12       9.2508      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9001      1.00000
      2      -6.7312      1.00000
      3      -4.6682      1.00000
      4      -2.0873      1.00000
      5       1.1579      1.00000
      6       2.2023      1.01100
      7       3.4034     -0.00000
      8       4.8914     -0.00000
      9       5.3597     -0.00000
     10       7.3155     -0.00000
     11       7.6759     -0.00000
     12       9.2509      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9001      1.00000
      2      -6.7312      1.00000
      3      -4.6682      1.00000
      4      -2.0873      1.00000
      5       1.1579      1.00000
      6       2.2023      1.01100
      7       3.4034     -0.00000
      8       4.8914     -0.00000
      9       5.3597     -0.00000
     10       7.3155     -0.00000
     11       7.6759     -0.00000
     12       9.2512      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7188      1.00000
      2      -3.6990      1.00000
      3      -2.5495      1.00000
      4      -2.5364      1.00000
      5      -0.7722      1.00000
      6       0.0835      1.00000
      7       2.1828      1.00814
      8       2.4025      1.01070
      9       5.2000     -0.00000
     10       5.5728     -0.00000
     11       8.1744      0.00000
     12       8.8219      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7188      1.00000
      2      -3.6990      1.00000
      3      -2.5495      1.00000
      4      -2.5364      1.00000
      5      -0.7722      1.00000
      6       0.0835      1.00000
      7       2.1828      1.00814
      8       2.4025      1.01070
      9       5.2000     -0.00000
     10       5.5728     -0.00000
     11       8.1744      0.00000
     12       8.8219      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7188      1.00000
      2      -3.6990      1.00000
      3      -2.5495      1.00000
      4      -2.5364      1.00000
      5      -0.7722      1.00000
      6       0.0835      1.00000
      7       2.1828      1.00814
      8       2.4025      1.01070
      9       5.2000     -0.00000
     10       5.5728     -0.00000
     11       8.1744      0.00000
     12       8.8219      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7371      1.00000
      2      -7.5736      1.00000
      3      -5.5202      1.00000
      4      -2.9214      1.00000
      5       0.4494      1.00000
      6       3.8158     -0.00000
      7       5.8023     -0.00000
      8       6.2768     -0.00000
      9       6.8451     -0.00000
     10       7.1383     -0.00000
     11       7.2452     -0.00000
     12       8.6544      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7371      1.00000
      2      -7.5736      1.00000
      3      -5.5202      1.00000
      4      -2.9214      1.00000
      5       0.4494      1.00000
      6       3.8158     -0.00000
      7       5.8023     -0.00000
      8       6.2768     -0.00000
      9       6.8451     -0.00000
     10       7.1383     -0.00000
     11       7.2452     -0.00000
     12       8.6544      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7371      1.00000
      2      -7.5736      1.00000
      3      -5.5202      1.00000
      4      -2.9214      1.00000
      5       0.4494      1.00000
      6       3.8158     -0.00000
      7       5.8023     -0.00000
      8       6.2768     -0.00000
      9       6.8451     -0.00000
     10       7.1383     -0.00000
     11       7.2452     -0.00000
     12       8.6544      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3742      1.00000
      2      -4.2019      1.00000
      3      -2.1341      1.00000
      4      -0.4439      1.00000
      5       0.2785      1.00000
      6       1.1784      1.00000
      7       2.9821     -0.00795
      8       3.7714     -0.00000
      9       4.5305     -0.00000
     10       5.3109     -0.00000
     11       6.0505     -0.00000
     12       7.2655     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3742      1.00000
      2      -4.2019      1.00000
      3      -2.1341      1.00000
      4      -0.4439      1.00000
      5       0.2785      1.00000
      6       1.1784      1.00000
      7       2.9821     -0.00795
      8       3.7714     -0.00000
      9       4.5305     -0.00000
     10       5.3109     -0.00000
     11       6.0505     -0.00000
     12       7.2655     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3742      1.00000
      2      -4.2019      1.00000
      3      -2.1341      1.00000
      4      -0.4439      1.00000
      5       0.2785      1.00000
      6       1.1784      1.00000
      7       2.9821     -0.00795
      8       3.7714     -0.00000
      9       4.5305     -0.00000
     10       5.3109     -0.00000
     11       6.0505     -0.00000
     12       7.2655     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3742      1.00000
      2      -4.2019      1.00000
      3      -2.1341      1.00000
      4      -0.4439      1.00000
      5       0.2785      1.00000
      6       1.1784      1.00000
      7       2.9821     -0.00795
      8       3.7714     -0.00000
      9       4.5305     -0.00000
     10       5.3109     -0.00000
     11       6.0505     -0.00000
     12       7.2655     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3742      1.00000
      2      -4.2019      1.00000
      3      -2.1341      1.00000
      4      -0.4439      1.00000
      5       0.2785      1.00000
      6       1.1784      1.00000
      7       2.9821     -0.00795
      8       3.7714     -0.00000
      9       4.5305     -0.00000
     10       5.3109     -0.00000
     11       6.0505     -0.00000
     12       7.2655     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3742      1.00000
      2      -4.2019      1.00000
      3      -2.1341      1.00000
      4      -0.4439      1.00000
      5       0.2785      1.00000
      6       1.1784      1.00000
      7       2.9821     -0.00795
      8       3.7714     -0.00000
      9       4.5305     -0.00000
     10       5.3109     -0.00000
     11       6.0505     -0.00000
     12       7.2655     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1912      1.00000
      2      -1.1389      1.00000
      3      -1.1388      1.00000
      4      -0.1236      1.00000
      5      -0.1088      1.00000
      6      -0.0306      1.00000
      7       1.6963      1.00000
      8       1.7079      1.00000
      9       3.1798     -0.00010
     10       4.7550     -0.00000
     11       4.9985     -0.00000
     12       5.0006     -0.00000
 Fermi energy:         2.5817539223

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1538      1.00000
      2      -9.9883      1.00000
      3      -7.9521      1.00000
      4      -5.2753      1.00000
      5      -1.8770      1.00000
      6       2.0984      1.00167
      7       4.5239     -0.00000
      8       6.5341     -0.00000
      9       6.7287     -0.00000
     10      10.7968      0.00000
     11      10.9051      0.00000
     12      15.7260      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3204      1.00000
      2      -9.1532      1.00000
      3      -7.1092      1.00000
      4      -4.4271      1.00000
      5      -1.0496      1.00000
      6       2.8638     -0.03140
      7       5.2150     -0.00000
      8       7.1970     -0.00000
      9       7.3692     -0.00000
     10       9.2597      0.00000
     11      10.0630      0.00000
     12      11.3976      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3204      1.00000
      2      -9.1532      1.00000
      3      -7.1092      1.00000
      4      -4.4271      1.00000
      5      -1.0496      1.00000
      6       2.8638     -0.03140
      7       5.2150     -0.00000
      8       7.1970     -0.00000
      9       7.3692     -0.00000
     10       9.2597      0.00000
     11      10.0630      0.00000
     12      11.3976      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3204      1.00000
      2      -9.1532      1.00000
      3      -7.1092      1.00000
      4      -4.4271      1.00000
      5      -1.0496      1.00000
      6       2.8638     -0.03140
      7       5.2150     -0.00000
      8       7.1970     -0.00000
      9       7.3692     -0.00000
     10       9.2597      0.00000
     11      10.0630      0.00000
     12      11.3976      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8164      1.00000
      2      -6.6393      1.00000
      3      -4.5687      1.00000
      4      -1.9069      1.00000
      5       1.2610      1.00000
      6       2.3044      1.03225
      7       3.4750     -0.00000
      8       5.2054     -0.00000
      9       5.4309     -0.00000
     10       7.3544     -0.00000
     11       7.7853     -0.00000
     12       9.2770      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8164      1.00000
      2      -6.6393      1.00000
      3      -4.5687      1.00000
      4      -1.9069      1.00000
      5       1.2610      1.00000
      6       2.3044      1.03225
      7       3.4750     -0.00000
      8       5.2054     -0.00000
      9       5.4309     -0.00000
     10       7.3544     -0.00000
     11       7.7853     -0.00000
     12       9.2769      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8164      1.00000
      2      -6.6393      1.00000
      3      -4.5687      1.00000
      4      -1.9069      1.00000
      5       1.2610      1.00000
      6       2.3044      1.03225
      7       3.4750     -0.00000
      8       5.2054     -0.00000
      9       5.4309     -0.00000
     10       7.3544     -0.00000
     11       7.7853     -0.00000
     12       9.2770      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6586      1.00000
      2      -3.6134      1.00000
      3      -2.4845      1.00000
      4      -2.4420      1.00000
      5      -0.6945      1.00000
      6       0.1545      1.00000
      7       2.2834      1.02802
      8       2.6439      0.25073
      9       5.2856     -0.00000
     10       5.6736     -0.00000
     11       8.3595      0.00000
     12       9.0143      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6586      1.00000
      2      -3.6134      1.00000
      3      -2.4845      1.00000
      4      -2.4420      1.00000
      5      -0.6945      1.00000
      6       0.1545      1.00000
      7       2.2834      1.02802
      8       2.6439      0.25074
      9       5.2856     -0.00000
     10       5.6736     -0.00000
     11       8.3595      0.00000
     12       9.0143      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6586      1.00000
      2      -3.6134      1.00000
      3      -2.4845      1.00000
      4      -2.4420      1.00000
      5      -0.6945      1.00000
      6       0.1545      1.00000
      7       2.2834      1.02802
      8       2.6439      0.25073
      9       5.2856     -0.00000
     10       5.6736     -0.00000
     11       8.3595      0.00000
     12       9.0143      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6511      1.00000
      2      -7.4791      1.00000
      3      -5.4164      1.00000
      4      -2.7363      1.00000
      5       0.5926      1.00000
      6       4.2108     -0.00000
      7       5.8700     -0.00000
      8       6.3381     -0.00000
      9       6.8836     -0.00000
     10       7.1917     -0.00000
     11       7.3088     -0.00000
     12       8.6778      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6511      1.00000
      2      -7.4791      1.00000
      3      -5.4164      1.00000
      4      -2.7363      1.00000
      5       0.5926      1.00000
      6       4.2108     -0.00000
      7       5.8700     -0.00000
      8       6.3381     -0.00000
      9       6.8836     -0.00000
     10       7.1917     -0.00000
     11       7.3088     -0.00000
     12       8.6778      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6511      1.00000
      2      -7.4791      1.00000
      3      -5.4164      1.00000
      4      -2.7363      1.00000
      5       0.5926      1.00000
      6       4.2108     -0.00000
      7       5.8700     -0.00000
      8       6.3381     -0.00000
      9       6.8836     -0.00000
     10       7.1917     -0.00000
     11       7.3088     -0.00000
     12       8.6778      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2976      1.00000
      2      -4.1201      1.00000
      3      -2.0486      1.00000
      4      -0.3608      1.00000
      5       0.3615      1.00000
      6       1.2952      1.00000
      7       3.0472     -0.00242
      8       3.8545     -0.00000
      9       4.6298     -0.00000
     10       5.3935     -0.00000
     11       6.1510     -0.00000
     12       7.4678     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2976      1.00000
      2      -4.1201      1.00000
      3      -2.0486      1.00000
      4      -0.3608      1.00000
      5       0.3615      1.00000
      6       1.2952      1.00000
      7       3.0472     -0.00242
      8       3.8545     -0.00000
      9       4.6298     -0.00000
     10       5.3935     -0.00000
     11       6.1510     -0.00000
     12       7.4678     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2976      1.00000
      2      -4.1201      1.00000
      3      -2.0486      1.00000
      4      -0.3608      1.00000
      5       0.3615      1.00000
      6       1.2952      1.00000
      7       3.0472     -0.00242
      8       3.8545     -0.00000
      9       4.6298     -0.00000
     10       5.3935     -0.00000
     11       6.1510     -0.00000
     12       7.4678     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2976      1.00000
      2      -4.1201      1.00000
      3      -2.0486      1.00000
      4      -0.3608      1.00000
      5       0.3615      1.00000
      6       1.2952      1.00000
      7       3.0472     -0.00242
      8       3.8545     -0.00000
      9       4.6298     -0.00000
     10       5.3935     -0.00000
     11       6.1510     -0.00000
     12       7.4678     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2976      1.00000
      2      -4.1201      1.00000
      3      -2.0486      1.00000
      4      -0.3608      1.00000
      5       0.3615      1.00000
      6       1.2952      1.00000
      7       3.0472     -0.00242
      8       3.8545     -0.00000
      9       4.6298     -0.00000
     10       5.3935     -0.00000
     11       6.1510     -0.00000
     12       7.4678     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2976      1.00000
      2      -4.1201      1.00000
      3      -2.0486      1.00000
      4      -0.3608      1.00000
      5       0.3615      1.00000
      6       1.2952      1.00000
      7       3.0472     -0.00242
      8       3.8545     -0.00000
      9       4.6298     -0.00000
     10       5.3935     -0.00000
     11       6.1510     -0.00000
     12       7.4679     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1460      1.00000
      2      -1.0582      1.00000
      3      -1.0579      1.00000
      4      -0.0387      1.00000
      5      -0.0255      1.00000
      6       0.0110      1.00000
      7       1.7457      1.00000
      8       1.7576      1.00000
      9       3.2580     -0.00001
     10       4.8554     -0.00000
     11       5.1309     -0.00000
     12       5.1309     -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
  8.089  13.810   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.810  23.570   0.000  -0.003  -0.000   0.000  -0.008  -0.000
  0.000   0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879   0.000  -0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.008  -0.000   5.470   0.000  -0.000  15.782   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.088  13.808   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.808  23.567   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.773  -0.000   0.000
 -0.005  -0.009  -0.000   5.469  -0.000  -0.000  15.780  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.773
 total augmentation occupancy for first ion, spin component:           1
115.853 -61.876  -0.000  -0.285   0.000   0.000   0.011   0.000
-61.876  33.048   0.000   0.143  -0.000  -0.000  -0.004  -0.000
 -0.000   0.000   2.065   0.000  -0.000  -0.320  -0.000   0.000
 -0.285   0.143   0.000   1.658  -0.000  -0.000  -0.254   0.000
  0.000  -0.000  -0.000  -0.000   2.065   0.000   0.000  -0.320
  0.000  -0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
  0.011  -0.004  -0.000  -0.254   0.000   0.000   0.039  -0.000
  0.000  -0.000   0.000   0.000  -0.320  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.049   0.020  -0.000   0.140   0.000   0.000  -0.021  -0.000
  0.020  -0.008   0.000  -0.074  -0.000  -0.000   0.011   0.000
 -0.000   0.000   0.016   0.000   0.000  -0.003  -0.000  -0.000
  0.140  -0.074   0.000   0.166  -0.000  -0.000  -0.024   0.000
  0.000  -0.000   0.000  -0.000   0.016  -0.000   0.000  -0.003
  0.000  -0.000  -0.003  -0.000  -0.000   0.000  -0.000   0.000
 -0.021   0.011  -0.000  -0.024   0.000  -0.000   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.003   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.8333: real time     17.9574
    FORNL :  cpu time      0.3044: real time      0.3087
    FORCOR:  cpu time      1.8766: real time      1.8872
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.200E-06 -.105E-05 0.152E+03   0.427E-13 0.306E-13 -.151E+03   -.323E-07 0.946E-06 -.811E+00
   -.112E-05 0.402E-06 0.487E+02   -.113E-12 -.685E-13 -.498E+02   0.108E-05 -.333E-06 0.106E+01
   -.392E-06 0.780E-06 -.489E+02   0.111E-12 0.650E-13 0.499E+02   0.413E-06 -.102E-05 -.104E+01
   0.106E-05 -.327E-06 -.152E+03   -.402E-13 -.223E-13 0.151E+03   -.950E-06 0.115E-06 0.780E+00
 -----------------------------------------------------------------------------------------------
   -.179E-06 -.107E-06 0.289E-01   0.721E-15 0.484E-14 0.000E+00   0.513E-06 -.292E-06 -.524E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000     -0.032987
      1.42873      0.82488      2.36089        -0.000001     -0.000000      0.010050
      2.85746      1.64976      4.77492         0.000001      0.000000      0.015932
      0.00000      0.00000      7.14243        -0.000000     -0.000000      0.007005
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.023409


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08976585 eV

  energy  without entropy=      -11.09784961  energy(sigma->0) =      -11.09246044
 
 d Force = 0.1025190E-04[ 0.938E-05, 0.111E-04]  d Energy = 0.9713025E-05 0.539E-06
 d Force = 0.8816388E-01[ 0.882E-01, 0.882E-01]  d Ewald  = 0.8816388E-01-0.108E-10


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


    POTLOK:  cpu time      1.8716: real time      1.8822


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.195E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.1004
 eigenvalue spectrum of G is  0.1004


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


    WAVPRE:  cpu time      1.0932: real time      1.1414
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0164: real time      0.0165
    POTLOK:  cpu time      1.8626: real time      1.8776
    EDDIAG:  cpu time     21.6685: real time     21.8396
    CHARGE:  cpu time      0.0892: real time      0.0901
 writing wavefunctions
     LOOP+:  cpu time    258.3648: real time    260.5144


--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6462: real time      0.6514
    SETDIJ:  cpu time      1.2323: real time      1.2375
    TRIAL :  cpu time     21.7493: real time     21.9224
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0886: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     23.7192: real time     23.9043

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8713931E-03  (-0.2752799E-02)
 number of electron      12.0000000 magnetization       0.2326192
 augmentation part       -0.0035170 magnetization       0.0002351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.52358284
  -Hartree energ DENC   =      -482.97176828
  -exchange      EXHF   =        26.34721536
  -V(xc)+E(xc)   XCENC  =       -66.95897672
  PAW double counting   =     83205.87886874   -83125.11077113
  entropy T*S    EENTRO =         0.00809044
  eigenvalues    EBANDS =       -34.71456030
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08889000 eV

  energy without entropy =      -11.09698043  energy(sigma->0) =      -11.09158681
  exchange ACFDT corr.  =         0.00327402  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6441: real time      0.6495
    SETDIJ:  cpu time      1.2309: real time      1.2364
    TRIAL :  cpu time     21.7929: real time     21.9666
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0885: real time      0.0894
    --------------------------------------------
      LOOP:  cpu time     23.7580: real time     23.9435

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6033669E-03  (-0.7718254E-04)
 number of electron      12.0000000 magnetization       0.2326097
 augmentation part       -0.0035169 magnetization       0.0002350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.52358284
  -Hartree energ DENC   =      -482.94811770
  -exchange      EXHF   =        26.34706596
  -V(xc)+E(xc)   XCENC  =       -66.95902657
  PAW double counting   =     83205.57128679   -83124.80316999
  entropy T*S    EENTRO =         0.00809092
  eigenvalues    EBANDS =       -34.73863828
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08949336 eV

  energy without entropy =      -11.09758428  energy(sigma->0) =      -11.09219034
  exchange ACFDT corr.  =         0.00327522  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6483
    SETDIJ:  cpu time      1.2329: real time      1.2381
    TRIAL :  cpu time     21.7398: real time     21.9125
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0898: real time      0.0907
    --------------------------------------------
      LOOP:  cpu time     23.7070: real time     23.8910

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7044425E-04  (-0.7038210E-03)
 number of electron      12.0000000 magnetization       0.2326154
 augmentation part       -0.0035168 magnetization       0.0002348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.52358284
  -Hartree energ DENC   =      -482.93004908
  -exchange      EXHF   =        26.34695700
  -V(xc)+E(xc)   XCENC  =       -66.95906567
  PAW double counting   =     83205.60112257   -83124.83300535
  entropy T*S    EENTRO =         0.00808932
  eigenvalues    EBANDS =       -34.75663019
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08956381 eV

  energy without entropy =      -11.09765313  energy(sigma->0) =      -11.09226025
  exchange ACFDT corr.  =         0.00327504  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     32(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6487
    SETDIJ:  cpu time      1.2280: real time      1.2334
    TRIAL :  cpu time     21.8153: real time     21.9900
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0894: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.7775: real time     23.9637

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1292567E-03  (-0.3976136E-04)
 number of electron      12.0000000 magnetization       0.2326208
 augmentation part       -0.0035166 magnetization       0.0002348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.52358284
  -Hartree energ DENC   =      -482.92784490
  -exchange      EXHF   =        26.34692582
  -V(xc)+E(xc)   XCENC  =       -66.95907867
  PAW double counting   =     83205.97540897   -83125.20728706
  entropy T*S    EENTRO =         0.00808871
  eigenvalues    EBANDS =       -34.75892255
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08969307 eV

  energy without entropy =      -11.09778178  energy(sigma->0) =      -11.09238930
  exchange ACFDT corr.  =         0.00327441  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     32(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6485
    SETDIJ:  cpu time      1.2302: real time      1.2358
    TRIAL :  cpu time     21.7939: real time     21.9675
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0892: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.7579: real time     23.9433

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3503286E-04  (-0.1783664E-03)
 number of electron      12.0000000 magnetization       0.2326234
 augmentation part       -0.0035166 magnetization       0.0002347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.52358284
  -Hartree energ DENC   =      -482.93470468
  -exchange      EXHF   =        26.34693941
  -V(xc)+E(xc)   XCENC  =       -66.95907476
  PAW double counting   =     83206.50103519   -83125.73291999
  entropy T*S    EENTRO =         0.00808895
  eigenvalues    EBANDS =       -34.75210797
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08972810 eV

  energy without entropy =      -11.09781705  energy(sigma->0) =      -11.09242441
  exchange ACFDT corr.  =         0.00327427  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     32(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6491
    SETDIJ:  cpu time      1.2226: real time      1.2280
    TRIAL :  cpu time     21.8052: real time     21.9780
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0890: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.7621: real time     23.9465

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2648689E-04  (-0.1609755E-04)
 number of electron      12.0000000 magnetization       0.2326256
 augmentation part       -0.0035165 magnetization       0.0002346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.52358284
  -Hartree energ DENC   =      -482.94043966
  -exchange      EXHF   =        26.34695954
  -V(xc)+E(xc)   XCENC  =       -66.95906789
  PAW double counting   =     83206.98248985   -83126.21437631
  entropy T*S    EENTRO =         0.00808889
  eigenvalues    EBANDS =       -34.74642506
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08975459 eV

  energy without entropy =      -11.09784348  energy(sigma->0) =      -11.09245088
  exchange ACFDT corr.  =         0.00327445  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     32(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6490
    SETDIJ:  cpu time      1.2225: real time      1.2278
    TRIAL :  cpu time     21.8496: real time     22.0249
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0894: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.8067: real time     23.9936

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1363552E-04  (-0.4566152E-04)
 number of electron      12.0000000 magnetization       0.2326268
 augmentation part       -0.0035164 magnetization       0.0002347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.52358284
  -Hartree energ DENC   =      -482.94124206
  -exchange      EXHF   =        26.34697381
  -V(xc)+E(xc)   XCENC  =       -66.95906351
  PAW double counting   =     83207.50346162   -83126.73534861
  entropy T*S    EENTRO =         0.00808881
  eigenvalues    EBANDS =       -34.74565436
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08976822 eV

  energy without entropy =      -11.09785703  energy(sigma->0) =      -11.09246449
  exchange ACFDT corr.  =         0.00327448  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     32(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6443: real time      0.6493
    SETDIJ:  cpu time      1.2308: real time      1.2363
    TRIAL :  cpu time     21.7965: real time     21.9692
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.6722: real time     21.8433
    CHARGE:  cpu time      0.0893: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     45.4348: real time     45.7899

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5434937E-05  (-0.5435602E-05)
 number of electron      12.0000000 magnetization       0.2326265
 augmentation part       -0.0035161 magnetization       0.0002347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.52358284
  -Hartree energ DENC   =      -482.93913062
  -exchange      EXHF   =        26.34697562
  -V(xc)+E(xc)   XCENC  =       -66.95906264
  PAW double counting   =     83208.03827274   -83127.27016342
  entropy T*S    EENTRO =         0.00808908
  eigenvalues    EBANDS =       -34.74777183
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08977366 eV

  energy without entropy =      -11.09786274  energy(sigma->0) =      -11.09247002
  exchange ACFDT corr.  =         0.00327445  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1071


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5607       2 -70.3183       3 -70.3382       4 -70.6041
 
 
 
 E-fermi :   2.5815     XC(G=0):  -4.8078     alpha+bet : -8.1680

 Fermi energy:         2.5815134381

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2474      1.00000
      2     -10.0958      1.00000
      3      -8.0818      1.00000
      4      -5.5058      1.00000
      5      -2.1117      1.00000
      6       1.4109      1.00000
      7       4.4135     -0.00000
      8       6.4645     -0.00000
      9       6.5895     -0.00000
     10      10.6923      0.00000
     11      10.8264      0.00000
     12      15.6825      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4111      1.00000
      2      -9.2558      1.00000
      3      -7.2290      1.00000
      4      -4.6406      1.00000
      5      -1.2506      1.00000
      6       2.2764      1.02650
      7       5.1255     -0.00000
      8       7.1415     -0.00000
      9       7.2515     -0.00000
     10       9.2083      0.00000
     11      10.0097      0.00000
     12      11.3183      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4111      1.00000
      2      -9.2558      1.00000
      3      -7.2290      1.00000
      4      -4.6406      1.00000
      5      -1.2506      1.00000
      6       2.2764      1.02650
      7       5.1255     -0.00000
      8       7.1415     -0.00000
      9       7.2515     -0.00000
     10       9.2083      0.00000
     11      10.0097      0.00000
     12      11.3183      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4111      1.00000
      2      -9.2558      1.00000
      3      -7.2290      1.00000
      4      -4.6406      1.00000
      5      -1.2506      1.00000
      6       2.2764      1.02650
      7       5.1255     -0.00000
      8       7.1415     -0.00000
      9       7.2515     -0.00000
     10       9.2083      0.00000
     11      10.0097      0.00000
     12      11.3183      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8993      1.00000
      2      -6.7310      1.00000
      3      -4.6681      1.00000
      4      -2.0875      1.00000
      5       1.1581      1.00000
      6       2.2030      1.01111
      7       3.4035     -0.00000
      8       4.8910     -0.00000
      9       5.3598     -0.00000
     10       7.3153     -0.00000
     11       7.6758     -0.00000
     12       9.2508      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8993      1.00000
      2      -6.7310      1.00000
      3      -4.6681      1.00000
      4      -2.0875      1.00000
      5       1.1581      1.00000
      6       2.2030      1.01111
      7       3.4035     -0.00000
      8       4.8910     -0.00000
      9       5.3598     -0.00000
     10       7.3153     -0.00000
     11       7.6758     -0.00000
     12       9.2508      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8993      1.00000
      2      -6.7310      1.00000
      3      -4.6681      1.00000
      4      -2.0875      1.00000
      5       1.1581      1.00000
      6       2.2030      1.01111
      7       3.4035     -0.00000
      8       4.8910     -0.00000
      9       5.3598     -0.00000
     10       7.3153     -0.00000
     11       7.6758     -0.00000
     12       9.2509      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7179      1.00000
      2      -3.6982      1.00000
      3      -2.5485      1.00000
      4      -2.5371      1.00000
      5      -0.7721      1.00000
      6       0.0836      1.00000
      7       2.1827      1.00814
      8       2.4023      1.01070
      9       5.2000     -0.00000
     10       5.5728     -0.00000
     11       8.1740      0.00000
     12       8.8217      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7179      1.00000
      2      -3.6982      1.00000
      3      -2.5485      1.00000
      4      -2.5371      1.00000
      5      -0.7721      1.00000
      6       0.0836      1.00000
      7       2.1827      1.00814
      8       2.4023      1.01070
      9       5.2000     -0.00000
     10       5.5728     -0.00000
     11       8.1740      0.00000
     12       8.8217      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7179      1.00000
      2      -3.6982      1.00000
      3      -2.5485      1.00000
      4      -2.5371      1.00000
      5      -0.7721      1.00000
      6       0.0836      1.00000
      7       2.1827      1.00814
      8       2.4023      1.01070
      9       5.2000     -0.00000
     10       5.5728     -0.00000
     11       8.1740      0.00000
     12       8.8217      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7363      1.00000
      2      -7.5735      1.00000
      3      -5.5201      1.00000
      4      -2.9215      1.00000
      5       0.4494      1.00000
      6       3.8156     -0.00000
      7       5.8028     -0.00000
      8       6.2774     -0.00000
      9       6.8450     -0.00000
     10       7.1389     -0.00000
     11       7.2448     -0.00000
     12       8.6535      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7363      1.00000
      2      -7.5735      1.00000
      3      -5.5201      1.00000
      4      -2.9215      1.00000
      5       0.4494      1.00000
      6       3.8156     -0.00000
      7       5.8028     -0.00000
      8       6.2774     -0.00000
      9       6.8450     -0.00000
     10       7.1389     -0.00000
     11       7.2448     -0.00000
     12       8.6535      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7363      1.00000
      2      -7.5735      1.00000
      3      -5.5201      1.00000
      4      -2.9215      1.00000
      5       0.4494      1.00000
      6       3.8156     -0.00000
      7       5.8028     -0.00000
      8       6.2774     -0.00000
      9       6.8450     -0.00000
     10       7.1389     -0.00000
     11       7.2448     -0.00000
     12       8.6535      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3734      1.00000
      2      -4.2018      1.00000
      3      -2.1339      1.00000
      4      -0.4431      1.00000
      5       0.2785      1.00000
      6       1.1784      1.00000
      7       2.9823     -0.00789
      8       3.7716     -0.00000
      9       4.5310     -0.00000
     10       5.3109     -0.00000
     11       6.0505     -0.00000
     12       7.2651     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3734      1.00000
      2      -4.2018      1.00000
      3      -2.1339      1.00000
      4      -0.4431      1.00000
      5       0.2785      1.00000
      6       1.1784      1.00000
      7       2.9823     -0.00789
      8       3.7716     -0.00000
      9       4.5310     -0.00000
     10       5.3109     -0.00000
     11       6.0505     -0.00000
     12       7.2651     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3734      1.00000
      2      -4.2018      1.00000
      3      -2.1339      1.00000
      4      -0.4431      1.00000
      5       0.2785      1.00000
      6       1.1784      1.00000
      7       2.9823     -0.00789
      8       3.7716     -0.00000
      9       4.5310     -0.00000
     10       5.3109     -0.00000
     11       6.0505     -0.00000
     12       7.2651     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3734      1.00000
      2      -4.2018      1.00000
      3      -2.1339      1.00000
      4      -0.4431      1.00000
      5       0.2785      1.00000
      6       1.1784      1.00000
      7       2.9823     -0.00789
      8       3.7716     -0.00000
      9       4.5310     -0.00000
     10       5.3109     -0.00000
     11       6.0505     -0.00000
     12       7.2651     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3734      1.00000
      2      -4.2018      1.00000
      3      -2.1339      1.00000
      4      -0.4431      1.00000
      5       0.2785      1.00000
      6       1.1784      1.00000
      7       2.9823     -0.00789
      8       3.7716     -0.00000
      9       4.5310     -0.00000
     10       5.3109     -0.00000
     11       6.0505     -0.00000
     12       7.2651     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3734      1.00000
      2      -4.2018      1.00000
      3      -2.1339      1.00000
      4      -0.4431      1.00000
      5       0.2785      1.00000
      6       1.1784      1.00000
      7       2.9823     -0.00789
      8       3.7716     -0.00000
      9       4.5310     -0.00000
     10       5.3109     -0.00000
     11       6.0505     -0.00000
     12       7.2651     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1904      1.00000
      2      -1.1389      1.00000
      3      -1.1372      1.00000
      4      -0.1188      1.00000
      5      -0.1133      1.00000
      6      -0.0305      1.00000
      7       1.6924      1.00000
      8       1.7122      1.00000
      9       3.1798     -0.00010
     10       4.7550     -0.00000
     11       4.9937     -0.00000
     12       5.0049     -0.00000
 Fermi energy:         2.5815134381

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1529      1.00000
      2      -9.9881      1.00000
      3      -7.9519      1.00000
      4      -5.2754      1.00000
      5      -1.8769      1.00000
      6       2.0980      1.00166
      7       4.5236     -0.00000
      8       6.5340     -0.00000
      9       6.7284     -0.00000
     10      10.7966      0.00000
     11      10.9050      0.00000
     12      15.7284      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3196      1.00000
      2      -9.1530      1.00000
      3      -7.1090      1.00000
      4      -4.4272      1.00000
      5      -1.0495      1.00000
      6       2.8634     -0.03141
      7       5.2148     -0.00000
      8       7.1969     -0.00000
      9       7.3689     -0.00000
     10       9.2605      0.00000
     11      10.0630      0.00000
     12      11.3975      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3196      1.00000
      2      -9.1530      1.00000
      3      -7.1090      1.00000
      4      -4.4272      1.00000
      5      -1.0495      1.00000
      6       2.8634     -0.03141
      7       5.2148     -0.00000
      8       7.1969     -0.00000
      9       7.3689     -0.00000
     10       9.2605      0.00000
     11      10.0630      0.00000
     12      11.3975      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3196      1.00000
      2      -9.1530      1.00000
      3      -7.1090      1.00000
      4      -4.4272      1.00000
      5      -1.0495      1.00000
      6       2.8634     -0.03141
      7       5.2148     -0.00000
      8       7.1969     -0.00000
      9       7.3689     -0.00000
     10       9.2605      0.00000
     11      10.0630      0.00000
     12      11.3975      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8156      1.00000
      2      -6.6391      1.00000
      3      -4.5685      1.00000
      4      -1.9069      1.00000
      5       1.2612      1.00000
      6       2.3051      1.03237
      7       3.4751     -0.00000
      8       5.2050     -0.00000
      9       5.4310     -0.00000
     10       7.3542     -0.00000
     11       7.7852     -0.00000
     12       9.2769      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8156      1.00000
      2      -6.6391      1.00000
      3      -4.5685      1.00000
      4      -1.9069      1.00000
      5       1.2612      1.00000
      6       2.3051      1.03237
      7       3.4751     -0.00000
      8       5.2050     -0.00000
      9       5.4310     -0.00000
     10       7.3542     -0.00000
     11       7.7852     -0.00000
     12       9.2768      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8156      1.00000
      2      -6.6391      1.00000
      3      -4.5685      1.00000
      4      -1.9069      1.00000
      5       1.2612      1.00000
      6       2.3051      1.03237
      7       3.4751     -0.00000
      8       5.2050     -0.00000
      9       5.4310     -0.00000
     10       7.3542     -0.00000
     11       7.7852     -0.00000
     12       9.2768      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6578      1.00000
      2      -3.6126      1.00000
      3      -2.4842      1.00000
      4      -2.4420      1.00000
      5      -0.6943      1.00000
      6       0.1546      1.00000
      7       2.2833      1.02804
      8       2.6439      0.24999
      9       5.2857     -0.00000
     10       5.6737     -0.00000
     11       8.3591      0.00000
     12       9.0141      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6578      1.00000
      2      -3.6126      1.00000
      3      -2.4842      1.00000
      4      -2.4420      1.00000
      5      -0.6943      1.00000
      6       0.1546      1.00000
      7       2.2833      1.02804
      8       2.6439      0.24999
      9       5.2857     -0.00000
     10       5.6737     -0.00000
     11       8.3591      0.00000
     12       9.0141      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6578      1.00000
      2      -3.6126      1.00000
      3      -2.4842      1.00000
      4      -2.4420      1.00000
      5      -0.6943      1.00000
      6       0.1546      1.00000
      7       2.2833      1.02804
      8       2.6439      0.24999
      9       5.2857     -0.00000
     10       5.6737     -0.00000
     11       8.3591      0.00000
     12       9.0141      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6503      1.00000
      2      -7.4789      1.00000
      3      -5.4163      1.00000
      4      -2.7363      1.00000
      5       0.5927      1.00000
      6       4.2106     -0.00000
      7       5.8705     -0.00000
      8       6.3388     -0.00000
      9       6.8836     -0.00000
     10       7.1922     -0.00000
     11       7.3084     -0.00000
     12       8.6768      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6503      1.00000
      2      -7.4789      1.00000
      3      -5.4163      1.00000
      4      -2.7363      1.00000
      5       0.5927      1.00000
      6       4.2106     -0.00000
      7       5.8705     -0.00000
      8       6.3388     -0.00000
      9       6.8836     -0.00000
     10       7.1922     -0.00000
     11       7.3084     -0.00000
     12       8.6768      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6503      1.00000
      2      -7.4789      1.00000
      3      -5.4163      1.00000
      4      -2.7363      1.00000
      5       0.5927      1.00000
      6       4.2106     -0.00000
      7       5.8705     -0.00000
      8       6.3388     -0.00000
      9       6.8836     -0.00000
     10       7.1922     -0.00000
     11       7.3084     -0.00000
     12       8.6768      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2968      1.00000
      2      -4.1199      1.00000
      3      -2.0484      1.00000
      4      -0.3600      1.00000
      5       0.3615      1.00000
      6       1.2953      1.00000
      7       3.0473     -0.00240
      8       3.8547     -0.00000
      9       4.6304     -0.00000
     10       5.3936     -0.00000
     11       6.1511     -0.00000
     12       7.4673     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2968      1.00000
      2      -4.1199      1.00000
      3      -2.0484      1.00000
      4      -0.3600      1.00000
      5       0.3615      1.00000
      6       1.2953      1.00000
      7       3.0473     -0.00240
      8       3.8547     -0.00000
      9       4.6304     -0.00000
     10       5.3936     -0.00000
     11       6.1511     -0.00000
     12       7.4673     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2968      1.00000
      2      -4.1199      1.00000
      3      -2.0484      1.00000
      4      -0.3600      1.00000
      5       0.3615      1.00000
      6       1.2953      1.00000
      7       3.0473     -0.00240
      8       3.8547     -0.00000
      9       4.6304     -0.00000
     10       5.3936     -0.00000
     11       6.1511     -0.00000
     12       7.4673     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2968      1.00000
      2      -4.1199      1.00000
      3      -2.0484      1.00000
      4      -0.3600      1.00000
      5       0.3615      1.00000
      6       1.2953      1.00000
      7       3.0473     -0.00240
      8       3.8547     -0.00000
      9       4.6304     -0.00000
     10       5.3936     -0.00000
     11       6.1511     -0.00000
     12       7.4673     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2968      1.00000
      2      -4.1199      1.00000
      3      -2.0484      1.00000
      4      -0.3600      1.00000
      5       0.3615      1.00000
      6       1.2953      1.00000
      7       3.0473     -0.00240
      8       3.8547     -0.00000
      9       4.6304     -0.00000
     10       5.3936     -0.00000
     11       6.1511     -0.00000
     12       7.4673     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2968      1.00000
      2      -4.1199      1.00000
      3      -2.0484      1.00000
      4      -0.3600      1.00000
      5       0.3615      1.00000
      6       1.2953      1.00000
      7       3.0473     -0.00240
      8       3.8547     -0.00000
      9       4.6304     -0.00000
     10       5.3936     -0.00000
     11       6.1511     -0.00000
     12       7.4674     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1451      1.00000
      2      -1.0577      1.00000
      3      -1.0567      1.00000
      4      -0.0347      1.00000
      5      -0.0291      1.00000
      6       0.0111      1.00000
      7       1.7427      1.00000
      8       1.7610      1.00000
      9       3.2580     -0.00001
     10       4.8554     -0.00000
     11       5.1246     -0.00000
     12       5.1369     -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
  8.088  13.808  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000
 13.808  23.566  -0.000  -0.003  -0.000  -0.000  -0.008  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879   0.000  -0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.774  -0.000   0.000
 -0.005  -0.008  -0.000   5.470   0.000  -0.000  15.781   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.087  13.806   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.806  23.563   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.772  -0.000   0.000
 -0.005  -0.009  -0.000   5.469  -0.000  -0.000  15.779  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.772
 total augmentation occupancy for first ion, spin component:           1
115.863 -61.881  -0.000  -0.286  -0.000   0.000   0.011   0.000
-61.881  33.050   0.000   0.143   0.000  -0.000  -0.004  -0.000
 -0.000   0.000   2.066   0.000  -0.000  -0.320  -0.000   0.000
 -0.286   0.143   0.000   1.659  -0.000  -0.000  -0.254   0.000
 -0.000   0.000  -0.000  -0.000   2.066   0.000   0.000  -0.320
  0.000  -0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
  0.011  -0.004  -0.000  -0.254   0.000   0.000   0.039  -0.000
  0.000  -0.000   0.000   0.000  -0.320  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.049   0.020  -0.000   0.140   0.000   0.000  -0.021  -0.000
  0.020  -0.008   0.000  -0.074  -0.000  -0.000   0.011   0.000
 -0.000   0.000   0.016  -0.000   0.000  -0.003   0.000  -0.000
  0.140  -0.074  -0.000   0.166  -0.000   0.000  -0.024   0.000
  0.000  -0.000   0.000  -0.000   0.016  -0.000   0.000  -0.003
  0.000  -0.000  -0.003   0.000  -0.000   0.000  -0.000   0.000
 -0.021   0.011   0.000  -0.024   0.000  -0.000   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.003   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.8239: real time     17.9511
    FORNL :  cpu time      0.3054: real time      0.3095
    FORCOR:  cpu time      1.8725: real time      1.8830
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.224E-06 -.114E-05 0.152E+03   0.399E-13 0.279E-13 -.151E+03   0.432E-06 0.107E-05 -.810E+00
   -.179E-05 0.163E-05 0.487E+02   -.120E-12 -.740E-13 -.498E+02   0.193E-05 -.168E-05 0.107E+01
   -.118E-05 0.193E-05 -.489E+02   0.122E-12 0.742E-13 0.499E+02   0.130E-05 -.209E-05 -.104E+01
   0.591E-06 -.663E-06 -.152E+03   -.411E-13 -.233E-13 0.151E+03   -.447E-06 0.557E-06 0.780E+00
 -----------------------------------------------------------------------------------------------
   -.262E-05 0.195E-05 -.271E-01   0.721E-15 0.484E-14 0.000E+00   0.322E-05 -.214E-05 -.133E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.021062
      1.42873      0.82488      2.36104        -0.000000     -0.000000     -0.001018
      2.85746      1.64976      4.77525         0.000001      0.000000      0.004323
      0.00000      0.00000      7.14280        -0.000000     -0.000000      0.017757
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000000     -0.028568


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08977366 eV

  energy  without entropy=      -11.09786274  energy(sigma->0) =      -11.09247002
 
 d Force = 0.8489698E-05[ 0.767E-05, 0.931E-05]  d Energy = 0.7808136E-05 0.682E-06
 d Force = 0.6323239E-01[ 0.632E-01, 0.632E-01]  d Ewald  = 0.6323239E-01 0.131E-11


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


    POTLOK:  cpu time      1.8647: real time      1.8753


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.162E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0908
 eigenvalue spectrum of G is  0.0908


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


    WAVPRE:  cpu time      0.0053: real time      0.0535
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0165: real time      0.0166
    POTLOK:  cpu time      1.8737: real time      1.8851
    EDDIAG:  cpu time     21.7366: real time     21.9073
    CHARGE:  cpu time      0.0889: real time      0.0899
 writing wavefunctions
     LOOP+:  cpu time    257.5091: real time    259.7079


--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6457: real time      0.6510
    SETDIJ:  cpu time      1.2306: real time      1.2359
    TRIAL :  cpu time     21.7842: real time     21.9572
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0893: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.7526: real time     23.9378

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9766793E-03  (-0.3091667E-02)
 number of electron      12.0000000 magnetization       0.2327111
 augmentation part       -0.0035197 magnetization       0.0002350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.43851741
  -Hartree energ DENC   =      -482.89793642
  -exchange      EXHF   =        26.34671006
  -V(xc)+E(xc)   XCENC  =       -66.95914685
  PAW double counting   =     83205.62722346   -83124.85908401
  entropy T*S    EENTRO =         0.00809688
  eigenvalues    EBANDS =       -34.70260603
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08879154 eV

  energy without entropy =      -11.09688842  energy(sigma->0) =      -11.09149050
  exchange ACFDT corr.  =         0.00328206  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6487
    SETDIJ:  cpu time      1.2222: real time      1.2273
    TRIAL :  cpu time     21.7729: real time     21.9454
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0890: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.7291: real time     23.9129

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6755985E-03  (-0.8693248E-04)
 number of electron      12.0000000 magnetization       0.2326997
 augmentation part       -0.0035195 magnetization       0.0002348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.43851741
  -Hartree energ DENC   =      -482.87003562
  -exchange      EXHF   =        26.34656269
  -V(xc)+E(xc)   XCENC  =       -66.95920188
  PAW double counting   =     83205.61048483   -83124.84235512
  entropy T*S    EENTRO =         0.00809756
  eigenvalues    EBANDS =       -34.73096949
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08946714 eV

  energy without entropy =      -11.09756470  energy(sigma->0) =      -11.09216633
  exchange ACFDT corr.  =         0.00328154  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     33(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6441: real time      0.6490
    SETDIJ:  cpu time      1.2313: real time      1.2369
    TRIAL :  cpu time     21.7481: real time     21.9205
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.7141: real time     23.8980

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7980420E-04  (-0.7897743E-03)
 number of electron      12.0000000 magnetization       0.2326951
 augmentation part       -0.0035195 magnetization       0.0002347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.43851741
  -Hartree energ DENC   =      -482.84822929
  -exchange      EXHF   =        26.34641526
  -V(xc)+E(xc)   XCENC  =       -66.95925427
  PAW double counting   =     83205.56112936   -83124.79298554
  entropy T*S    EENTRO =         0.00809844
  eigenvalues    EBANDS =       -34.75267057
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08954694 eV

  energy without entropy =      -11.09764538  energy(sigma->0) =      -11.09224642
  exchange ACFDT corr.  =         0.00328138  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     33(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6491
    SETDIJ:  cpu time      1.2315: real time      1.2368
    TRIAL :  cpu time     21.7785: real time     21.9536
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0885: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     23.7438: real time     23.9304

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1433041E-03  (-0.4667045E-04)
 number of electron      12.0000000 magnetization       0.2327025
 augmentation part       -0.0035196 magnetization       0.0002346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.43851741
  -Hartree energ DENC   =      -482.84494728
  -exchange      EXHF   =        26.34634556
  -V(xc)+E(xc)   XCENC  =       -66.95927873
  PAW double counting   =     83205.73416397   -83124.96601268
  entropy T*S    EENTRO =         0.00809743
  eigenvalues    EBANDS =       -34.75601008
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08969025 eV

  energy without entropy =      -11.09778768  energy(sigma->0) =      -11.09238939
  exchange ACFDT corr.  =         0.00328158  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     33(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6443: real time      0.6495
    SETDIJ:  cpu time      1.2270: real time      1.2325
    TRIAL :  cpu time     21.7635: real time     21.9352
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0894: real time      0.0905
    --------------------------------------------
      LOOP:  cpu time     23.7258: real time     23.9090

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4098259E-04  (-0.1997702E-03)
 number of electron      12.0000000 magnetization       0.2327113
 augmentation part       -0.0035197 magnetization       0.0002345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.43851741
  -Hartree energ DENC   =      -482.85259267
  -exchange      EXHF   =        26.34636057
  -V(xc)+E(xc)   XCENC  =       -66.95927554
  PAW double counting   =     83206.12615677   -83125.35800159
  entropy T*S    EENTRO =         0.00809620
  eigenvalues    EBANDS =       -34.74842676
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08973123 eV

  energy without entropy =      -11.09782743  energy(sigma->0) =      -11.09242996
  exchange ACFDT corr.  =         0.00328132  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     33(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6483
    SETDIJ:  cpu time      1.2239: real time      1.2294
    TRIAL :  cpu time     21.7878: real time     21.9598
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.7456: real time     23.9291

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2918574E-04  (-0.1844549E-04)
 number of electron      12.0000000 magnetization       0.2327131
 augmentation part       -0.0035198 magnetization       0.0002344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.43851741
  -Hartree energ DENC   =      -482.85930361
  -exchange      EXHF   =        26.34639764
  -V(xc)+E(xc)   XCENC  =       -66.95926540
  PAW double counting   =     83206.67587078   -83125.90772557
  entropy T*S    EENTRO =         0.00809626
  eigenvalues    EBANDS =       -34.74178102
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08976042 eV

  energy without entropy =      -11.09785667  energy(sigma->0) =      -11.09245917
  exchange ACFDT corr.  =         0.00328100  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     33(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6443: real time      0.6494
    SETDIJ:  cpu time      1.2227: real time      1.2278
    TRIAL :  cpu time     21.7994: real time     21.9724
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0898: real time      0.0908
    --------------------------------------------
      LOOP:  cpu time     23.7578: real time     23.9419

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1559926E-04  (-0.5118153E-04)
 number of electron      12.0000000 magnetization       0.2327115
 augmentation part       -0.0035197 magnetization       0.0002344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.43851741
  -Hartree energ DENC   =      -482.86050589
  -exchange      EXHF   =        26.34641738
  -V(xc)+E(xc)   XCENC  =       -66.95925903
  PAW double counting   =     83207.16966370   -83126.40152526
  entropy T*S    EENTRO =         0.00809686
  eigenvalues    EBANDS =       -34.74061374
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08977602 eV

  energy without entropy =      -11.09787288  energy(sigma->0) =      -11.09247497
  exchange ACFDT corr.  =         0.00328105  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     33(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6489
    SETDIJ:  cpu time      1.2202: real time      1.2256
    TRIAL :  cpu time     21.7995: real time     21.9712
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.6378: real time     21.8088
    CHARGE:  cpu time      0.0890: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     45.3917: real time     45.7459

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5999987E-05  (-0.6181309E-05)
 number of electron      12.0000000 magnetization       0.2327116
 augmentation part       -0.0035195 magnetization       0.0002345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.43851741
  -Hartree energ DENC   =      -482.85833680
  -exchange      EXHF   =        26.34642004
  -V(xc)+E(xc)   XCENC  =       -66.95925775
  PAW double counting   =     83207.63152465   -83126.86338866
  entropy T*S    EENTRO =         0.00809702
  eigenvalues    EBANDS =       -34.74279053
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08978202 eV

  energy without entropy =      -11.09787903  energy(sigma->0) =      -11.09248102
  exchange ACFDT corr.  =         0.00328125  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1015


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5984       2 -70.3359       3 -70.3203       4 -70.5661
 
 
 
 E-fermi :   2.5812     XC(G=0):  -4.8080     alpha+bet : -8.1680

 Fermi energy:         2.5812294261

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2468      1.00000
      2     -10.0950      1.00000
      3      -8.0813      1.00000
      4      -5.5061      1.00000
      5      -2.1116      1.00000
      6       1.4105      1.00000
      7       4.4130     -0.00000
      8       6.4642     -0.00000
      9       6.5890     -0.00000
     10      10.6919      0.00000
     11      10.8262      0.00000
     12      15.6827      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4105      1.00000
      2      -9.2550      1.00000
      3      -7.2286      1.00000
      4      -4.6409      1.00000
      5      -1.2506      1.00000
      6       2.2760      1.02647
      7       5.1250     -0.00000
      8       7.1413     -0.00000
      9       7.2510     -0.00000
     10       9.2087      0.00000
     11      10.0104      0.00000
     12      11.3180      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4105      1.00000
      2      -9.2550      1.00000
      3      -7.2286      1.00000
      4      -4.6409      1.00000
      5      -1.2506      1.00000
      6       2.2760      1.02647
      7       5.1250     -0.00000
      8       7.1413     -0.00000
      9       7.2510     -0.00000
     10       9.2087      0.00000
     11      10.0104      0.00000
     12      11.3180      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4105      1.00000
      2      -9.2550      1.00000
      3      -7.2286      1.00000
      4      -4.6409      1.00000
      5      -1.2506      1.00000
      6       2.2760      1.02647
      7       5.1250     -0.00000
      8       7.1413     -0.00000
      9       7.2510     -0.00000
     10       9.2087      0.00000
     11      10.0104      0.00000
     12      11.3180      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8987      1.00000
      2      -6.7303      1.00000
      3      -4.6677      1.00000
      4      -2.0877      1.00000
      5       1.1582      1.00000
      6       2.2034      1.01126
      7       3.4041     -0.00000
      8       4.8907     -0.00000
      9       5.3602     -0.00000
     10       7.3148     -0.00000
     11       7.6755     -0.00000
     12       9.2503      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8987      1.00000
      2      -6.7303      1.00000
      3      -4.6677      1.00000
      4      -2.0877      1.00000
      5       1.1582      1.00000
      6       2.2034      1.01126
      7       3.4041     -0.00000
      8       4.8907     -0.00000
      9       5.3602     -0.00000
     10       7.3148     -0.00000
     11       7.6755     -0.00000
     12       9.2504      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8987      1.00000
      2      -6.7303      1.00000
      3      -4.6677      1.00000
      4      -2.0877      1.00000
      5       1.1582      1.00000
      6       2.2034      1.01126
      7       3.4041     -0.00000
      8       4.8907     -0.00000
      9       5.3602     -0.00000
     10       7.3148     -0.00000
     11       7.6755     -0.00000
     12       9.2506      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7174      1.00000
      2      -3.6976      1.00000
      3      -2.5487      1.00000
      4      -2.5354      1.00000
      5      -0.7716      1.00000
      6       0.0840      1.00000
      7       2.1824      1.00816
      8       2.4020      1.01067
      9       5.2002     -0.00000
     10       5.5728     -0.00000
     11       8.1736      0.00000
     12       8.8215      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7174      1.00000
      2      -3.6976      1.00000
      3      -2.5487      1.00000
      4      -2.5354      1.00000
      5      -0.7716      1.00000
      6       0.0840      1.00000
      7       2.1824      1.00816
      8       2.4020      1.01067
      9       5.2002     -0.00000
     10       5.5728     -0.00000
     11       8.1736      0.00000
     12       8.8215      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7174      1.00000
      2      -3.6976      1.00000
      3      -2.5487      1.00000
      4      -2.5354      1.00000
      5      -0.7716      1.00000
      6       0.0840      1.00000
      7       2.1824      1.00816
      8       2.4020      1.01067
      9       5.2002     -0.00000
     10       5.5728     -0.00000
     11       8.1736      0.00000
     12       8.8215      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7357      1.00000
      2      -7.5727      1.00000
      3      -5.5197      1.00000
      4      -2.9218      1.00000
      5       0.4495      1.00000
      6       3.8153     -0.00000
      7       5.8031     -0.00000
      8       6.2778     -0.00000
      9       6.8448     -0.00000
     10       7.1391     -0.00000
     11       7.2459     -0.00000
     12       8.6528      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7357      1.00000
      2      -7.5727      1.00000
      3      -5.5197      1.00000
      4      -2.9218      1.00000
      5       0.4495      1.00000
      6       3.8153     -0.00000
      7       5.8031     -0.00000
      8       6.2778     -0.00000
      9       6.8448     -0.00000
     10       7.1391     -0.00000
     11       7.2459     -0.00000
     12       8.6528      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7357      1.00000
      2      -7.5727      1.00000
      3      -5.5197      1.00000
      4      -2.9218      1.00000
      5       0.4495      1.00000
      6       3.8153     -0.00000
      7       5.8031     -0.00000
      8       6.2778     -0.00000
      9       6.8448     -0.00000
     10       7.1391     -0.00000
     11       7.2459     -0.00000
     12       8.6528      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3729      1.00000
      2      -4.2010      1.00000
      3      -2.1335      1.00000
      4      -0.4427      1.00000
      5       0.2788      1.00000
      6       1.1787      1.00000
      7       2.9826     -0.00782
      8       3.7718     -0.00000
      9       4.5314     -0.00000
     10       5.3111     -0.00000
     11       6.0507     -0.00000
     12       7.2647     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3729      1.00000
      2      -4.2010      1.00000
      3      -2.1335      1.00000
      4      -0.4427      1.00000
      5       0.2788      1.00000
      6       1.1787      1.00000
      7       2.9826     -0.00782
      8       3.7718     -0.00000
      9       4.5314     -0.00000
     10       5.3111     -0.00000
     11       6.0507     -0.00000
     12       7.2647     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3729      1.00000
      2      -4.2010      1.00000
      3      -2.1335      1.00000
      4      -0.4427      1.00000
      5       0.2788      1.00000
      6       1.1787      1.00000
      7       2.9826     -0.00782
      8       3.7718     -0.00000
      9       4.5314     -0.00000
     10       5.3111     -0.00000
     11       6.0507     -0.00000
     12       7.2647     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3729      1.00000
      2      -4.2010      1.00000
      3      -2.1335      1.00000
      4      -0.4427      1.00000
      5       0.2788      1.00000
      6       1.1787      1.00000
      7       2.9826     -0.00782
      8       3.7718     -0.00000
      9       4.5314     -0.00000
     10       5.3111     -0.00000
     11       6.0507     -0.00000
     12       7.2647     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3729      1.00000
      2      -4.2010      1.00000
      3      -2.1335      1.00000
      4      -0.4427      1.00000
      5       0.2788      1.00000
      6       1.1787      1.00000
      7       2.9826     -0.00782
      8       3.7718     -0.00000
      9       4.5314     -0.00000
     10       5.3111     -0.00000
     11       6.0507     -0.00000
     12       7.2647     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3729      1.00000
      2      -4.2010      1.00000
      3      -2.1335      1.00000
      4      -0.4427      1.00000
      5       0.2788      1.00000
      6       1.1787      1.00000
      7       2.9826     -0.00782
      8       3.7718     -0.00000
      9       4.5314     -0.00000
     10       5.3111     -0.00000
     11       6.0507     -0.00000
     12       7.2647     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1899      1.00000
      2      -1.1376      1.00000
      3      -1.1375      1.00000
      4      -0.1233      1.00000
      5      -0.1073      1.00000
      6      -0.0296      1.00000
      7       1.6960      1.00000
      8       1.7094      1.00000
      9       3.1802     -0.00010
     10       4.7546     -0.00000
     11       4.9976     -0.00000
     12       5.0005     -0.00000
 Fermi energy:         2.5812294261

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1523      1.00000
      2      -9.9873      1.00000
      3      -7.9514      1.00000
      4      -5.2756      1.00000
      5      -1.8768      1.00000
      6       2.0977      1.00166
      7       4.5232     -0.00000
      8       6.5338     -0.00000
      9       6.7279     -0.00000
     10      10.7963      0.00000
     11      10.9048      0.00000
     12      15.7271      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3190      1.00000
      2      -9.1522      1.00000
      3      -7.1085      1.00000
      4      -4.4273      1.00000
      5      -1.0494      1.00000
      6       2.8631     -0.03143
      7       5.2143     -0.00000
      8       7.1967     -0.00000
      9       7.3685     -0.00000
     10       9.2609      0.00000
     11      10.0638      0.00000
     12      11.3972      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3190      1.00000
      2      -9.1522      1.00000
      3      -7.1085      1.00000
      4      -4.4273      1.00000
      5      -1.0494      1.00000
      6       2.8631     -0.03143
      7       5.2143     -0.00000
      8       7.1967     -0.00000
      9       7.3685     -0.00000
     10       9.2609      0.00000
     11      10.0638      0.00000
     12      11.3972      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3190      1.00000
      2      -9.1522      1.00000
      3      -7.1085      1.00000
      4      -4.4273      1.00000
      5      -1.0494      1.00000
      6       2.8631     -0.03143
      7       5.2143     -0.00000
      8       7.1967     -0.00000
      9       7.3685     -0.00000
     10       9.2609      0.00000
     11      10.0638      0.00000
     12      11.3972      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8150      1.00000
      2      -6.6383      1.00000
      3      -4.5680      1.00000
      4      -1.9071      1.00000
      5       1.2615      1.00000
      6       2.3055      1.03254
      7       3.4758     -0.00000
      8       5.2048     -0.00000
      9       5.4314     -0.00000
     10       7.3538     -0.00000
     11       7.7850     -0.00000
     12       9.2767      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8150      1.00000
      2      -6.6383      1.00000
      3      -4.5680      1.00000
      4      -1.9071      1.00000
      5       1.2615      1.00000
      6       2.3055      1.03254
      7       3.4758     -0.00000
      8       5.2048     -0.00000
      9       5.4314     -0.00000
     10       7.3538     -0.00000
     11       7.7850     -0.00000
     12       9.2766      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8150      1.00000
      2      -6.6383      1.00000
      3      -4.5680      1.00000
      4      -1.9071      1.00000
      5       1.2615      1.00000
      6       2.3055      1.03254
      7       3.4758     -0.00000
      8       5.2048     -0.00000
      9       5.4314     -0.00000
     10       7.3538     -0.00000
     11       7.7850     -0.00000
     12       9.2767      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6573      1.00000
      2      -3.6119      1.00000
      3      -2.4836      1.00000
      4      -2.4410      1.00000
      5      -0.6937      1.00000
      6       0.1550      1.00000
      7       2.2831      1.02806
      8       2.6438      0.24905
      9       5.2859     -0.00000
     10       5.6738     -0.00000
     11       8.3588      0.00000
     12       9.0140      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6573      1.00000
      2      -3.6119      1.00000
      3      -2.4836      1.00000
      4      -2.4410      1.00000
      5      -0.6937      1.00000
      6       0.1550      1.00000
      7       2.2831      1.02806
      8       2.6438      0.24906
      9       5.2859     -0.00000
     10       5.6738     -0.00000
     11       8.3588      0.00000
     12       9.0140      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6573      1.00000
      2      -3.6119      1.00000
      3      -2.4836      1.00000
      4      -2.4410      1.00000
      5      -0.6937      1.00000
      6       0.1550      1.00000
      7       2.2831      1.02806
      8       2.6438      0.24905
      9       5.2859     -0.00000
     10       5.6738     -0.00000
     11       8.3588      0.00000
     12       9.0140      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6497      1.00000
      2      -7.4781      1.00000
      3      -5.4158      1.00000
      4      -2.7365      1.00000
      5       0.5928      1.00000
      6       4.2103     -0.00000
      7       5.8708     -0.00000
      8       6.3392     -0.00000
      9       6.8834     -0.00000
     10       7.1925     -0.00000
     11       7.3095     -0.00000
     12       8.6759      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6497      1.00000
      2      -7.4781      1.00000
      3      -5.4158      1.00000
      4      -2.7365      1.00000
      5       0.5928      1.00000
      6       4.2103     -0.00000
      7       5.8708     -0.00000
      8       6.3392     -0.00000
      9       6.8834     -0.00000
     10       7.1925     -0.00000
     11       7.3095     -0.00000
     12       8.6759      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6497      1.00000
      2      -7.4781      1.00000
      3      -5.4158      1.00000
      4      -2.7365      1.00000
      5       0.5928      1.00000
      6       4.2103     -0.00000
      7       5.8708     -0.00000
      8       6.3392     -0.00000
      9       6.8834     -0.00000
     10       7.1925     -0.00000
     11       7.3095     -0.00000
     12       8.6759      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2962      1.00000
      2      -4.1191      1.00000
      3      -2.0479      1.00000
      4      -0.3595      1.00000
      5       0.3619      1.00000
      6       1.2957      1.00000
      7       3.0478     -0.00237
      8       3.8550     -0.00000
      9       4.6308     -0.00000
     10       5.3938     -0.00000
     11       6.1513     -0.00000
     12       7.4669     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2962      1.00000
      2      -4.1191      1.00000
      3      -2.0479      1.00000
      4      -0.3595      1.00000
      5       0.3619      1.00000
      6       1.2957      1.00000
      7       3.0478     -0.00237
      8       3.8550     -0.00000
      9       4.6308     -0.00000
     10       5.3938     -0.00000
     11       6.1513     -0.00000
     12       7.4669     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2962      1.00000
      2      -4.1191      1.00000
      3      -2.0479      1.00000
      4      -0.3595      1.00000
      5       0.3619      1.00000
      6       1.2957      1.00000
      7       3.0478     -0.00237
      8       3.8550     -0.00000
      9       4.6308     -0.00000
     10       5.3938     -0.00000
     11       6.1513     -0.00000
     12       7.4669     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2962      1.00000
      2      -4.1191      1.00000
      3      -2.0479      1.00000
      4      -0.3595      1.00000
      5       0.3619      1.00000
      6       1.2957      1.00000
      7       3.0478     -0.00237
      8       3.8550     -0.00000
      9       4.6308     -0.00000
     10       5.3938     -0.00000
     11       6.1513     -0.00000
     12       7.4669     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2962      1.00000
      2      -4.1191      1.00000
      3      -2.0479      1.00000
      4      -0.3595      1.00000
      5       0.3619      1.00000
      6       1.2957      1.00000
      7       3.0478     -0.00237
      8       3.8550     -0.00000
      9       4.6308     -0.00000
     10       5.3938     -0.00000
     11       6.1513     -0.00000
     12       7.4669     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2962      1.00000
      2      -4.1191      1.00000
      3      -2.0479      1.00000
      4      -0.3595      1.00000
      5       0.3619      1.00000
      6       1.2957      1.00000
      7       3.0478     -0.00237
      8       3.8550     -0.00000
      9       4.6308     -0.00000
     10       5.3938     -0.00000
     11       6.1513     -0.00000
     12       7.4670     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1446      1.00000
      2      -1.0567      1.00000
      3      -1.0565      1.00000
      4      -0.0383      1.00000
      5      -0.0239      1.00000
      6       0.0120      1.00000
      7       1.7455      1.00000
      8       1.7591      1.00000
      9       3.2584     -0.00001
     10       4.8551     -0.00000
     11       5.1303     -0.00000
     12       5.1310     -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
  8.089  13.810   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.810  23.570   0.000  -0.003  -0.000   0.000  -0.008  -0.000
  0.000   0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879   0.000  -0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.008  -0.000   5.470   0.000  -0.000  15.782   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.088  13.808   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.808  23.567   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.773  -0.000   0.000
 -0.005  -0.009  -0.000   5.469  -0.000  -0.000  15.780  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.773
 total augmentation occupancy for first ion, spin component:           1
115.856 -61.878  -0.000  -0.285  -0.000   0.000   0.011   0.000
-61.878  33.049   0.000   0.143   0.000  -0.000  -0.004  -0.000
 -0.000   0.000   2.065   0.000  -0.000  -0.320  -0.000   0.000
 -0.285   0.143   0.000   1.658  -0.000  -0.000  -0.254   0.000
 -0.000   0.000  -0.000  -0.000   2.065   0.000   0.000  -0.320
  0.000  -0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
  0.011  -0.004  -0.000  -0.254   0.000   0.000   0.039  -0.000
  0.000  -0.000   0.000   0.000  -0.320  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.049   0.020  -0.000   0.139   0.000   0.000  -0.021  -0.000
  0.020  -0.008   0.000  -0.074  -0.000  -0.000   0.011   0.000
 -0.000   0.000   0.016   0.000   0.000  -0.003  -0.000  -0.000
  0.139  -0.074   0.000   0.166  -0.000  -0.000  -0.024   0.000
  0.000  -0.000   0.000  -0.000   0.016  -0.000   0.000  -0.003
  0.000  -0.000  -0.003  -0.000  -0.000   0.000  -0.000   0.000
 -0.021   0.011  -0.000  -0.024   0.000  -0.000   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.003   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.8688: real time     17.9961
    FORNL :  cpu time      0.3043: real time      0.3083
    FORCOR:  cpu time      1.8647: real time      1.8750
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.137E-06 -.126E-05 0.152E+03   0.446E-13 0.274E-13 -.151E+03   0.494E-07 0.114E-05 -.810E+00
   -.835E-06 0.497E-06 0.487E+02   -.123E-12 -.705E-13 -.497E+02   0.852E-06 -.413E-06 0.106E+01
   -.227E-06 0.824E-06 -.489E+02   0.116E-12 0.759E-13 0.499E+02   0.187E-06 -.102E-05 -.104E+01
   0.819E-06 -.617E-06 -.152E+03   -.371E-13 -.279E-13 0.151E+03   -.661E-06 0.387E-06 0.779E+00
 -----------------------------------------------------------------------------------------------
   -.159E-06 -.564E-06 0.328E-01   0.721E-15 0.484E-14 0.284E-13   0.427E-06 0.931E-07 -.584E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000     -0.032251
      1.42873      0.82488      2.36115        -0.000001     -0.000000      0.011075
      2.85746      1.64976      4.77555         0.000001      0.000000      0.016414
      0.00000      0.00000      7.14329        -0.000000     -0.000000      0.004762
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.026760


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08978202 eV

  energy  without entropy=      -11.09787903  energy(sigma->0) =      -11.09248102
 
 d Force = 0.9281228E-05[ 0.852E-05, 0.100E-04]  d Energy = 0.8360221E-05 0.921E-06
 d Force = 0.8506543E-01[ 0.851E-01, 0.851E-01]  d Ewald  = 0.8506543E-01-0.693E-11


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


    POTLOK:  cpu time      1.8721: real time      1.8829


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.200E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0687
 eigenvalue spectrum of G is  0.0687


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


    WAVPRE:  cpu time      0.0053: real time      0.0546
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0164: real time      0.0165
    POTLOK:  cpu time      1.8633: real time      1.8740
    EDDIAG:  cpu time     21.6763: real time     21.8488
    CHARGE:  cpu time      0.0885: real time      0.0894
 writing wavefunctions
     LOOP+:  cpu time    257.3179: real time    259.5377


--------------------------------------- Iteration     34(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6464: real time      0.6514
    SETDIJ:  cpu time      1.2287: real time      1.2343
    TRIAL :  cpu time     21.7661: real time     21.9384
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0889: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     23.7329: real time     23.9174

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1132660E-02  (-0.3571482E-02)
 number of electron      12.0000000 magnetization       0.2327633
 augmentation part       -0.0035219 magnetization       0.0002347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.38531521
  -Hartree energ DENC   =      -482.83570676
  -exchange      EXHF   =        26.34628839
  -V(xc)+E(xc)   XCENC  =       -66.95930000
  PAW double counting   =     83206.55050102   -83125.78235120
  entropy T*S    EENTRO =         0.00810279
  eigenvalues    EBANDS =       -34.71092155
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08864336 eV

  energy without entropy =      -11.09674614  energy(sigma->0) =      -11.09134428
  exchange ACFDT corr.  =         0.00328458  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6488
    SETDIJ:  cpu time      1.2222: real time      1.2275
    TRIAL :  cpu time     21.7672: real time     21.9379
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0897: real time      0.0906
    --------------------------------------------
      LOOP:  cpu time     23.7241: real time     23.9063

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7826197E-03  (-0.9712143E-04)
 number of electron      12.0000000 magnetization       0.2327553
 augmentation part       -0.0035217 magnetization       0.0002346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.38531521
  -Hartree energ DENC   =      -482.81543310
  -exchange      EXHF   =        26.34615477
  -V(xc)+E(xc)   XCENC  =       -66.95934384
  PAW double counting   =     83206.30375294   -83125.53558626
  entropy T*S    EENTRO =         0.00810319
  eigenvalues    EBANDS =       -34.73182165
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08942598 eV

  energy without entropy =      -11.09752917  energy(sigma->0) =      -11.09212704
  exchange ACFDT corr.  =         0.00328601  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     34(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6490
    SETDIJ:  cpu time      1.2231: real time      1.2285
    TRIAL :  cpu time     21.7822: real time     21.9558
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0894: real time      0.0906
    --------------------------------------------
      LOOP:  cpu time     23.7399: real time     23.9254

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8911124E-04  (-0.9142058E-03)
 number of electron      12.0000000 magnetization       0.2327617
 augmentation part       -0.0035216 magnetization       0.0002346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.38531521
  -Hartree energ DENC   =      -482.79982195
  -exchange      EXHF   =        26.34606292
  -V(xc)+E(xc)   XCENC  =       -66.95937696
  PAW double counting   =     83206.42456644   -83125.65639902
  entropy T*S    EENTRO =         0.00810153
  eigenvalues    EBANDS =       -34.74739806
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08951509 eV

  energy without entropy =      -11.09761662  energy(sigma->0) =      -11.09221560
  exchange ACFDT corr.  =         0.00328585  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     34(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6486
    SETDIJ:  cpu time      1.2291: real time      1.2346
    TRIAL :  cpu time     21.8193: real time     21.9933
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0892: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.7825: real time     23.9681

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1692534E-03  (-0.4931962E-04)
 number of electron      12.0000000 magnetization       0.2327664
 augmentation part       -0.0035215 magnetization       0.0002345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.38531521
  -Hartree energ DENC   =      -482.79774768
  -exchange      EXHF   =        26.34603838
  -V(xc)+E(xc)   XCENC  =       -66.95938839
  PAW double counting   =     83206.82636361   -83126.05819747
  entropy T*S    EENTRO =         0.00810108
  eigenvalues    EBANDS =       -34.74960268
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08968434 eV

  energy without entropy =      -11.09778542  energy(sigma->0) =      -11.09238470
  exchange ACFDT corr.  =         0.00328522  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     34(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6487
    SETDIJ:  cpu time      1.2270: real time      1.2323
    TRIAL :  cpu time     21.8297: real time     22.0033
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0896: real time      0.0905
    --------------------------------------------
      LOOP:  cpu time     23.7913: real time     23.9762

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4364140E-04  (-0.2326582E-03)
 number of electron      12.0000000 magnetization       0.2327681
 augmentation part       -0.0035214 magnetization       0.0002344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.38531521
  -Hartree energ DENC   =      -482.80359572
  -exchange      EXHF   =        26.34604999
  -V(xc)+E(xc)   XCENC  =       -66.95938515
  PAW double counting   =     83207.30256854   -83126.53440751
  entropy T*S    EENTRO =         0.00810148
  eigenvalues    EBANDS =       -34.74380757
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08972798 eV

  energy without entropy =      -11.09782947  energy(sigma->0) =      -11.09242848
  exchange ACFDT corr.  =         0.00328514  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     34(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6490
    SETDIJ:  cpu time      1.2265: real time      1.2319
    TRIAL :  cpu time     21.7888: real time     21.9616
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0892: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.7497: real time     23.9340

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3531099E-04  (-0.1987518E-04)
 number of electron      12.0000000 magnetization       0.2327703
 augmentation part       -0.0035213 magnetization       0.0002344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.38531521
  -Hartree energ DENC   =      -482.80856445
  -exchange      EXHF   =        26.34606509
  -V(xc)+E(xc)   XCENC  =       -66.95937947
  PAW double counting   =     83207.72008695   -83126.95192706
  entropy T*S    EENTRO =         0.00810143
  eigenvalues    EBANDS =       -34.73889419
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08976329 eV

  energy without entropy =      -11.09786472  energy(sigma->0) =      -11.09246377
  exchange ACFDT corr.  =         0.00328538  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     34(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6486
    SETDIJ:  cpu time      1.2312: real time      1.2367
    TRIAL :  cpu time     21.7906: real time     21.9624
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0896: real time      0.0905
    --------------------------------------------
      LOOP:  cpu time     23.7564: real time     23.9396

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1694016E-04  (-0.5976165E-04)
 number of electron      12.0000000 magnetization       0.2327718
 augmentation part       -0.0035211 magnetization       0.0002345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.38531521
  -Hartree energ DENC   =      -482.80930272
  -exchange      EXHF   =        26.34607663
  -V(xc)+E(xc)   XCENC  =       -66.95937583
  PAW double counting   =     83208.18337338   -83127.41521418
  entropy T*S    EENTRO =         0.00810128
  eigenvalues    EBANDS =       -34.73818731
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08978023 eV

  energy without entropy =      -11.09788152  energy(sigma->0) =      -11.09248066
  exchange ACFDT corr.  =         0.00328540  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     34(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6484
    SETDIJ:  cpu time      1.2210: real time      1.2265
    TRIAL :  cpu time     21.8068: real time     21.9797
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.6833: real time     21.8553
    CHARGE:  cpu time      0.0892: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     45.4450: real time     45.8015

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7405964E-05  (-0.6696157E-05)
 number of electron      12.0000000 magnetization       0.2327715
 augmentation part       -0.0035209 magnetization       0.0002345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.38531521
  -Hartree energ DENC   =      -482.80747671
  -exchange      EXHF   =        26.34607836
  -V(xc)+E(xc)   XCENC  =       -66.95937560
  PAW double counting   =     83208.67508803   -83127.90693290
  entropy T*S    EENTRO =         0.00810154
  eigenvalues    EBANDS =       -34.74001977
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08978764 eV

  energy without entropy =      -11.09788918  energy(sigma->0) =      -11.09248815
  exchange ACFDT corr.  =         0.00328535  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1050


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5580       2 -70.3169       3 -70.3391       4 -70.6063
 
 
 
 E-fermi :   2.5810     XC(G=0):  -4.8081     alpha+bet : -8.1680

 Fermi energy:         2.5810214546

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2461      1.00000
      2     -10.0950      1.00000
      3      -8.0813      1.00000
      4      -5.5062      1.00000
      5      -2.1116      1.00000
      6       1.4102      1.00000
      7       4.4128     -0.00000
      8       6.4641     -0.00000
      9       6.5887     -0.00000
     10      10.6917      0.00000
     11      10.8261      0.00000
     12      15.6837      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4098      1.00000
      2      -9.2550      1.00000
      3      -7.2285      1.00000
      4      -4.6410      1.00000
      5      -1.2505      1.00000
      6       2.2756      1.02645
      7       5.1248     -0.00000
      8       7.1411     -0.00000
      9       7.2508     -0.00000
     10       9.2094      0.00000
     11      10.0104      0.00000
     12      11.3179      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4098      1.00000
      2      -9.2550      1.00000
      3      -7.2285      1.00000
      4      -4.6410      1.00000
      5      -1.2505      1.00000
      6       2.2756      1.02645
      7       5.1248     -0.00000
      8       7.1411     -0.00000
      9       7.2508     -0.00000
     10       9.2094      0.00000
     11      10.0104      0.00000
     12      11.3179      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4098      1.00000
      2      -9.2550      1.00000
      3      -7.2285      1.00000
      4      -4.6410      1.00000
      5      -1.2505      1.00000
      6       2.2756      1.02645
      7       5.1248     -0.00000
      8       7.1411     -0.00000
      9       7.2508     -0.00000
     10       9.2094      0.00000
     11      10.0104      0.00000
     12      11.3179      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8980      1.00000
      2      -6.7302      1.00000
      3      -4.6676      1.00000
      4      -2.0878      1.00000
      5       1.1584      1.00000
      6       2.2040      1.01136
      7       3.4042     -0.00000
      8       4.8904     -0.00000
      9       5.3602     -0.00000
     10       7.3146     -0.00000
     11       7.6754     -0.00000
     12       9.2503      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8980      1.00000
      2      -6.7302      1.00000
      3      -4.6676      1.00000
      4      -2.0878      1.00000
      5       1.1584      1.00000
      6       2.2040      1.01136
      7       3.4042     -0.00000
      8       4.8903     -0.00000
      9       5.3602     -0.00000
     10       7.3146     -0.00000
     11       7.6754     -0.00000
     12       9.2503      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8980      1.00000
      2      -6.7302      1.00000
      3      -4.6676      1.00000
      4      -2.0878      1.00000
      5       1.1584      1.00000
      6       2.2040      1.01136
      7       3.4042     -0.00000
      8       4.8903     -0.00000
      9       5.3602     -0.00000
     10       7.3146     -0.00000
     11       7.6754     -0.00000
     12       9.2504      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7167      1.00000
      2      -3.6969      1.00000
      3      -2.5477      1.00000
      4      -2.5363      1.00000
      5      -0.7715      1.00000
      6       0.0840      1.00000
      7       2.1823      1.00816
      8       2.4018      1.01068
      9       5.2002     -0.00000
     10       5.5728     -0.00000
     11       8.1732      0.00000
     12       8.8213      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7167      1.00000
      2      -3.6969      1.00000
      3      -2.5477      1.00000
      4      -2.5363      1.00000
      5      -0.7715      1.00000
      6       0.0840      1.00000
      7       2.1823      1.00816
      8       2.4018      1.01068
      9       5.2002     -0.00000
     10       5.5728     -0.00000
     11       8.1732      0.00000
     12       8.8213      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7167      1.00000
      2      -3.6969      1.00000
      3      -2.5477      1.00000
      4      -2.5363      1.00000
      5      -0.7715      1.00000
      6       0.0840      1.00000
      7       2.1823      1.00816
      8       2.4018      1.01068
      9       5.2002     -0.00000
     10       5.5728     -0.00000
     11       8.1732      0.00000
     12       8.8213      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7350      1.00000
      2      -7.5726      1.00000
      3      -5.5196      1.00000
      4      -2.9219      1.00000
      5       0.4496      1.00000
      6       3.8150     -0.00000
      7       5.8036     -0.00000
      8       6.2785     -0.00000
      9       6.8448     -0.00000
     10       7.1396     -0.00000
     11       7.2454     -0.00000
     12       8.6521      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7350      1.00000
      2      -7.5726      1.00000
      3      -5.5196      1.00000
      4      -2.9219      1.00000
      5       0.4496      1.00000
      6       3.8150     -0.00000
      7       5.8036     -0.00000
      8       6.2785     -0.00000
      9       6.8448     -0.00000
     10       7.1396     -0.00000
     11       7.2454     -0.00000
     12       8.6521      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7350      1.00000
      2      -7.5726      1.00000
      3      -5.5196      1.00000
      4      -2.9219      1.00000
      5       0.4496      1.00000
      6       3.8150     -0.00000
      7       5.8036     -0.00000
      8       6.2785     -0.00000
      9       6.8448     -0.00000
     10       7.1396     -0.00000
     11       7.2454     -0.00000
     12       8.6521      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3721      1.00000
      2      -4.2010      1.00000
      3      -2.1334      1.00000
      4      -0.4420      1.00000
      5       0.2787      1.00000
      6       1.1788      1.00000
      7       2.9827     -0.00777
      8       3.7719     -0.00000
      9       4.5319     -0.00000
     10       5.3111     -0.00000
     11       6.0507     -0.00000
     12       7.2643     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3721      1.00000
      2      -4.2010      1.00000
      3      -2.1334      1.00000
      4      -0.4420      1.00000
      5       0.2787      1.00000
      6       1.1788      1.00000
      7       2.9827     -0.00777
      8       3.7719     -0.00000
      9       4.5319     -0.00000
     10       5.3111     -0.00000
     11       6.0507     -0.00000
     12       7.2643     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3721      1.00000
      2      -4.2010      1.00000
      3      -2.1334      1.00000
      4      -0.4420      1.00000
      5       0.2787      1.00000
      6       1.1788      1.00000
      7       2.9827     -0.00777
      8       3.7719     -0.00000
      9       4.5319     -0.00000
     10       5.3111     -0.00000
     11       6.0507     -0.00000
     12       7.2643     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3721      1.00000
      2      -4.2010      1.00000
      3      -2.1334      1.00000
      4      -0.4420      1.00000
      5       0.2787      1.00000
      6       1.1788      1.00000
      7       2.9827     -0.00777
      8       3.7719     -0.00000
      9       4.5319     -0.00000
     10       5.3111     -0.00000
     11       6.0507     -0.00000
     12       7.2643     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3721      1.00000
      2      -4.2010      1.00000
      3      -2.1334      1.00000
      4      -0.4420      1.00000
      5       0.2787      1.00000
      6       1.1788      1.00000
      7       2.9827     -0.00777
      8       3.7719     -0.00000
      9       4.5319     -0.00000
     10       5.3111     -0.00000
     11       6.0507     -0.00000
     12       7.2643     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3721      1.00000
      2      -4.2010      1.00000
      3      -2.1334      1.00000
      4      -0.4420      1.00000
      5       0.2787      1.00000
      6       1.1788      1.00000
      7       2.9827     -0.00777
      8       3.7719     -0.00000
      9       4.5319     -0.00000
     10       5.3111     -0.00000
     11       6.0507     -0.00000
     12       7.2643     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1891      1.00000
      2      -1.1377      1.00000
      3      -1.1359      1.00000
      4      -0.1187      1.00000
      5      -0.1118      1.00000
      6      -0.0296      1.00000
      7       1.6918      1.00000
      8       1.7138      1.00000
      9       3.1801     -0.00010
     10       4.7546     -0.00000
     11       4.9928     -0.00000
     12       5.0048     -0.00000
 Fermi energy:         2.5810214546

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1516      1.00000
      2      -9.9872      1.00000
      3      -7.9513      1.00000
      4      -5.2756      1.00000
      5      -1.8767      1.00000
      6       2.0973      1.00166
      7       4.5230     -0.00000
      8       6.5337     -0.00000
      9       6.7276     -0.00000
     10      10.7961      0.00000
     11      10.9047      0.00000
     12      15.7297      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3183      1.00000
      2      -9.1521      1.00000
      3      -7.1084      1.00000
      4      -4.4274      1.00000
      5      -1.0493      1.00000
      6       2.8627     -0.03145
      7       5.2141     -0.00000
      8       7.1967     -0.00000
      9       7.3683     -0.00000
     10       9.2617      0.00000
     11      10.0637      0.00000
     12      11.3971      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3183      1.00000
      2      -9.1521      1.00000
      3      -7.1084      1.00000
      4      -4.4274      1.00000
      5      -1.0493      1.00000
      6       2.8627     -0.03145
      7       5.2141     -0.00000
      8       7.1967     -0.00000
      9       7.3683     -0.00000
     10       9.2617      0.00000
     11      10.0637      0.00000
     12      11.3971      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3183      1.00000
      2      -9.1521      1.00000
      3      -7.1084      1.00000
      4      -4.4274      1.00000
      5      -1.0493      1.00000
      6       2.8627     -0.03145
      7       5.2141     -0.00000
      8       7.1967     -0.00000
      9       7.3683     -0.00000
     10       9.2617      0.00000
     11      10.0637      0.00000
     12      11.3971      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8142      1.00000
      2      -6.6382      1.00000
      3      -4.5680      1.00000
      4      -1.9071      1.00000
      5       1.2616      1.00000
      6       2.3061      1.03263
      7       3.4759     -0.00000
      8       5.2045     -0.00000
      9       5.4314     -0.00000
     10       7.3536     -0.00000
     11       7.7850     -0.00000
     12       9.2766      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8142      1.00000
      2      -6.6382      1.00000
      3      -4.5680      1.00000
      4      -1.9071      1.00000
      5       1.2616      1.00000
      6       2.3061      1.03263
      7       3.4759     -0.00000
      8       5.2045     -0.00000
      9       5.4314     -0.00000
     10       7.3536     -0.00000
     11       7.7850     -0.00000
     12       9.2766      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8142      1.00000
      2      -6.6382      1.00000
      3      -4.5680      1.00000
      4      -1.9071      1.00000
      5       1.2616      1.00000
      6       2.3061      1.03263
      7       3.4759     -0.00000
      8       5.2045     -0.00000
      9       5.4314     -0.00000
     10       7.3536     -0.00000
     11       7.7850     -0.00000
     12       9.2766      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6565      1.00000
      2      -3.6112      1.00000
      3      -2.4833      1.00000
      4      -2.4411      1.00000
      5      -0.6936      1.00000
      6       0.1551      1.00000
      7       2.2830      1.02808
      8       2.6438      0.24843
      9       5.2859     -0.00000
     10       5.6739     -0.00000
     11       8.3584      0.00000
     12       9.0139      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6565      1.00000
      2      -3.6112      1.00000
      3      -2.4833      1.00000
      4      -2.4411      1.00000
      5      -0.6936      1.00000
      6       0.1551      1.00000
      7       2.2830      1.02808
      8       2.6438      0.24843
      9       5.2859     -0.00000
     10       5.6739     -0.00000
     11       8.3584      0.00000
     12       9.0139      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6565      1.00000
      2      -3.6112      1.00000
      3      -2.4833      1.00000
      4      -2.4411      1.00000
      5      -0.6936      1.00000
      6       0.1551      1.00000
      7       2.2830      1.02808
      8       2.6438      0.24843
      9       5.2859     -0.00000
     10       5.6739     -0.00000
     11       8.3584      0.00000
     12       9.0139      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6489      1.00000
      2      -7.4780      1.00000
      3      -5.4157      1.00000
      4      -2.7365      1.00000
      5       0.5929      1.00000
      6       4.2101     -0.00000
      7       5.8713     -0.00000
      8       6.3398     -0.00000
      9       6.8834     -0.00000
     10       7.1929     -0.00000
     11       7.3091     -0.00000
     12       8.6750      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6489      1.00000
      2      -7.4780      1.00000
      3      -5.4157      1.00000
      4      -2.7365      1.00000
      5       0.5929      1.00000
      6       4.2101     -0.00000
      7       5.8713     -0.00000
      8       6.3398     -0.00000
      9       6.8834     -0.00000
     10       7.1929     -0.00000
     11       7.3091     -0.00000
     12       8.6750      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6489      1.00000
      2      -7.4780      1.00000
      3      -5.4157      1.00000
      4      -2.7365      1.00000
      5       0.5929      1.00000
      6       4.2101     -0.00000
      7       5.8713     -0.00000
      8       6.3398     -0.00000
      9       6.8834     -0.00000
     10       7.1929     -0.00000
     11       7.3091     -0.00000
     12       8.6750      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2954      1.00000
      2      -4.1190      1.00000
      3      -2.0478      1.00000
      4      -0.3587      1.00000
      5       0.3619      1.00000
      6       1.2958      1.00000
      7       3.0479     -0.00235
      8       3.8552     -0.00000
      9       4.6313     -0.00000
     10       5.3939     -0.00000
     11       6.1513     -0.00000
     12       7.4665     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2954      1.00000
      2      -4.1190      1.00000
      3      -2.0478      1.00000
      4      -0.3587      1.00000
      5       0.3619      1.00000
      6       1.2958      1.00000
      7       3.0479     -0.00235
      8       3.8552     -0.00000
      9       4.6313     -0.00000
     10       5.3939     -0.00000
     11       6.1513     -0.00000
     12       7.4665     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2954      1.00000
      2      -4.1190      1.00000
      3      -2.0478      1.00000
      4      -0.3587      1.00000
      5       0.3619      1.00000
      6       1.2958      1.00000
      7       3.0479     -0.00235
      8       3.8552     -0.00000
      9       4.6313     -0.00000
     10       5.3939     -0.00000
     11       6.1513     -0.00000
     12       7.4665     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2954      1.00000
      2      -4.1190      1.00000
      3      -2.0478      1.00000
      4      -0.3587      1.00000
      5       0.3619      1.00000
      6       1.2958      1.00000
      7       3.0479     -0.00235
      8       3.8552     -0.00000
      9       4.6313     -0.00000
     10       5.3939     -0.00000
     11       6.1513     -0.00000
     12       7.4665     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2954      1.00000
      2      -4.1190      1.00000
      3      -2.0478      1.00000
      4      -0.3587      1.00000
      5       0.3619      1.00000
      6       1.2958      1.00000
      7       3.0479     -0.00235
      8       3.8552     -0.00000
      9       4.6313     -0.00000
     10       5.3939     -0.00000
     11       6.1513     -0.00000
     12       7.4665     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2954      1.00000
      2      -4.1190      1.00000
      3      -2.0478      1.00000
      4      -0.3587      1.00000
      5       0.3619      1.00000
      6       1.2958      1.00000
      7       3.0479     -0.00235
      8       3.8552     -0.00000
      9       4.6313     -0.00000
     10       5.3939     -0.00000
     11       6.1513     -0.00000
     12       7.4665     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1438      1.00000
      2      -1.0563      1.00000
      3      -1.0553      1.00000
      4      -0.0344      1.00000
      5      -0.0276      1.00000
      6       0.0120      1.00000
      7       1.7423      1.00000
      8       1.7626      1.00000
      9       3.2583     -0.00001
     10       4.8551     -0.00000
     11       5.1239     -0.00000
     12       5.1371     -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
  8.088  13.808  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000
 13.808  23.566  -0.000  -0.003  -0.000  -0.000  -0.008  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879   0.000  -0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.774  -0.000   0.000
 -0.005  -0.008  -0.000   5.470   0.000  -0.000  15.781   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.087  13.806   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.806  23.563   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.772  -0.000   0.000
 -0.005  -0.009  -0.000   5.469  -0.000  -0.000  15.779  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.772
 total augmentation occupancy for first ion, spin component:           1
115.867 -61.883  -0.000  -0.286  -0.000   0.000   0.011   0.000
-61.883  33.051   0.000   0.144   0.000  -0.000  -0.004  -0.000
 -0.000   0.000   2.066   0.000  -0.000  -0.320  -0.000   0.000
 -0.286   0.144   0.000   1.658  -0.000  -0.000  -0.254   0.000
 -0.000   0.000  -0.000  -0.000   2.066   0.000   0.000  -0.320
  0.000  -0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
  0.011  -0.004  -0.000  -0.254   0.000   0.000   0.039  -0.000
  0.000  -0.000   0.000   0.000  -0.320  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.049   0.020  -0.000   0.140   0.000   0.000  -0.021  -0.000
  0.020  -0.008   0.000  -0.074  -0.000  -0.000   0.011   0.000
 -0.000   0.000   0.016  -0.000   0.000  -0.003   0.000  -0.000
  0.140  -0.074  -0.000   0.166  -0.000   0.000  -0.024   0.000
  0.000  -0.000   0.000  -0.000   0.016  -0.000   0.000  -0.003
  0.000  -0.000  -0.003   0.000  -0.000   0.000  -0.000   0.000
 -0.021   0.011   0.000  -0.024   0.000  -0.000   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.003   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.8686: real time     17.9957
    FORNL :  cpu time      0.3032: real time      0.3075
    FORCOR:  cpu time      1.8774: real time      1.8880
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.309E-06 -.114E-05 0.152E+03   0.437E-13 0.264E-13 -.151E+03   0.494E-06 0.112E-05 -.809E+00
   -.146E-05 0.154E-05 0.487E+02   -.119E-12 -.640E-13 -.497E+02   0.173E-05 -.150E-05 0.107E+01
   -.965E-06 0.178E-05 -.489E+02   0.118E-12 0.663E-13 0.499E+02   0.113E-05 -.191E-05 -.104E+01
   0.498E-06 -.669E-06 -.152E+03   -.423E-13 -.238E-13 0.151E+03   -.381E-06 0.639E-06 0.779E+00
 -----------------------------------------------------------------------------------------------
   -.193E-05 0.186E-05 -.314E-01   0.720E-15 0.484E-14 0.000E+00   0.297E-05 -.165E-05 -.959E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.018758
      1.42873      0.82488      2.36128        -0.000000     -0.000000     -0.001711
      2.85746      1.64976      4.77583         0.000001      0.000001      0.003179
      0.00000      0.00000      7.14360        -0.000000     -0.000000      0.017289
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000000     -0.032535


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08978764 eV

  energy  without entropy=      -11.09788918  energy(sigma->0) =      -11.09248815
 
 d Force = 0.6641170E-05[ 0.592E-05, 0.736E-05]  d Energy = 0.5622875E-05 0.102E-05
 d Force = 0.5320220E-01[ 0.532E-01, 0.532E-01]  d Ewald  = 0.5320220E-01-0.438E-11


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


    POTLOK:  cpu time      1.8633: real time      1.8740


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.150E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0602
 eigenvalue spectrum of G is  0.0602


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


    WAVPRE:  cpu time      0.0053: real time      0.0560
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0165: real time      0.0166
    POTLOK:  cpu time      1.8643: real time      1.8754
    EDDIAG:  cpu time     21.7258: real time     21.8983
    CHARGE:  cpu time      0.0887: real time      0.0896
 writing wavefunctions
     LOOP+:  cpu time    257.5330: real time    259.7558


--------------------------------------- Iteration     35(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6449: real time      0.6500
    SETDIJ:  cpu time      1.2182: real time      1.2235
    TRIAL :  cpu time     21.7621: real time     21.9330
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0894: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time     23.7174: real time     23.9003

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1301690E-02  (-0.4111960E-02)
 number of electron      12.0000000 magnetization       0.2328513
 augmentation part       -0.0035243 magnetization       0.0002348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.30439782
  -Hartree energ DENC   =      -482.76748774
  -exchange      EXHF   =        26.34582219
  -V(xc)+E(xc)   XCENC  =       -66.95945608
  PAW double counting   =     83206.33184208   -83125.56365347
  entropy T*S    EENTRO =         0.00810871
  eigenvalues    EBANDS =       -34.69748628
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08847854 eV

  energy without entropy =      -11.09658725  energy(sigma->0) =      -11.09118144
  exchange ACFDT corr.  =         0.00329249  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6488
    SETDIJ:  cpu time      1.2269: real time      1.2332
    TRIAL :  cpu time     21.7777: real time     21.9489
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0889: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     23.7390: real time     23.9222

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8988479E-03  (-0.1128429E-03)
 number of electron      12.0000000 magnetization       0.2328412
 augmentation part       -0.0035242 magnetization       0.0002347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.30439782
  -Hartree energ DENC   =      -482.74181155
  -exchange      EXHF   =        26.34568828
  -V(xc)+E(xc)   XCENC  =       -66.95950697
  PAW double counting   =     83206.32456569   -83125.55638595
  entropy T*S    EENTRO =         0.00810932
  eigenvalues    EBANDS =       -34.72386657
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08937739 eV

  energy without entropy =      -11.09748671  energy(sigma->0) =      -11.09208050
  exchange ACFDT corr.  =         0.00329201  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     35(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6484
    SETDIJ:  cpu time      1.2324: real time      1.2381
    TRIAL :  cpu time     21.7994: real time     21.9714
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0887: real time      0.0896
    --------------------------------------------
      LOOP:  cpu time     23.7653: real time     23.9491

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1039368E-03  (-0.1051573E-02)
 number of electron      12.0000000 magnetization       0.2328360
 augmentation part       -0.0035243 magnetization       0.0002346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.30439782
  -Hartree energ DENC   =      -482.72165545
  -exchange      EXHF   =        26.34555187
  -V(xc)+E(xc)   XCENC  =       -66.95955609
  PAW double counting   =     83206.25598088   -83125.48779410
  entropy T*S    EENTRO =         0.00811041
  eigenvalues    EBANDS =       -34.74394873
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08948133 eV

  energy without entropy =      -11.09759174  energy(sigma->0) =      -11.09218480
  exchange ACFDT corr.  =         0.00329186  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     35(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6491
    SETDIJ:  cpu time      1.2223: real time      1.2276
    TRIAL :  cpu time     21.7508: real time     21.9228
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0890: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.7075: real time     23.8908

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1925238E-03  (-0.5945490E-04)
 number of electron      12.0000000 magnetization       0.2328430
 augmentation part       -0.0035244 magnetization       0.0002345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.30439782
  -Hartree energ DENC   =      -482.71840289
  -exchange      EXHF   =        26.34548370
  -V(xc)+E(xc)   XCENC  =       -66.95958100
  PAW double counting   =     83206.31574825   -83125.54755323
  entropy T*S    EENTRO =         0.00810948
  eigenvalues    EBANDS =       -34.74731006
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08967385 eV

  energy without entropy =      -11.09778333  energy(sigma->0) =      -11.09237701
  exchange ACFDT corr.  =         0.00329215  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     35(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6488
    SETDIJ:  cpu time      1.2223: real time      1.2282
    TRIAL :  cpu time     21.8211: real time     21.9930
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0898: real time      0.0907
    --------------------------------------------
      LOOP:  cpu time     23.7785: real time     23.9622

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5242419E-04  (-0.2669288E-03)
 number of electron      12.0000000 magnetization       0.2328518
 augmentation part       -0.0035245 magnetization       0.0002344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.30439782
  -Hartree energ DENC   =      -482.72526934
  -exchange      EXHF   =        26.34549610
  -V(xc)+E(xc)   XCENC  =       -66.95957844
  PAW double counting   =     83206.62106741   -83125.85286746
  entropy T*S    EENTRO =         0.00810820
  eigenvalues    EBANDS =       -34.74051499
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08972627 eV

  energy without entropy =      -11.09783447  energy(sigma->0) =      -11.09242901
  exchange ACFDT corr.  =         0.00329191  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     35(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6487
    SETDIJ:  cpu time      1.2245: real time      1.2301
    TRIAL :  cpu time     21.8212: real time     21.9933
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0894: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.7800: real time     23.9640

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3989169E-04  (-0.2341091E-04)
 number of electron      12.0000000 magnetization       0.2328535
 augmentation part       -0.0035245 magnetization       0.0002343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.30439782
  -Hartree energ DENC   =      -482.73140959
  -exchange      EXHF   =        26.34552972
  -V(xc)+E(xc)   XCENC  =       -66.95956850
  PAW double counting   =     83207.12405108   -83126.35585960
  entropy T*S    EENTRO =         0.00810826
  eigenvalues    EBANDS =       -34.73444845
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08976617 eV

  energy without entropy =      -11.09787442  energy(sigma->0) =      -11.09246892
  exchange ACFDT corr.  =         0.00329158  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     35(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6485
    SETDIJ:  cpu time      1.2340: real time      1.2393
    TRIAL :  cpu time     21.7849: real time     21.9567
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0892: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.7529: real time     23.9362

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1991368E-04  (-0.6861020E-04)
 number of electron      12.0000000 magnetization       0.2328517
 augmentation part       -0.0035244 magnetization       0.0002343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.30439782
  -Hartree energ DENC   =      -482.73259536
  -exchange      EXHF   =        26.34554736
  -V(xc)+E(xc)   XCENC  =       -66.95956271
  PAW double counting   =     83207.59684074   -83126.82865854
  entropy T*S    EENTRO =         0.00810888
  eigenvalues    EBANDS =       -34.73329680
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08978608 eV

  energy without entropy =      -11.09789496  energy(sigma->0) =      -11.09248904
  exchange ACFDT corr.  =         0.00329163  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     35(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6489
    SETDIJ:  cpu time      1.2208: real time      1.2262
    TRIAL :  cpu time     21.8129: real time     21.9855
    CORREC:  cpu time      0.0009: real time      0.0008
    EDDIAG:  cpu time     21.7214: real time     21.8936
    CHARGE:  cpu time      0.0892: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     45.4895: real time     45.8460

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8395917E-05  (-0.7800565E-05)
 number of electron      12.0000000 magnetization       0.2328519
 augmentation part       -0.0035243 magnetization       0.0002343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.30439782
  -Hartree energ DENC   =      -482.73066424
  -exchange      EXHF   =        26.34554998
  -V(xc)+E(xc)   XCENC  =       -66.95956171
  PAW double counting   =     83208.02337561   -83127.25519557
  entropy T*S    EENTRO =         0.00810902
  eigenvalues    EBANDS =       -34.73523749
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08979448 eV

  energy without entropy =      -11.09790349  energy(sigma->0) =      -11.09249748
  exchange ACFDT corr.  =         0.00329183  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0942


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.6010       2 -70.3369       3 -70.3186       4 -70.5629
 
 
 
 E-fermi :   2.5808     XC(G=0):  -4.8082     alpha+bet : -8.1680

 Fermi energy:         2.5807563284

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2456      1.00000
      2     -10.0942      1.00000
      3      -8.0808      1.00000
      4      -5.5064      1.00000
      5      -2.1115      1.00000
      6       1.4099      1.00000
      7       4.4124     -0.00000
      8       6.4639     -0.00000
      9       6.5882     -0.00000
     10      10.6914      0.00000
     11      10.8259      0.00000
     12      15.6838      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4093      1.00000
      2      -9.2542      1.00000
      3      -7.2281      1.00000
      4      -4.6412      1.00000
      5      -1.2504      1.00000
      6       2.2753      1.02642
      7       5.1244     -0.00000
      8       7.1410     -0.00000
      9       7.2504     -0.00000
     10       9.2097      0.00000
     11      10.0111      0.00000
     12      11.3176      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4093      1.00000
      2      -9.2542      1.00000
      3      -7.2281      1.00000
      4      -4.6412      1.00000
      5      -1.2504      1.00000
      6       2.2753      1.02642
      7       5.1244     -0.00000
      8       7.1410     -0.00000
      9       7.2504     -0.00000
     10       9.2097      0.00000
     11      10.0111      0.00000
     12      11.3176      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4093      1.00000
      2      -9.2542      1.00000
      3      -7.2281      1.00000
      4      -4.6412      1.00000
      5      -1.2504      1.00000
      6       2.2753      1.02642
      7       5.1244     -0.00000
      8       7.1410     -0.00000
      9       7.2504     -0.00000
     10       9.2097      0.00000
     11      10.0111      0.00000
     12      11.3176      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8975      1.00000
      2      -6.7294      1.00000
      3      -4.6672      1.00000
      4      -2.0881      1.00000
      5       1.1586      1.00000
      6       2.2044      1.01150
      7       3.4048     -0.00000
      8       4.8901     -0.00000
      9       5.3606     -0.00000
     10       7.3142     -0.00000
     11       7.6751     -0.00000
     12       9.2499      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8975      1.00000
      2      -6.7294      1.00000
      3      -4.6672      1.00000
      4      -2.0881      1.00000
      5       1.1586      1.00000
      6       2.2044      1.01150
      7       3.4048     -0.00000
      8       4.8901     -0.00000
      9       5.3606     -0.00000
     10       7.3142     -0.00000
     11       7.6751     -0.00000
     12       9.2500      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8975      1.00000
      2      -6.7294      1.00000
      3      -4.6672      1.00000
      4      -2.0881      1.00000
      5       1.1586      1.00000
      6       2.2044      1.01150
      7       3.4048     -0.00000
      8       4.8901     -0.00000
      9       5.3606     -0.00000
     10       7.3142     -0.00000
     11       7.6751     -0.00000
     12       9.2501      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7162      1.00000
      2      -3.6964      1.00000
      3      -2.5480      1.00000
      4      -2.5344      1.00000
      5      -0.7710      1.00000
      6       0.0844      1.00000
      7       2.1821      1.00817
      8       2.4015      1.01064
      9       5.2004     -0.00000
     10       5.5727     -0.00000
     11       8.1728      0.00000
     12       8.8212      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7162      1.00000
      2      -3.6964      1.00000
      3      -2.5480      1.00000
      4      -2.5344      1.00000
      5      -0.7710      1.00000
      6       0.0844      1.00000
      7       2.1821      1.00817
      8       2.4015      1.01064
      9       5.2004     -0.00000
     10       5.5727     -0.00000
     11       8.1728      0.00000
     12       8.8212      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7162      1.00000
      2      -3.6964      1.00000
      3      -2.5480      1.00000
      4      -2.5344      1.00000
      5      -0.7710      1.00000
      6       0.0844      1.00000
      7       2.1821      1.00817
      8       2.4015      1.01064
      9       5.2004     -0.00000
     10       5.5727     -0.00000
     11       8.1728      0.00000
     12       8.8212      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7345      1.00000
      2      -7.5719      1.00000
      3      -5.5192      1.00000
      4      -2.9222      1.00000
      5       0.4497      1.00000
      6       3.8148     -0.00000
      7       5.8039     -0.00000
      8       6.2788     -0.00000
      9       6.8447     -0.00000
     10       7.1397     -0.00000
     11       7.2466     -0.00000
     12       8.6516      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7345      1.00000
      2      -7.5719      1.00000
      3      -5.5192      1.00000
      4      -2.9222      1.00000
      5       0.4497      1.00000
      6       3.8148     -0.00000
      7       5.8039     -0.00000
      8       6.2788     -0.00000
      9       6.8447     -0.00000
     10       7.1397     -0.00000
     11       7.2466     -0.00000
     12       8.6516      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7345      1.00000
      2      -7.5719      1.00000
      3      -5.5192      1.00000
      4      -2.9222      1.00000
      5       0.4497      1.00000
      6       3.8148     -0.00000
      7       5.8039     -0.00000
      8       6.2788     -0.00000
      9       6.8447     -0.00000
     10       7.1397     -0.00000
     11       7.2466     -0.00000
     12       8.6516      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3717      1.00000
      2      -4.2002      1.00000
      3      -2.1329      1.00000
      4      -0.4416      1.00000
      5       0.2790      1.00000
      6       1.1791      1.00000
      7       2.9831     -0.00771
      8       3.7721     -0.00000
      9       4.5322     -0.00000
     10       5.3113     -0.00000
     11       6.0509     -0.00000
     12       7.2640     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3717      1.00000
      2      -4.2002      1.00000
      3      -2.1329      1.00000
      4      -0.4416      1.00000
      5       0.2790      1.00000
      6       1.1791      1.00000
      7       2.9831     -0.00771
      8       3.7721     -0.00000
      9       4.5322     -0.00000
     10       5.3113     -0.00000
     11       6.0509     -0.00000
     12       7.2640     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3717      1.00000
      2      -4.2002      1.00000
      3      -2.1329      1.00000
      4      -0.4416      1.00000
      5       0.2790      1.00000
      6       1.1791      1.00000
      7       2.9831     -0.00771
      8       3.7721     -0.00000
      9       4.5322     -0.00000
     10       5.3113     -0.00000
     11       6.0509     -0.00000
     12       7.2640     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3717      1.00000
      2      -4.2002      1.00000
      3      -2.1329      1.00000
      4      -0.4416      1.00000
      5       0.2790      1.00000
      6       1.1791      1.00000
      7       2.9831     -0.00771
      8       3.7721     -0.00000
      9       4.5322     -0.00000
     10       5.3113     -0.00000
     11       6.0509     -0.00000
     12       7.2640     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3717      1.00000
      2      -4.2002      1.00000
      3      -2.1329      1.00000
      4      -0.4416      1.00000
      5       0.2790      1.00000
      6       1.1791      1.00000
      7       2.9831     -0.00771
      8       3.7721     -0.00000
      9       4.5322     -0.00000
     10       5.3113     -0.00000
     11       6.0509     -0.00000
     12       7.2640     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3717      1.00000
      2      -4.2002      1.00000
      3      -2.1329      1.00000
      4      -0.4416      1.00000
      5       0.2790      1.00000
      6       1.1791      1.00000
      7       2.9831     -0.00771
      8       3.7721     -0.00000
      9       4.5322     -0.00000
     10       5.3113     -0.00000
     11       6.0509     -0.00000
     12       7.2640     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1886      1.00000
      2      -1.1363      1.00000
      3      -1.1363      1.00000
      4      -0.1233      1.00000
      5      -0.1057      1.00000
      6      -0.0287      1.00000
      7       1.6952      1.00000
      8       1.7112      1.00000
      9       3.1805     -0.00009
     10       4.7542     -0.00000
     11       4.9966     -0.00000
     12       5.0005     -0.00000
 Fermi energy:         2.5807563284

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1510      1.00000
      2      -9.9864      1.00000
      3      -7.9508      1.00000
      4      -5.2758      1.00000
      5      -1.8765      1.00000
      6       2.0970      1.00165
      7       4.5226     -0.00000
      8       6.5335     -0.00000
      9       6.7272     -0.00000
     10      10.7958      0.00000
     11      10.9046      0.00000
     12      15.7281      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3177      1.00000
      2      -9.1513      1.00000
      3      -7.1079      1.00000
      4      -4.4276      1.00000
      5      -1.0492      1.00000
      6       2.8624     -0.03147
      7       5.2137     -0.00000
      8       7.1965     -0.00000
      9       7.3679     -0.00000
     10       9.2620      0.00000
     11      10.0645      0.00000
     12      11.3968      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3177      1.00000
      2      -9.1513      1.00000
      3      -7.1079      1.00000
      4      -4.4276      1.00000
      5      -1.0492      1.00000
      6       2.8624     -0.03147
      7       5.2137     -0.00000
      8       7.1965     -0.00000
      9       7.3679     -0.00000
     10       9.2620      0.00000
     11      10.0645      0.00000
     12      11.3968      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3177      1.00000
      2      -9.1513      1.00000
      3      -7.1079      1.00000
      4      -4.4276      1.00000
      5      -1.0492      1.00000
      6       2.8624     -0.03147
      7       5.2137     -0.00000
      8       7.1965     -0.00000
      9       7.3679     -0.00000
     10       9.2620      0.00000
     11      10.0645      0.00000
     12      11.3968      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8137      1.00000
      2      -6.6374      1.00000
      3      -4.5674      1.00000
      4      -1.9072      1.00000
      5       1.2619      1.00000
      6       2.3065      1.03279
      7       3.4766     -0.00000
      8       5.2043     -0.00000
      9       5.4318     -0.00000
     10       7.3532     -0.00000
     11       7.7848     -0.00000
     12       9.2764      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8137      1.00000
      2      -6.6374      1.00000
      3      -4.5674      1.00000
      4      -1.9072      1.00000
      5       1.2619      1.00000
      6       2.3065      1.03279
      7       3.4766     -0.00000
      8       5.2043     -0.00000
      9       5.4318     -0.00000
     10       7.3532     -0.00000
     11       7.7848     -0.00000
     12       9.2763      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8137      1.00000
      2      -6.6374      1.00000
      3      -4.5674      1.00000
      4      -1.9072      1.00000
      5       1.2619      1.00000
      6       2.3065      1.03279
      7       3.4766     -0.00000
      8       5.2043     -0.00000
      9       5.4318     -0.00000
     10       7.3532     -0.00000
     11       7.7848     -0.00000
     12       9.2764      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6560      1.00000
      2      -3.6106      1.00000
      3      -2.4827      1.00000
      4      -2.4401      1.00000
      5      -0.6930      1.00000
      6       0.1555      1.00000
      7       2.2828      1.02811
      8       2.6437      0.24756
      9       5.2861     -0.00000
     10       5.6739     -0.00000
     11       8.3580      0.00000
     12       9.0138      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6560      1.00000
      2      -3.6106      1.00000
      3      -2.4827      1.00000
      4      -2.4401      1.00000
      5      -0.6930      1.00000
      6       0.1555      1.00000
      7       2.2828      1.02811
      8       2.6437      0.24756
      9       5.2861     -0.00000
     10       5.6739     -0.00000
     11       8.3580      0.00000
     12       9.0138      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6560      1.00000
      2      -3.6106      1.00000
      3      -2.4827      1.00000
      4      -2.4401      1.00000
      5      -0.6930      1.00000
      6       0.1555      1.00000
      7       2.2828      1.02811
      8       2.6437      0.24756
      9       5.2861     -0.00000
     10       5.6739     -0.00000
     11       8.3580      0.00000
     12       9.0138      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6484      1.00000
      2      -7.4772      1.00000
      3      -5.4152      1.00000
      4      -2.7367      1.00000
      5       0.5930      1.00000
      6       4.2099     -0.00000
      7       5.8716     -0.00000
      8       6.3402     -0.00000
      9       6.8832     -0.00000
     10       7.1932     -0.00000
     11       7.3103     -0.00000
     12       8.6744      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6484      1.00000
      2      -7.4772      1.00000
      3      -5.4152      1.00000
      4      -2.7367      1.00000
      5       0.5930      1.00000
      6       4.2099     -0.00000
      7       5.8716     -0.00000
      8       6.3402     -0.00000
      9       6.8832     -0.00000
     10       7.1932     -0.00000
     11       7.3103     -0.00000
     12       8.6744      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6484      1.00000
      2      -7.4772      1.00000
      3      -5.4152      1.00000
      4      -2.7367      1.00000
      5       0.5930      1.00000
      6       4.2099     -0.00000
      7       5.8716     -0.00000
      8       6.3402     -0.00000
      9       6.8832     -0.00000
     10       7.1932     -0.00000
     11       7.3103     -0.00000
     12       8.6744      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2949      1.00000
      2      -4.1182      1.00000
      3      -2.0473      1.00000
      4      -0.3583      1.00000
      5       0.3622      1.00000
      6       1.2961      1.00000
      7       3.0483     -0.00232
      8       3.8554     -0.00000
      9       4.6317     -0.00000
     10       5.3942     -0.00000
     11       6.1516     -0.00000
     12       7.4661     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2949      1.00000
      2      -4.1182      1.00000
      3      -2.0473      1.00000
      4      -0.3583      1.00000
      5       0.3622      1.00000
      6       1.2961      1.00000
      7       3.0483     -0.00232
      8       3.8554     -0.00000
      9       4.6317     -0.00000
     10       5.3942     -0.00000
     11       6.1516     -0.00000
     12       7.4661     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2949      1.00000
      2      -4.1182      1.00000
      3      -2.0473      1.00000
      4      -0.3583      1.00000
      5       0.3622      1.00000
      6       1.2961      1.00000
      7       3.0483     -0.00232
      8       3.8554     -0.00000
      9       4.6317     -0.00000
     10       5.3942     -0.00000
     11       6.1516     -0.00000
     12       7.4661     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2949      1.00000
      2      -4.1182      1.00000
      3      -2.0473      1.00000
      4      -0.3583      1.00000
      5       0.3622      1.00000
      6       1.2961      1.00000
      7       3.0483     -0.00232
      8       3.8554     -0.00000
      9       4.6317     -0.00000
     10       5.3942     -0.00000
     11       6.1516     -0.00000
     12       7.4661     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2949      1.00000
      2      -4.1182      1.00000
      3      -2.0473      1.00000
      4      -0.3583      1.00000
      5       0.3622      1.00000
      6       1.2961      1.00000
      7       3.0483     -0.00232
      8       3.8554     -0.00000
      9       4.6317     -0.00000
     10       5.3942     -0.00000
     11       6.1516     -0.00000
     12       7.4661     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2949      1.00000
      2      -4.1182      1.00000
      3      -2.0473      1.00000
      4      -0.3583      1.00000
      5       0.3622      1.00000
      6       1.2961      1.00000
      7       3.0483     -0.00232
      8       3.8554     -0.00000
      9       4.6317     -0.00000
     10       5.3942     -0.00000
     11       6.1516     -0.00000
     12       7.4662     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1434      1.00000
      2      -1.0554      1.00000
      3      -1.0552      1.00000
      4      -0.0381      1.00000
      5      -0.0223      1.00000
      6       0.0129      1.00000
      7       1.7449      1.00000
      8       1.7609      1.00000
      9       3.2587     -0.00001
     10       4.8547     -0.00000
     11       5.1295     -0.00000
     12       5.1312     -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
  8.089  13.810   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.810  23.570   0.000  -0.003  -0.000   0.000  -0.008  -0.000
  0.000   0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879   0.000  -0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.008  -0.000   5.470   0.000  -0.000  15.782   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.088  13.808   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.808  23.567   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.773  -0.000   0.000
 -0.005  -0.009  -0.000   5.469   0.000  -0.000  15.780   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.773
 total augmentation occupancy for first ion, spin component:           1
115.859 -61.879  -0.000  -0.286  -0.000   0.000   0.011   0.000
-61.879  33.049   0.000   0.143   0.000  -0.000  -0.004  -0.000
 -0.000   0.000   2.065   0.000  -0.000  -0.320  -0.000   0.000
 -0.286   0.143   0.000   1.657  -0.000  -0.000  -0.254   0.000
 -0.000   0.000  -0.000  -0.000   2.065   0.000   0.000  -0.320
  0.000  -0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
  0.011  -0.004  -0.000  -0.254   0.000   0.000   0.039  -0.000
  0.000  -0.000   0.000   0.000  -0.320  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.049   0.020  -0.000   0.139   0.000   0.000  -0.021  -0.000
  0.020  -0.008   0.000  -0.074  -0.000  -0.000   0.011   0.000
 -0.000   0.000   0.017  -0.000   0.000  -0.003   0.000  -0.000
  0.139  -0.074  -0.000   0.166  -0.000   0.000  -0.024   0.000
  0.000  -0.000   0.000  -0.000   0.017  -0.000   0.000  -0.003
  0.000  -0.000  -0.003   0.000  -0.000   0.000  -0.000   0.000
 -0.021   0.011   0.000  -0.024   0.000  -0.000   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.003   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.8818: real time     18.0096
    FORNL :  cpu time      0.3064: real time      0.3104
    FORCOR:  cpu time      1.8668: real time      1.8772
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.901E-07 -.130E-05 0.152E+03   0.430E-13 0.257E-13 -.151E+03   0.879E-07 0.119E-05 -.809E+00
   -.259E-06 0.878E-06 0.487E+02   -.118E-12 -.680E-13 -.497E+02   0.298E-06 -.789E-06 0.106E+01
   0.249E-06 0.127E-05 -.489E+02   0.117E-12 0.727E-13 0.499E+02   -.292E-06 -.141E-05 -.104E+01
   0.773E-06 -.723E-06 -.152E+03   -.419E-13 -.257E-13 0.151E+03   -.626E-06 0.479E-06 0.777E+00
 -----------------------------------------------------------------------------------------------
   0.448E-06 -.878E-07 0.381E-01   0.721E-15 0.484E-14 0.000E+00   -.533E-06 -.538E-06 -.664E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000     -0.031904
      1.42873      0.82488      2.36139        -0.000001     -0.000000      0.012320
      2.85746      1.64976      4.77612         0.000000      0.000000      0.017177
      0.00000      0.00000      7.14407         0.000000     -0.000000      0.002407
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001      0.031235


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08979448 eV

  energy  without entropy=      -11.09790349  energy(sigma->0) =      -11.09249748
 
 d Force = 0.8288278E-05[ 0.763E-05, 0.895E-05]  d Energy = 0.6837552E-05 0.145E-05
 d Force = 0.8091738E-01[ 0.809E-01, 0.809E-01]  d Ewald  = 0.8091738E-01-0.651E-11


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


    POTLOK:  cpu time      1.8639: real time      1.8743


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.218E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0446
 eigenvalue spectrum of G is  0.0446


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


    WAVPRE:  cpu time      0.0053: real time      0.0560
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0166: real time      0.0166
    POTLOK:  cpu time      1.8638: real time      1.8746
    EDDIAG:  cpu time     21.7646: real time     21.9372
    CHARGE:  cpu time      0.0887: real time      0.0896
 writing wavefunctions
     LOOP+:  cpu time    257.5854: real time    259.7978


--------------------------------------- Iteration     36(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6447: real time      0.6496
    SETDIJ:  cpu time      1.2284: real time      1.2342
    TRIAL :  cpu time     21.8154: real time     21.9893
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0893: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.7805: real time     23.9669

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1537333E-02  (-0.4841064E-02)
 number of electron      12.0000000 magnetization       0.2328950
 augmentation part       -0.0035263 magnetization       0.0002345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.25821359
  -Hartree energ DENC   =      -482.71136971
  -exchange      EXHF   =        26.34544150
  -V(xc)+E(xc)   XCENC  =       -66.95959604
  PAW double counting   =     83207.15537183   -83126.38717652
  entropy T*S    EENTRO =         0.00811418
  eigenvalues    EBANDS =       -34.70667580
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08824875 eV

  energy without entropy =      -11.09636293  energy(sigma->0) =      -11.09095347
  exchange ACFDT corr.  =         0.00329424  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     36(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6483
    SETDIJ:  cpu time      1.2322: real time      1.2378
    TRIAL :  cpu time     21.8357: real time     22.0093
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0893: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.8017: real time     23.9871

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1060617E-02  (-0.1293352E-03)
 number of electron      12.0000000 magnetization       0.2328883
 augmentation part       -0.0035262 magnetization       0.0002345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.25821359
  -Hartree energ DENC   =      -482.69373076
  -exchange      EXHF   =        26.34531788
  -V(xc)+E(xc)   XCENC  =       -66.95963683
  PAW double counting   =     83206.91672832   -83126.14851798
  entropy T*S    EENTRO =         0.00811451
  eigenvalues    EBANDS =       -34.72523093
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08930936 eV

  energy without entropy =      -11.09742388  energy(sigma->0) =      -11.09201420
  exchange ACFDT corr.  =         0.00329598  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     36(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6443: real time      0.6494
    SETDIJ:  cpu time      1.2212: real time      1.2266
    TRIAL :  cpu time     21.7854: real time     21.9573
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0891: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.7413: real time     23.9246

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1190472E-03  (-0.1239958E-02)
 number of electron      12.0000000 magnetization       0.2328957
 augmentation part       -0.0035261 magnetization       0.0002344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.25821359
  -Hartree energ DENC   =      -482.68000390
  -exchange      EXHF   =        26.34523913
  -V(xc)+E(xc)   XCENC  =       -66.95966566
  PAW double counting   =     83207.03015054   -83126.26193831
  entropy T*S    EENTRO =         0.00811272
  eigenvalues    EBANDS =       -34.73897148
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08942841 eV

  energy without entropy =      -11.09754114  energy(sigma->0) =      -11.09213265
  exchange ACFDT corr.  =         0.00329585  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     36(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6487
    SETDIJ:  cpu time      1.2249: real time      1.2305
    TRIAL :  cpu time     21.7846: real time     21.9566
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0892: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.7439: real time     23.9273

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2307165E-03  (-0.6494527E-04)
 number of electron      12.0000000 magnetization       0.2328998
 augmentation part       -0.0035260 magnetization       0.0002344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.25821359
  -Hartree energ DENC   =      -482.67798587
  -exchange      EXHF   =        26.34521989
  -V(xc)+E(xc)   XCENC  =       -66.95967491
  PAW double counting   =     83207.43707009   -83126.66885889
  entropy T*S    EENTRO =         0.00811239
  eigenvalues    EBANDS =       -34.74118890
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08965913 eV

  energy without entropy =      -11.09777152  energy(sigma->0) =      -11.09236326
  exchange ACFDT corr.  =         0.00329519  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     36(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6483
    SETDIJ:  cpu time      1.2240: real time      1.2293
    TRIAL :  cpu time     21.8181: real time     21.9904
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0892: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.7758: real time     23.9595

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5761624E-04  (-0.3164978E-03)
 number of electron      12.0000000 magnetization       0.2329007
 augmentation part       -0.0035259 magnetization       0.0002343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.25821359
  -Hartree energ DENC   =      -482.68304688
  -exchange      EXHF   =        26.34523021
  -V(xc)+E(xc)   XCENC  =       -66.95967208
  PAW double counting   =     83207.88971101   -83127.12150901
  entropy T*S    EENTRO =         0.00811299
  eigenvalues    EBANDS =       -34.73618913
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08971674 eV

  energy without entropy =      -11.09782973  energy(sigma->0) =      -11.09242107
  exchange ACFDT corr.  =         0.00329516  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     36(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6488
    SETDIJ:  cpu time      1.2202: real time      1.2255
    TRIAL :  cpu time     21.7903: real time     21.9632
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0894: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.7450: real time     23.9292

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4873864E-04  (-0.2604308E-04)
 number of electron      12.0000000 magnetization       0.2329029
 augmentation part       -0.0035257 magnetization       0.0002343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.25821359
  -Hartree energ DENC   =      -482.68742652
  -exchange      EXHF   =        26.34524126
  -V(xc)+E(xc)   XCENC  =       -66.95966816
  PAW double counting   =     83208.25902536   -83127.49082208
  entropy T*S    EENTRO =         0.00811293
  eigenvalues    EBANDS =       -34.73187507
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08976548 eV

  energy without entropy =      -11.09787841  energy(sigma->0) =      -11.09246979
  exchange ACFDT corr.  =         0.00329546  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     36(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6484
    SETDIJ:  cpu time      1.2209: real time      1.2267
    TRIAL :  cpu time     21.8057: real time     21.9785
    CORREC:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0893: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.7608: real time     23.9452

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2228716E-04  (-0.8148310E-04)
 number of electron      12.0000000 magnetization       0.2329048
 augmentation part       -0.0035255 magnetization       0.0002344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.25821359
  -Hartree energ DENC   =      -482.68811317
  -exchange      EXHF   =        26.34525074
  -V(xc)+E(xc)   XCENC  =       -66.95966511
  PAW double counting   =     83208.73100204   -83127.96280190
  entropy T*S    EENTRO =         0.00811270
  eigenvalues    EBANDS =       -34.73122004
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08978777 eV

  energy without entropy =      -11.09790047  energy(sigma->0) =      -11.09249200
  exchange ACFDT corr.  =         0.00329549  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     36(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6488
    SETDIJ:  cpu time      1.2219: real time      1.2277
    TRIAL :  cpu time     21.8389: real time     22.0125
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0901: real time      0.0910
    --------------------------------------------
      LOOP:  cpu time     23.7961: real time     23.9816

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1037844E-04  (-0.8740738E-05)
 number of electron      12.0000000 magnetization       0.2329045
 augmentation part       -0.0035253 magnetization       0.0002344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.25821359
  -Hartree energ DENC   =      -482.68650120
  -exchange      EXHF   =        26.34525339
  -V(xc)+E(xc)   XCENC  =       -66.95966458
  PAW double counting   =     83209.20911128   -83128.44091232
  entropy T*S    EENTRO =         0.00811295
  eigenvalues    EBANDS =       -34.73284417
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08979815 eV

  energy without entropy =      -11.09791110  energy(sigma->0) =      -11.09250246
  exchange ACFDT corr.  =         0.00329542  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     36(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6492
    SETDIJ:  cpu time      1.2208: real time      1.2260
    TRIAL :  cpu time     21.7906: real time     21.9644
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0899: real time      0.0909
    --------------------------------------------
      LOOP:  cpu time     23.7467: real time     23.9318

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7281706E-05  (-0.2114474E-04)
 number of electron      12.0000000 magnetization       0.2329041
 augmentation part       -0.0035251 magnetization       0.0002345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.25821359
  -Hartree energ DENC   =      -482.68510225
  -exchange      EXHF   =        26.34525207
  -V(xc)+E(xc)   XCENC  =       -66.95966506
  PAW double counting   =     83209.60801090   -83128.83980751
  entropy T*S    EENTRO =         0.00811325
  eigenvalues    EBANDS =       -34.73425326
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08980543 eV

  energy without entropy =      -11.09791868  energy(sigma->0) =      -11.09250985
  exchange ACFDT corr.  =         0.00329551  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     36(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6487
    SETDIJ:  cpu time      1.2203: real time      1.2256
    TRIAL :  cpu time     21.7820: real time     21.9552
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.6858: real time     21.8597
    CHARGE:  cpu time      0.0893: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     45.4222: real time     45.7809

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2160450E-05  (-0.2923078E-05)
 number of electron      12.0000000 magnetization       0.2329053
 augmentation part       -0.0035248 magnetization       0.0002346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.25821359
  -Hartree energ DENC   =      -482.68498957
  -exchange      EXHF   =        26.34525488
  -V(xc)+E(xc)   XCENC  =       -66.95966501
  PAW double counting   =     83209.98318894   -83129.21498311
  entropy T*S    EENTRO =         0.00811321
  eigenvalues    EBANDS =       -34.73437078
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08980759 eV

  energy without entropy =      -11.09792080  energy(sigma->0) =      -11.09251199
  exchange ACFDT corr.  =         0.00329562  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1138


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5912       2 -70.3332       3 -70.3229       4 -70.5724
 
 
 
 E-fermi :   2.5806     XC(G=0):  -4.8082     alpha+bet : -8.1680

 Fermi energy:         2.5805611961

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2453      1.00000
      2     -10.0941      1.00000
      3      -8.0808      1.00000
      4      -5.5067      1.00000
      5      -2.1115      1.00000
      6       1.4095      1.00000
      7       4.4122     -0.00000
      8       6.4639     -0.00000
      9       6.5881     -0.00000
     10      10.6913      0.00000
     11      10.8259      0.00000
     12      15.6840      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4090      1.00000
      2      -9.2541      1.00000
      3      -7.2280      1.00000
      4      -4.6415      1.00000
      5      -1.2505      1.00000
      6       2.2750      1.02640
      7       5.1243     -0.00000
      8       7.1409     -0.00000
      9       7.2503     -0.00000
     10       9.2098      0.00000
     11      10.0113      0.00000
     12      11.3175      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4090      1.00000
      2      -9.2541      1.00000
      3      -7.2280      1.00000
      4      -4.6415      1.00000
      5      -1.2505      1.00000
      6       2.2750      1.02640
      7       5.1243     -0.00000
      8       7.1409     -0.00000
      9       7.2503     -0.00000
     10       9.2098      0.00000
     11      10.0113      0.00000
     12      11.3175      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4090      1.00000
      2      -9.2541      1.00000
      3      -7.2280      1.00000
      4      -4.6415      1.00000
      5      -1.2505      1.00000
      6       2.2750      1.02640
      7       5.1243     -0.00000
      8       7.1409     -0.00000
      9       7.2503     -0.00000
     10       9.2098      0.00000
     11      10.0113      0.00000
     12      11.3175      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8972      1.00000
      2      -6.7294      1.00000
      3      -4.6671      1.00000
      4      -2.0883      1.00000
      5       1.1585      1.00000
      6       2.2045      1.01158
      7       3.4049     -0.00000
      8       4.8898     -0.00000
      9       5.3606     -0.00000
     10       7.3141     -0.00000
     11       7.6750     -0.00000
     12       9.2498      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8972      1.00000
      2      -6.7294      1.00000
      3      -4.6671      1.00000
      4      -2.0883      1.00000
      5       1.1585      1.00000
      6       2.2045      1.01158
      7       3.4049     -0.00000
      8       4.8898     -0.00000
      9       5.3606     -0.00000
     10       7.3141     -0.00000
     11       7.6750     -0.00000
     12       9.2499      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8972      1.00000
      2      -6.7294      1.00000
      3      -4.6671      1.00000
      4      -2.0883      1.00000
      5       1.1585      1.00000
      6       2.2045      1.01158
      7       3.4049     -0.00000
      8       4.8898     -0.00000
      9       5.3606     -0.00000
     10       7.3141     -0.00000
     11       7.6750     -0.00000
     12       9.2500      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7159      1.00000
      2      -3.6961      1.00000
      3      -2.5473      1.00000
      4      -2.5350      1.00000
      5      -0.7710      1.00000
      6       0.0843      1.00000
      7       2.1819      1.00818
      8       2.4013      1.01067
      9       5.2003     -0.00000
     10       5.5726     -0.00000
     11       8.1726      0.00000
     12       8.8210      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7159      1.00000
      2      -3.6961      1.00000
      3      -2.5473      1.00000
      4      -2.5350      1.00000
      5      -0.7710      1.00000
      6       0.0843      1.00000
      7       2.1819      1.00818
      8       2.4013      1.01067
      9       5.2003     -0.00000
     10       5.5726     -0.00000
     11       8.1726      0.00000
     12       8.8210      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7159      1.00000
      2      -3.6961      1.00000
      3      -2.5473      1.00000
      4      -2.5350      1.00000
      5      -0.7710      1.00000
      6       0.0843      1.00000
      7       2.1819      1.00818
      8       2.4013      1.01067
      9       5.2003     -0.00000
     10       5.5726     -0.00000
     11       8.1726      0.00000
     12       8.8210      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7342      1.00000
      2      -7.5718      1.00000
      3      -5.5191      1.00000
      4      -2.9224      1.00000
      5       0.4496      1.00000
      6       3.8145     -0.00000
      7       5.8039     -0.00000
      8       6.2789     -0.00000
      9       6.8446     -0.00000
     10       7.1398     -0.00000
     11       7.2469     -0.00000
     12       8.6508      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7342      1.00000
      2      -7.5718      1.00000
      3      -5.5191      1.00000
      4      -2.9224      1.00000
      5       0.4496      1.00000
      6       3.8145     -0.00000
      7       5.8039     -0.00000
      8       6.2789     -0.00000
      9       6.8446     -0.00000
     10       7.1398     -0.00000
     11       7.2469     -0.00000
     12       8.6508      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7342      1.00000
      2      -7.5718      1.00000
      3      -5.5191      1.00000
      4      -2.9224      1.00000
      5       0.4496      1.00000
      6       3.8145     -0.00000
      7       5.8039     -0.00000
      8       6.2789     -0.00000
      9       6.8446     -0.00000
     10       7.1398     -0.00000
     11       7.2469     -0.00000
     12       8.6508      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3713      1.00000
      2      -4.2001      1.00000
      3      -2.1329      1.00000
      4      -0.4414      1.00000
      5       0.2789      1.00000
      6       1.1791      1.00000
      7       2.9831     -0.00767
      8       3.7721     -0.00000
      9       4.5322     -0.00000
     10       5.3113     -0.00000
     11       6.0510     -0.00000
     12       7.2636     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3713      1.00000
      2      -4.2001      1.00000
      3      -2.1329      1.00000
      4      -0.4414      1.00000
      5       0.2789      1.00000
      6       1.1791      1.00000
      7       2.9831     -0.00767
      8       3.7721     -0.00000
      9       4.5322     -0.00000
     10       5.3113     -0.00000
     11       6.0510     -0.00000
     12       7.2636     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3713      1.00000
      2      -4.2001      1.00000
      3      -2.1329      1.00000
      4      -0.4414      1.00000
      5       0.2789      1.00000
      6       1.1791      1.00000
      7       2.9831     -0.00767
      8       3.7721     -0.00000
      9       4.5322     -0.00000
     10       5.3113     -0.00000
     11       6.0510     -0.00000
     12       7.2636     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3713      1.00000
      2      -4.2001      1.00000
      3      -2.1329      1.00000
      4      -0.4414      1.00000
      5       0.2789      1.00000
      6       1.1791      1.00000
      7       2.9831     -0.00767
      8       3.7721     -0.00000
      9       4.5322     -0.00000
     10       5.3113     -0.00000
     11       6.0510     -0.00000
     12       7.2636     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3713      1.00000
      2      -4.2001      1.00000
      3      -2.1329      1.00000
      4      -0.4414      1.00000
      5       0.2789      1.00000
      6       1.1791      1.00000
      7       2.9831     -0.00767
      8       3.7721     -0.00000
      9       4.5322     -0.00000
     10       5.3113     -0.00000
     11       6.0510     -0.00000
     12       7.2636     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3713      1.00000
      2      -4.2001      1.00000
      3      -2.1329      1.00000
      4      -0.4414      1.00000
      5       0.2789      1.00000
      6       1.1791      1.00000
      7       2.9831     -0.00767
      8       3.7721     -0.00000
      9       4.5322     -0.00000
     10       5.3113     -0.00000
     11       6.0510     -0.00000
     12       7.2636     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1883      1.00000
      2      -1.1361      1.00000
      3      -1.1359      1.00000
      4      -0.1205      1.00000
      5      -0.1083      1.00000
      6      -0.0287      1.00000
      7       1.6995      1.00000
      8       1.7070      1.00000
      9       3.1804     -0.00009
     10       4.7543     -0.00000
     11       4.9980     -0.00000
     12       4.9985     -0.00000
 Fermi energy:         2.5805611961

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1507      1.00000
      2      -9.9863      1.00000
      3      -7.9508      1.00000
      4      -5.2760      1.00000
      5      -1.8766      1.00000
      6       2.0967      1.00165
      7       4.5225     -0.00000
      8       6.5335     -0.00000
      9       6.7271     -0.00000
     10      10.7956      0.00000
     11      10.9046      0.00000
     12      15.7287      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3174      1.00000
      2      -9.1512      1.00000
      3      -7.1079      1.00000
      4      -4.4277      1.00000
      5      -1.0492      1.00000
      6       2.8621     -0.03148
      7       5.2136     -0.00000
      8       7.1965     -0.00000
      9       7.3678     -0.00000
     10       9.2621      0.00000
     11      10.0647      0.00000
     12      11.3967      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3174      1.00000
      2      -9.1512      1.00000
      3      -7.1079      1.00000
      4      -4.4277      1.00000
      5      -1.0492      1.00000
      6       2.8621     -0.03148
      7       5.2136     -0.00000
      8       7.1965     -0.00000
      9       7.3678     -0.00000
     10       9.2621      0.00000
     11      10.0647      0.00000
     12      11.3967      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3174      1.00000
      2      -9.1512      1.00000
      3      -7.1079      1.00000
      4      -4.4277      1.00000
      5      -1.0492      1.00000
      6       2.8621     -0.03148
      7       5.2136     -0.00000
      8       7.1965     -0.00000
      9       7.3678     -0.00000
     10       9.2621      0.00000
     11      10.0647      0.00000
     12      11.3967      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8133      1.00000
      2      -6.6373      1.00000
      3      -4.5674      1.00000
      4      -1.9074      1.00000
      5       1.2619      1.00000
      6       2.3067      1.03287
      7       3.4767     -0.00000
      8       5.2041     -0.00000
      9       5.4318     -0.00000
     10       7.3531     -0.00000
     11       7.7847     -0.00000
     12       9.2764      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8133      1.00000
      2      -6.6373      1.00000
      3      -4.5674      1.00000
      4      -1.9074      1.00000
      5       1.2619      1.00000
      6       2.3067      1.03287
      7       3.4767     -0.00000
      8       5.2041     -0.00000
      9       5.4318     -0.00000
     10       7.3531     -0.00000
     11       7.7847     -0.00000
     12       9.2764      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8133      1.00000
      2      -6.6373      1.00000
      3      -4.5674      1.00000
      4      -1.9074      1.00000
      5       1.2619      1.00000
      6       2.3067      1.03287
      7       3.4767     -0.00000
      8       5.2041     -0.00000
      9       5.4318     -0.00000
     10       7.3531     -0.00000
     11       7.7847     -0.00000
     12       9.2764      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6557      1.00000
      2      -3.6103      1.00000
      3      -2.4825      1.00000
      4      -2.4401      1.00000
      5      -0.6929      1.00000
      6       0.1555      1.00000
      7       2.2826      1.02812
      8       2.6436      0.24702
      9       5.2860     -0.00000
     10       5.6738     -0.00000
     11       8.3578      0.00000
     12       9.0136      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6557      1.00000
      2      -3.6103      1.00000
      3      -2.4825      1.00000
      4      -2.4401      1.00000
      5      -0.6929      1.00000
      6       0.1555      1.00000
      7       2.2826      1.02812
      8       2.6436      0.24702
      9       5.2860     -0.00000
     10       5.6738     -0.00000
     11       8.3578      0.00000
     12       9.0136      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6557      1.00000
      2      -3.6103      1.00000
      3      -2.4825      1.00000
      4      -2.4401      1.00000
      5      -0.6929      1.00000
      6       0.1555      1.00000
      7       2.2826      1.02812
      8       2.6436      0.24702
      9       5.2860     -0.00000
     10       5.6738     -0.00000
     11       8.3578      0.00000
     12       9.0136      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6480      1.00000
      2      -7.4771      1.00000
      3      -5.4151      1.00000
      4      -2.7369      1.00000
      5       0.5930      1.00000
      6       4.2097     -0.00000
      7       5.8717     -0.00000
      8       6.3403     -0.00000
      9       6.8832     -0.00000
     10       7.1934     -0.00000
     11       7.3105     -0.00000
     12       8.6735      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6480      1.00000
      2      -7.4771      1.00000
      3      -5.4151      1.00000
      4      -2.7369      1.00000
      5       0.5930      1.00000
      6       4.2097     -0.00000
      7       5.8717     -0.00000
      8       6.3403     -0.00000
      9       6.8832     -0.00000
     10       7.1934     -0.00000
     11       7.3105     -0.00000
     12       8.6735      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6480      1.00000
      2      -7.4771      1.00000
      3      -5.4151      1.00000
      4      -2.7369      1.00000
      5       0.5930      1.00000
      6       4.2097     -0.00000
      7       5.8717     -0.00000
      8       6.3403     -0.00000
      9       6.8832     -0.00000
     10       7.1934     -0.00000
     11       7.3105     -0.00000
     12       8.6735      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2945      1.00000
      2      -4.1181      1.00000
      3      -2.0472      1.00000
      4      -0.3580      1.00000
      5       0.3621      1.00000
      6       1.2961      1.00000
      7       3.0484     -0.00231
      8       3.8554     -0.00000
      9       4.6318     -0.00000
     10       5.3942     -0.00000
     11       6.1517     -0.00000
     12       7.4658     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2945      1.00000
      2      -4.1181      1.00000
      3      -2.0472      1.00000
      4      -0.3580      1.00000
      5       0.3621      1.00000
      6       1.2961      1.00000
      7       3.0484     -0.00231
      8       3.8554     -0.00000
      9       4.6318     -0.00000
     10       5.3942     -0.00000
     11       6.1517     -0.00000
     12       7.4658     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2945      1.00000
      2      -4.1181      1.00000
      3      -2.0472      1.00000
      4      -0.3580      1.00000
      5       0.3621      1.00000
      6       1.2961      1.00000
      7       3.0484     -0.00231
      8       3.8554     -0.00000
      9       4.6318     -0.00000
     10       5.3942     -0.00000
     11       6.1517     -0.00000
     12       7.4658     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2945      1.00000
      2      -4.1181      1.00000
      3      -2.0472      1.00000
      4      -0.3580      1.00000
      5       0.3621      1.00000
      6       1.2961      1.00000
      7       3.0484     -0.00231
      8       3.8554     -0.00000
      9       4.6318     -0.00000
     10       5.3942     -0.00000
     11       6.1517     -0.00000
     12       7.4658     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2945      1.00000
      2      -4.1181      1.00000
      3      -2.0472      1.00000
      4      -0.3580      1.00000
      5       0.3621      1.00000
      6       1.2961      1.00000
      7       3.0484     -0.00231
      8       3.8554     -0.00000
      9       4.6318     -0.00000
     10       5.3942     -0.00000
     11       6.1517     -0.00000
     12       7.4658     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2945      1.00000
      2      -4.1181      1.00000
      3      -2.0472      1.00000
      4      -0.3580      1.00000
      5       0.3621      1.00000
      6       1.2961      1.00000
      7       3.0484     -0.00231
      8       3.8554     -0.00000
      9       4.6318     -0.00000
     10       5.3942     -0.00000
     11       6.1517     -0.00000
     12       7.4658     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1430      1.00000
      2      -1.0551      1.00000
      3      -1.0548      1.00000
      4      -0.0354      1.00000
      5      -0.0247      1.00000
      6       0.0129      1.00000
      7       1.7489      1.00000
      8       1.7569      1.00000
      9       3.2586     -0.00001
     10       4.8548     -0.00000
     11       5.1294     -0.00000
     12       5.1309     -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
  8.089  13.810   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.810  23.569   0.000  -0.003  -0.000   0.000  -0.008  -0.000
  0.000   0.000   1.878  -0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003  -0.000   1.879   0.000   0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.775   0.000   0.000
 -0.005  -0.008   0.000   5.470   0.000   0.000  15.782   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.088  13.808   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.808  23.566   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879   0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.773  -0.000   0.000
 -0.005  -0.009  -0.000   5.469  -0.000  -0.000  15.780  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.773
 total augmentation occupancy for first ion, spin component:           1
115.861 -61.880  -0.000  -0.286  -0.000   0.000   0.011   0.000
-61.880  33.050   0.000   0.144   0.000  -0.000  -0.004  -0.000
 -0.000   0.000   2.065   0.000  -0.000  -0.320  -0.000   0.000
 -0.286   0.144   0.000   1.657  -0.000  -0.000  -0.254   0.000
 -0.000   0.000  -0.000  -0.000   2.065   0.000   0.000  -0.320
  0.000  -0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
  0.011  -0.004  -0.000  -0.254   0.000   0.000   0.039  -0.000
  0.000  -0.000   0.000   0.000  -0.320  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.049   0.020  -0.000   0.139   0.000   0.000  -0.021  -0.000
  0.020  -0.008   0.000  -0.074  -0.000  -0.000   0.011   0.000
 -0.000   0.000   0.017   0.000   0.000  -0.003  -0.000  -0.000
  0.139  -0.074   0.000   0.166  -0.000  -0.000  -0.024   0.000
  0.000  -0.000   0.000  -0.000   0.017  -0.000   0.000  -0.003
  0.000  -0.000  -0.003  -0.000  -0.000   0.000   0.000   0.000
 -0.021   0.011  -0.000  -0.024   0.000   0.000   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.003   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.8449: real time     17.9720
    FORNL :  cpu time      0.3046: real time      0.3087
    FORCOR:  cpu time      1.8673: real time      1.8779
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.873E-07 -.929E-06 0.152E+03   0.470E-13 0.280E-13 -.151E+03   0.234E-06 0.800E-06 -.808E+00
   -.512E-06 0.165E-05 0.487E+02   -.115E-12 -.660E-13 -.497E+02   0.668E-06 -.176E-05 0.107E+01
   -.112E-07 0.183E-05 -.489E+02   0.110E-12 0.668E-13 0.499E+02   0.120E-06 -.202E-05 -.104E+01
   0.489E-06 -.556E-06 -.152E+03   -.411E-13 -.241E-13 0.151E+03   -.379E-06 0.395E-06 0.778E+00
 -----------------------------------------------------------------------------------------------
   -.191E-06 0.211E-05 0.204E-01   0.721E-15 0.484E-14 0.000E+00   0.643E-06 -.258E-05 -.436E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000     -0.028526
      1.42873      0.82488      2.36150        -0.000001     -0.000000      0.009634
      2.85746      1.64976      4.77635         0.000001      0.000000      0.013927
      0.00000      0.00000      7.14434        -0.000000     -0.000000      0.004966
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000001      0.015887


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08980759 eV

  energy  without entropy=      -11.09792080  energy(sigma->0) =      -11.09251199
 
 d Force = 0.5775871E-05[ 0.559E-05, 0.596E-05]  d Energy = 0.1311366E-04-0.734E-05
 d Force = 0.4618423E-01[ 0.462E-01, 0.462E-01]  d Ewald  = 0.4618423E-01-0.219E-11


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


    POTLOK:  cpu time      1.8646: real time      1.8755


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.150E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.3103
 eigenvalue spectrum of G is  0.3103


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


    WAVPRE:  cpu time      0.0053: real time      0.0438
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0164: real time      0.0165
    POTLOK:  cpu time      1.8712: real time      1.8827
    EDDIAG:  cpu time     21.7223: real time     21.8947
    CHARGE:  cpu time      0.0886: real time      0.0896
 writing wavefunctions
     LOOP+:  cpu time    305.0968: real time    307.7603


--------------------------------------- Iteration     37(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6458: real time      0.6510
    SETDIJ:  cpu time      1.2210: real time      1.2265
    TRIAL :  cpu time     21.8212: real time     21.9959
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0898: real time      0.0907
    --------------------------------------------
      LOOP:  cpu time     23.7806: real time     23.9678

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5010646E-03  (-0.1534557E-02)
 number of electron      12.0000000 magnetization       0.2330798
 augmentation part       -0.0035331 magnetization       0.0002354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.05925512
  -Hartree energ DENC   =      -482.57248911
  -exchange      EXHF   =        26.34456481
  -V(xc)+E(xc)   XCENC  =       -66.95989001
  PAW double counting   =     83202.95808802   -83122.18984619
  entropy T*S    EENTRO =         0.00813426
  eigenvalues    EBANDS =       -34.64655111
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08930436 eV

  energy without entropy =      -11.09743862  energy(sigma->0) =      -11.09201578
  exchange ACFDT corr.  =         0.00331278  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     37(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6484
    SETDIJ:  cpu time      1.2271: real time      1.2327
    TRIAL :  cpu time     21.8317: real time     22.0061
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0890: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.7923: real time     23.9785

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3425157E-03  (-0.7040262E-04)
 number of electron      12.0000000 magnetization       0.2330593
 augmentation part       -0.0035325 magnetization       0.0002351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.05925512
  -Hartree energ DENC   =      -482.51942599
  -exchange      EXHF   =        26.34421360
  -V(xc)+E(xc)   XCENC  =       -66.96000926
  PAW double counting   =     83202.38782844   -83121.61956759
  entropy T*S    EENTRO =         0.00813443
  eigenvalues    EBANDS =       -34.69950861
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08964688 eV

  energy without entropy =      -11.09778131  energy(sigma->0) =      -11.09235836
  exchange ACFDT corr.  =         0.00331295  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     37(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6483
    SETDIJ:  cpu time      1.2287: real time      1.2340
    TRIAL :  cpu time     21.8414: real time     22.0166
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.8038: real time     23.9906

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5941541E-04  (-0.3846299E-03)
 number of electron      12.0000000 magnetization       0.2330637
 augmentation part       -0.0035326 magnetization       0.0002349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.05925512
  -Hartree energ DENC   =      -482.47843793
  -exchange      EXHF   =        26.34390612
  -V(xc)+E(xc)   XCENC  =       -66.96011623
  PAW double counting   =     83202.11993387   -83121.35165010
  entropy T*S    EENTRO =         0.00813227
  eigenvalues    EBANDS =       -34.74016473
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08970630 eV

  energy without entropy =      -11.09783857  energy(sigma->0) =      -11.09241705
  exchange ACFDT corr.  =         0.00331209  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     37(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6487
    SETDIJ:  cpu time      1.2318: real time      1.2370
    TRIAL :  cpu time     21.8579: real time     22.0317
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0889: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.8235: real time     24.0092

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6541923E-04  (-0.3534965E-04)
 number of electron      12.0000000 magnetization       0.2330756
 augmentation part       -0.0035334 magnetization       0.0002348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.05925512
  -Hartree energ DENC   =      -482.47323886
  -exchange      EXHF   =        26.34379417
  -V(xc)+E(xc)   XCENC  =       -66.96015958
  PAW double counting   =     83202.27035549   -83121.50207854
  entropy T*S    EENTRO =         0.00813069
  eigenvalues    EBANDS =       -34.74526494
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08977172 eV

  energy without entropy =      -11.09790241  energy(sigma->0) =      -11.09248195
  exchange ACFDT corr.  =         0.00331107  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     37(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6487
    SETDIJ:  cpu time      1.2231: real time      1.2292
    TRIAL :  cpu time     21.8360: real time     22.0083
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0890: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.7933: real time     23.9776

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2953726E-04  (-0.9505612E-04)
 number of electron      12.0000000 magnetization       0.2330847
 augmentation part       -0.0035344 magnetization       0.0002347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.05925512
  -Hartree energ DENC   =      -482.48787429
  -exchange      EXHF   =        26.34382808
  -V(xc)+E(xc)   XCENC  =       -66.96015351
  PAW double counting   =     83202.50199063   -83121.73371621
  entropy T*S    EENTRO =         0.00813019
  eigenvalues    EBANDS =       -34.73069492
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08980125 eV

  energy without entropy =      -11.09793144  energy(sigma->0) =      -11.09251131
  exchange ACFDT corr.  =         0.00331067  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     37(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6486
    SETDIJ:  cpu time      1.2320: real time      1.2375
    TRIAL :  cpu time     21.8425: real time     22.0153
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.8087: real time     23.9930

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1216930E-04  (-0.1397111E-04)
 number of electron      12.0000000 magnetization       0.2330898
 augmentation part       -0.0035348 magnetization       0.0002345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.05925512
  -Hartree energ DENC   =      -482.50016185
  -exchange      EXHF   =        26.34389881
  -V(xc)+E(xc)   XCENC  =       -66.96013311
  PAW double counting   =     83202.85532802   -83122.08705369
  entropy T*S    EENTRO =         0.00813008
  eigenvalues    EBANDS =       -34.71851006
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08981342 eV

  energy without entropy =      -11.09794350  energy(sigma->0) =      -11.09252345
  exchange ACFDT corr.  =         0.00331069  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     37(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6489
    SETDIJ:  cpu time      1.2331: real time      1.2385
    TRIAL :  cpu time     21.8213: real time     21.9944
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.7888: real time     23.9734

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1110364E-04  (-0.2351061E-04)
 number of electron      12.0000000 magnetization       0.2330914
 augmentation part       -0.0035348 magnetization       0.0002343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.05925512
  -Hartree energ DENC   =      -482.50222989
  -exchange      EXHF   =        26.34394566
  -V(xc)+E(xc)   XCENC  =       -66.96011892
  PAW double counting   =     83203.54962192   -83122.78134957
  entropy T*S    EENTRO =         0.00813020
  eigenvalues    EBANDS =       -34.71651207
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08982453 eV

  energy without entropy =      -11.09795473  energy(sigma->0) =      -11.09253459
  exchange ACFDT corr.  =         0.00331074  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     37(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6492
    SETDIJ:  cpu time      1.2213: real time      1.2267
    TRIAL :  cpu time     21.8233: real time     21.9969
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.7280: real time     21.9008
    CHARGE:  cpu time      0.0891: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     45.5072: real time     45.8652

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1881504E-05  (-0.4652559E-05)
 number of electron      12.0000000 magnetization       0.2330918
 augmentation part       -0.0035344 magnetization       0.0002342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.05925512
  -Hartree energ DENC   =      -482.49841415
  -exchange      EXHF   =        26.34395346
  -V(xc)+E(xc)   XCENC  =       -66.96011496
  PAW double counting   =     83204.46418565   -83123.69592132
  entropy T*S    EENTRO =         0.00813050
  eigenvalues    EBANDS =       -34.72033817
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08982641 eV

  energy without entropy =      -11.09795691  energy(sigma->0) =      -11.09253657
  exchange ACFDT corr.  =         0.00331078  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0966


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5635       2 -70.3193       3 -70.3350       4 -70.5993
 
 
 
 E-fermi :   2.5799     XC(G=0):  -4.8086     alpha+bet : -8.1680

 Fermi energy:         2.5799467029

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2429      1.00000
      2     -10.0928      1.00000
      3      -8.0800      1.00000
      4      -5.5070      1.00000
      5      -2.1112      1.00000
      6       1.4085      1.00000
      7       4.4111     -0.00000
      8       6.4632     -0.00000
      9       6.5868     -0.00000
     10      10.6905      0.00000
     11      10.8252      0.00000
     12      15.6865      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4066      1.00000
      2      -9.2528      1.00000
      3      -7.2273      1.00000
      4      -4.6418      1.00000
      5      -1.2502      1.00000
      6       2.2740      1.02634
      7       5.1231     -0.00000
      8       7.1403     -0.00000
      9       7.2491     -0.00000
     10       9.2119      0.00000
     11      10.0123      0.00000
     12      11.3168      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4066      1.00000
      2      -9.2528      1.00000
      3      -7.2273      1.00000
      4      -4.6418      1.00000
      5      -1.2502      1.00000
      6       2.2740      1.02634
      7       5.1231     -0.00000
      8       7.1403     -0.00000
      9       7.2491     -0.00000
     10       9.2119      0.00000
     11      10.0123      0.00000
     12      11.3168      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4066      1.00000
      2      -9.2528      1.00000
      3      -7.2273      1.00000
      4      -4.6418      1.00000
      5      -1.2502      1.00000
      6       2.2740      1.02634
      7       5.1231     -0.00000
      8       7.1403     -0.00000
      9       7.2491     -0.00000
     10       9.2119      0.00000
     11      10.0123      0.00000
     12      11.3168      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8948      1.00000
      2      -6.7280      1.00000
      3      -4.6664      1.00000
      4      -2.0886      1.00000
      5       1.1592      1.00000
      6       2.2065      1.01196
      7       3.4061     -0.00000
      8       4.8889     -0.00000
      9       5.3612     -0.00000
     10       7.3130     -0.00000
     11       7.6746     -0.00000
     12       9.2492      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8948      1.00000
      2      -6.7280      1.00000
      3      -4.6664      1.00000
      4      -2.0886      1.00000
      5       1.1592      1.00000
      6       2.2065      1.01196
      7       3.4061     -0.00000
      8       4.8889     -0.00000
      9       5.3612     -0.00000
     10       7.3130     -0.00000
     11       7.6746     -0.00000
     12       9.2492      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8948      1.00000
      2      -6.7280      1.00000
      3      -4.6664      1.00000
      4      -2.0886      1.00000
      5       1.1592      1.00000
      6       2.2065      1.01196
      7       3.4061     -0.00000
      8       4.8889     -0.00000
      9       5.3612     -0.00000
     10       7.3130     -0.00000
     11       7.6746     -0.00000
     12       9.2493      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7135      1.00000
      2      -3.6938      1.00000
      3      -2.5452      1.00000
      4      -2.5344      1.00000
      5      -0.7701      1.00000
      6       0.0849      1.00000
      7       2.1816      1.00821
      8       2.4009      1.01048
      9       5.2007     -0.00000
     10       5.5728     -0.00000
     11       8.1715      0.00000
     12       8.8206      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7135      1.00000
      2      -3.6938      1.00000
      3      -2.5452      1.00000
      4      -2.5344      1.00000
      5      -0.7701      1.00000
      6       0.0849      1.00000
      7       2.1816      1.00821
      8       2.4009      1.01048
      9       5.2007     -0.00000
     10       5.5728     -0.00000
     11       8.1715      0.00000
     12       8.8206      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7135      1.00000
      2      -3.6938      1.00000
      3      -2.5452      1.00000
      4      -2.5344      1.00000
      5      -0.7701      1.00000
      6       0.0849      1.00000
      7       2.1816      1.00821
      8       2.4009      1.01048
      9       5.2007     -0.00000
     10       5.5728     -0.00000
     11       8.1715      0.00000
     12       8.8206      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7318      1.00000
      2      -7.5704      1.00000
      3      -5.5184      1.00000
      4      -2.9227      1.00000
      5       0.4500      1.00000
      6       3.8139     -0.00000
      7       5.8054     -0.00000
      8       6.2809     -0.00000
      9       6.8442     -0.00000
     10       7.1414     -0.00000
     11       7.2475     -0.00000
     12       8.6502      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7318      1.00000
      2      -7.5704      1.00000
      3      -5.5184      1.00000
      4      -2.9227      1.00000
      5       0.4500      1.00000
      6       3.8139     -0.00000
      7       5.8054     -0.00000
      8       6.2809     -0.00000
      9       6.8442     -0.00000
     10       7.1414     -0.00000
     11       7.2475     -0.00000
     12       8.6502      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7318      1.00000
      2      -7.5704      1.00000
      3      -5.5184      1.00000
      4      -2.9227      1.00000
      5       0.4500      1.00000
      6       3.8139     -0.00000
      7       5.8054     -0.00000
      8       6.2809     -0.00000
      9       6.8442     -0.00000
     10       7.1414     -0.00000
     11       7.2475     -0.00000
     12       8.6502      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3689      1.00000
      2      -4.1988      1.00000
      3      -2.1321      1.00000
      4      -0.4392      1.00000
      5       0.2794      1.00000
      6       1.1798      1.00000
      7       2.9838     -0.00750
      8       3.7727     -0.00000
      9       4.5339     -0.00000
     10       5.3118     -0.00000
     11       6.0514     -0.00000
     12       7.2626     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3689      1.00000
      2      -4.1988      1.00000
      3      -2.1321      1.00000
      4      -0.4392      1.00000
      5       0.2794      1.00000
      6       1.1798      1.00000
      7       2.9838     -0.00750
      8       3.7727     -0.00000
      9       4.5339     -0.00000
     10       5.3118     -0.00000
     11       6.0514     -0.00000
     12       7.2626     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3689      1.00000
      2      -4.1988      1.00000
      3      -2.1321      1.00000
      4      -0.4392      1.00000
      5       0.2794      1.00000
      6       1.1798      1.00000
      7       2.9838     -0.00750
      8       3.7727     -0.00000
      9       4.5339     -0.00000
     10       5.3118     -0.00000
     11       6.0514     -0.00000
     12       7.2626     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3689      1.00000
      2      -4.1988      1.00000
      3      -2.1321      1.00000
      4      -0.4392      1.00000
      5       0.2794      1.00000
      6       1.1798      1.00000
      7       2.9838     -0.00750
      8       3.7727     -0.00000
      9       4.5339     -0.00000
     10       5.3118     -0.00000
     11       6.0514     -0.00000
     12       7.2626     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3689      1.00000
      2      -4.1988      1.00000
      3      -2.1321      1.00000
      4      -0.4392      1.00000
      5       0.2794      1.00000
      6       1.1798      1.00000
      7       2.9838     -0.00750
      8       3.7727     -0.00000
      9       4.5339     -0.00000
     10       5.3118     -0.00000
     11       6.0514     -0.00000
     12       7.2626     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3689      1.00000
      2      -4.1988      1.00000
      3      -2.1321      1.00000
      4      -0.4392      1.00000
      5       0.2794      1.00000
      6       1.1798      1.00000
      7       2.9838     -0.00750
      8       3.7727     -0.00000
      9       4.5339     -0.00000
     10       5.3118     -0.00000
     11       6.0514     -0.00000
     12       7.2626     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1859      1.00000
      2      -1.1343      1.00000
      3      -1.1330      1.00000
      4      -0.1148      1.00000
      5      -0.1113      1.00000
      6      -0.0272      1.00000
      7       1.6958      1.00000
      8       1.7123      1.00000
      9       3.1808     -0.00009
     10       4.7539     -0.00000
     11       4.9930     -0.00000
     12       5.0026     -0.00000
 Fermi energy:         2.5799467029

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1482      1.00000
      2      -9.9849      1.00000
      3      -7.9499      1.00000
      4      -5.2761      1.00000
      5      -1.8762      1.00000
      6       2.0957      1.00164
      7       4.5213     -0.00000
      8       6.5328     -0.00000
      9       6.7258     -0.00000
     10      10.7948      0.00000
     11      10.9040      0.00000
     12      15.7323      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3149      1.00000
      2      -9.1497      1.00000
      3      -7.1070      1.00000
      4      -4.4279      1.00000
      5      -1.0488      1.00000
      6       2.8612     -0.03153
      7       5.2125     -0.00000
      8       7.1959     -0.00000
      9       7.3666     -0.00000
     10       9.2643      0.00000
     11      10.0658      0.00000
     12      11.3961      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3149      1.00000
      2      -9.1497      1.00000
      3      -7.1070      1.00000
      4      -4.4279      1.00000
      5      -1.0488      1.00000
      6       2.8612     -0.03153
      7       5.2125     -0.00000
      8       7.1959     -0.00000
      9       7.3666     -0.00000
     10       9.2643      0.00000
     11      10.0658      0.00000
     12      11.3961      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3149      1.00000
      2      -9.1497      1.00000
      3      -7.1070      1.00000
      4      -4.4279      1.00000
      5      -1.0488      1.00000
      6       2.8612     -0.03153
      7       5.2125     -0.00000
      8       7.1959     -0.00000
      9       7.3666     -0.00000
     10       9.2643      0.00000
     11      10.0658      0.00000
     12      11.3961      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8109      1.00000
      2      -6.6358      1.00000
      3      -4.5665      1.00000
      4      -1.9075      1.00000
      5       1.2627      1.00000
      6       2.3087      1.03323
      7       3.4780     -0.00000
      8       5.2033     -0.00000
      9       5.4324     -0.00000
     10       7.3520     -0.00000
     11       7.7845     -0.00000
     12       9.2758      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8109      1.00000
      2      -6.6358      1.00000
      3      -4.5665      1.00000
      4      -1.9075      1.00000
      5       1.2627      1.00000
      6       2.3087      1.03323
      7       3.4780     -0.00000
      8       5.2033     -0.00000
      9       5.4324     -0.00000
     10       7.3520     -0.00000
     11       7.7845     -0.00000
     12       9.2758      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8109      1.00000
      2      -6.6358      1.00000
      3      -4.5665      1.00000
      4      -1.9075      1.00000
      5       1.2627      1.00000
      6       2.3087      1.03323
      7       3.4780     -0.00000
      8       5.2033     -0.00000
      9       5.4324     -0.00000
     10       7.3520     -0.00000
     11       7.7845     -0.00000
     12       9.2758      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6532      1.00000
      2      -3.6078      1.00000
      3      -2.4809      1.00000
      4      -2.4388      1.00000
      5      -0.6920      1.00000
      6       0.1561      1.00000
      7       2.2823      1.02818
      8       2.6437      0.24496
      9       5.2865     -0.00000
     10       5.6742     -0.00000
     11       8.3567      0.00000
     12       9.0134      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6532      1.00000
      2      -3.6078      1.00000
      3      -2.4809      1.00000
      4      -2.4388      1.00000
      5      -0.6920      1.00000
      6       0.1561      1.00000
      7       2.2823      1.02818
      8       2.6437      0.24497
      9       5.2865     -0.00000
     10       5.6742     -0.00000
     11       8.3567      0.00000
     12       9.0134      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6532      1.00000
      2      -3.6078      1.00000
      3      -2.4809      1.00000
      4      -2.4388      1.00000
      5      -0.6920      1.00000
      6       0.1561      1.00000
      7       2.2823      1.02818
      8       2.6437      0.24496
      9       5.2865     -0.00000
     10       5.6742     -0.00000
     11       8.3567      0.00000
     12       9.0134      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6456      1.00000
      2      -7.4757      1.00000
      3      -5.4143      1.00000
      4      -2.7370      1.00000
      5       0.5934      1.00000
      6       4.2091     -0.00000
      7       5.8732     -0.00000
      8       6.3423     -0.00000
      9       6.8829     -0.00000
     10       7.1949     -0.00000
     11       7.3113     -0.00000
     12       8.6728      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6456      1.00000
      2      -7.4757      1.00000
      3      -5.4143      1.00000
      4      -2.7370      1.00000
      5       0.5934      1.00000
      6       4.2091     -0.00000
      7       5.8732     -0.00000
      8       6.3423     -0.00000
      9       6.8829     -0.00000
     10       7.1949     -0.00000
     11       7.3113     -0.00000
     12       8.6728      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6456      1.00000
      2      -7.4757      1.00000
      3      -5.4143      1.00000
      4      -2.7370      1.00000
      5       0.5934      1.00000
      6       4.2091     -0.00000
      7       5.8732     -0.00000
      8       6.3423     -0.00000
      9       6.8829     -0.00000
     10       7.1949     -0.00000
     11       7.3113     -0.00000
     12       8.6728      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2920      1.00000
      2      -4.1166      1.00000
      3      -2.0463      1.00000
      4      -0.3557      1.00000
      5       0.3628      1.00000
      6       1.2969      1.00000
      7       3.0491     -0.00224
      8       3.8562     -0.00000
      9       4.6335     -0.00000
     10       5.3949     -0.00000
     11       6.1522     -0.00000
     12       7.4648     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2920      1.00000
      2      -4.1166      1.00000
      3      -2.0463      1.00000
      4      -0.3557      1.00000
      5       0.3628      1.00000
      6       1.2969      1.00000
      7       3.0491     -0.00224
      8       3.8562     -0.00000
      9       4.6335     -0.00000
     10       5.3949     -0.00000
     11       6.1522     -0.00000
     12       7.4648     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2920      1.00000
      2      -4.1166      1.00000
      3      -2.0463      1.00000
      4      -0.3557      1.00000
      5       0.3628      1.00000
      6       1.2969      1.00000
      7       3.0491     -0.00224
      8       3.8562     -0.00000
      9       4.6335     -0.00000
     10       5.3949     -0.00000
     11       6.1522     -0.00000
     12       7.4648     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2920      1.00000
      2      -4.1166      1.00000
      3      -2.0463      1.00000
      4      -0.3557      1.00000
      5       0.3628      1.00000
      6       1.2969      1.00000
      7       3.0491     -0.00224
      8       3.8562     -0.00000
      9       4.6335     -0.00000
     10       5.3949     -0.00000
     11       6.1522     -0.00000
     12       7.4648     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2920      1.00000
      2      -4.1166      1.00000
      3      -2.0463      1.00000
      4      -0.3557      1.00000
      5       0.3628      1.00000
      6       1.2969      1.00000
      7       3.0491     -0.00224
      8       3.8562     -0.00000
      9       4.6335     -0.00000
     10       5.3949     -0.00000
     11       6.1522     -0.00000
     12       7.4648     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2920      1.00000
      2      -4.1166      1.00000
      3      -2.0463      1.00000
      4      -0.3557      1.00000
      5       0.3628      1.00000
      6       1.2969      1.00000
      7       3.0491     -0.00224
      8       3.8562     -0.00000
      9       4.6335     -0.00000
     10       5.3949     -0.00000
     11       6.1522     -0.00000
     12       7.4648     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1405      1.00000
      2      -1.0529      1.00000
      3      -1.0521      1.00000
      4      -0.0305      1.00000
      5      -0.0268      1.00000
      6       0.0144      1.00000
      7       1.7463      1.00000
      8       1.7614      1.00000
      9       3.2591     -0.00001
     10       4.8544     -0.00000
     11       5.1245     -0.00000
     12       5.1354     -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
  8.088  13.808  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000
 13.808  23.566  -0.000  -0.003  -0.000  -0.000  -0.008  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.879   0.000   0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.774   0.000   0.000
 -0.005  -0.008   0.000   5.470   0.000   0.000  15.781   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.087  13.806   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.806  23.564   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879   0.000  -0.000   5.469   0.000
  0.000   0.000   0.000   0.000   1.878   0.000   0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.772  -0.000   0.000
 -0.005  -0.009  -0.000   5.469   0.000  -0.000  15.779   0.000
  0.000   0.000   0.000   0.000   5.467   0.000   0.000  15.772
 total augmentation occupancy for first ion, spin component:           1
115.871 -61.885  -0.000  -0.287  -0.000   0.000   0.011   0.000
-61.885  33.053   0.000   0.144   0.000  -0.000  -0.004  -0.000
 -0.000   0.000   2.066   0.000  -0.000  -0.320  -0.000   0.000
 -0.287   0.144   0.000   1.657   0.000  -0.000  -0.254  -0.000
 -0.000   0.000  -0.000   0.000   2.066   0.000  -0.000  -0.320
  0.000  -0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
  0.011  -0.004  -0.000  -0.254  -0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.320  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.049   0.020  -0.000   0.139   0.000   0.000  -0.021  -0.000
  0.020  -0.008   0.000  -0.074  -0.000  -0.000   0.011   0.000
 -0.000   0.000   0.017   0.000   0.000  -0.003   0.000  -0.000
  0.139  -0.074   0.000   0.166  -0.000  -0.000  -0.024   0.000
  0.000  -0.000   0.000  -0.000   0.017  -0.000   0.000  -0.003
  0.000  -0.000  -0.003  -0.000  -0.000   0.000  -0.000   0.000
 -0.021   0.011   0.000  -0.024   0.000  -0.000   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.003   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.9012: real time     18.0280
    FORNL :  cpu time      0.3050: real time      0.3092
    FORCOR:  cpu time      1.8672: real time      1.8774
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.218E-06 -.468E-06 0.152E+03   0.429E-13 0.284E-13 -.151E+03   0.336E-06 0.489E-06 -.806E+00
   -.151E-06 -.382E-07 0.487E+02   -.120E-12 -.656E-13 -.497E+02   0.691E-07 0.187E-06 0.107E+01
   0.298E-06 0.232E-06 -.489E+02   0.123E-12 0.671E-13 0.499E+02   -.535E-06 0.265E-07 -.104E+01
   0.353E-06 -.264E-06 -.152E+03   -.455E-13 -.250E-13 0.151E+03   -.321E-06 0.291E-06 0.778E+00
 -----------------------------------------------------------------------------------------------
   0.207E-06 -.657E-06 -.195E-01   0.721E-15 0.484E-14 0.000E+00   -.451E-06 0.993E-06 -.768E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000     -0.018996
      1.42873      0.82488      2.36192        -0.000000     -0.000000      0.000940
      2.85746      1.64976      4.77720         0.000001      0.000001      0.007045
      0.00000      0.00000      7.14551        -0.000000     -0.000000      0.011011
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.020481


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08982641 eV

  energy  without entropy=      -11.09795691  energy(sigma->0) =      -11.09253657
 
 d Force = 0.2050242E-04[ 0.193E-04, 0.217E-04]  d Energy = 0.1881701E-04 0.169E-05
 d Force = 0.1989585E+00[ 0.199E+00, 0.199E+00]  d Ewald  = 0.1989585E+00-0.765E-10


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


    POTLOK:  cpu time      1.8756: real time      1.8864


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.829E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.3084
 eigenvalue spectrum of G is  0.3084


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


    WAVPRE:  cpu time      0.0053: real time      0.0559
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0166: real time      0.0167
    POTLOK:  cpu time      1.8751: real time      1.8862
    EDDIAG:  cpu time     21.7664: real time     21.9393
    CHARGE:  cpu time      0.0891: real time      0.0900
 writing wavefunctions
     LOOP+:  cpu time    257.9962: real time    260.2209


--------------------------------------- Iteration     38(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6483: real time      0.6532
    SETDIJ:  cpu time      1.2294: real time      1.2349
    TRIAL :  cpu time     21.8488: real time     22.0239
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0895: real time      0.0905
    --------------------------------------------
      LOOP:  cpu time     23.8188: real time     24.0060

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4433347E-03  (-0.1407927E-02)
 number of electron      12.0000000 magnetization       0.2331843
 augmentation part       -0.0035381 magnetization       0.0002346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.97974590
  -Hartree energ DENC   =      -482.46684378
  -exchange      EXHF   =        26.34374380
  -V(xc)+E(xc)   XCENC  =       -66.96018231
  PAW double counting   =     83202.95299191   -83122.18470794
  entropy T*S    EENTRO =         0.00813647
  eigenvalues    EBANDS =       -34.67169832
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08938119 eV

  energy without entropy =      -11.09751766  energy(sigma->0) =      -11.09209335
  exchange ACFDT corr.  =         0.00331752  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     38(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6483
    SETDIJ:  cpu time      1.2230: real time      1.2291
    TRIAL :  cpu time     21.7995: real time     21.9721
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0890: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.7560: real time     23.9409

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3078831E-03  (-0.4215034E-04)
 number of electron      12.0000000 magnetization       0.2331727
 augmentation part       -0.0035376 magnetization       0.0002344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.97974590
  -Hartree energ DENC   =      -482.43321229
  -exchange      EXHF   =        26.34357986
  -V(xc)+E(xc)   XCENC  =       -66.96024025
  PAW double counting   =     83202.98226752   -83122.21398459
  entropy T*S    EENTRO =         0.00813736
  eigenvalues    EBANDS =       -34.70541484
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08968907 eV

  energy without entropy =      -11.09782644  energy(sigma->0) =      -11.09240153
  exchange ACFDT corr.  =         0.00331714  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     38(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6490
    SETDIJ:  cpu time      1.2323: real time      1.2376
    TRIAL :  cpu time     21.8032: real time     21.9773
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0892: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.7699: real time     23.9555

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3812015E-04  (-0.3586071E-03)
 number of electron      12.0000000 magnetization       0.2331712
 augmentation part       -0.0035372 magnetization       0.0002343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.97974590
  -Hartree energ DENC   =      -482.40793555
  -exchange      EXHF   =        26.34342787
  -V(xc)+E(xc)   XCENC  =       -66.96029347
  PAW double counting   =     83203.19822928   -83122.42992992
  entropy T*S    EENTRO =         0.00813783
  eigenvalues    EBANDS =       -34.73054182
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08972719 eV

  energy without entropy =      -11.09786502  energy(sigma->0) =      -11.09243980
  exchange ACFDT corr.  =         0.00331704  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     38(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6490
    SETDIJ:  cpu time      1.2284: real time      1.2338
    TRIAL :  cpu time     21.8192: real time     21.9921
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0888: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.7815: real time     23.9662

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6325961E-04  (-0.2465831E-04)
 number of electron      12.0000000 magnetization       0.2331801
 augmentation part       -0.0035370 magnetization       0.0002341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.97974590
  -Hartree energ DENC   =      -482.40572911
  -exchange      EXHF   =        26.34336948
  -V(xc)+E(xc)   XCENC  =       -66.96031435
  PAW double counting   =     83203.80659719   -83123.03829316
  entropy T*S    EENTRO =         0.00813690
  eigenvalues    EBANDS =       -34.73273739
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08979045 eV

  energy without entropy =      -11.09792735  energy(sigma->0) =      -11.09250275
  exchange ACFDT corr.  =         0.00331715  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     38(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6443: real time      0.6492
    SETDIJ:  cpu time      1.2277: real time      1.2338
    TRIAL :  cpu time     21.8205: real time     21.9929
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0892: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.7832: real time     23.9674

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2131845E-04  (-0.8928694E-04)
 number of electron      12.0000000 magnetization       0.2331885
 augmentation part       -0.0035369 magnetization       0.0002340

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.97974590
  -Hartree energ DENC   =      -482.41606351
  -exchange      EXHF   =        26.34339433
  -V(xc)+E(xc)   XCENC  =       -66.96030768
  PAW double counting   =     83204.68093001   -83123.91262268
  entropy T*S    EENTRO =         0.00813600
  eigenvalues    EBANDS =       -34.72245819
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08981177 eV

  energy without entropy =      -11.09794777  energy(sigma->0) =      -11.09252377
  exchange ACFDT corr.  =         0.00331699  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     38(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6486
    SETDIJ:  cpu time      1.2313: real time      1.2368
    TRIAL :  cpu time     21.8255: real time     21.9977
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0896: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.7912: real time     23.9750

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1184108E-04  (-0.9969750E-05)
 number of electron      12.0000000 magnetization       0.2331902
 augmentation part       -0.0035368 magnetization       0.0002339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.97974590
  -Hartree energ DENC   =      -482.42416066
  -exchange      EXHF   =        26.34343675
  -V(xc)+E(xc)   XCENC  =       -66.96029515
  PAW double counting   =     83205.61515409   -83124.84685751
  entropy T*S    EENTRO =         0.00813615
  eigenvalues    EBANDS =       -34.71441618
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08982361 eV

  energy without entropy =      -11.09795977  energy(sigma->0) =      -11.09253566
  exchange ACFDT corr.  =         0.00331683  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     38(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6492
    SETDIJ:  cpu time      1.2321: real time      1.2374
    TRIAL :  cpu time     21.8321: real time     22.0051
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.7985: real time     23.9832

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8244388E-05  (-0.2248212E-04)
 number of electron      12.0000000 magnetization       0.2331885
 augmentation part       -0.0035366 magnetization       0.0002338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.97974590
  -Hartree energ DENC   =      -482.42491589
  -exchange      EXHF   =        26.34345696
  -V(xc)+E(xc)   XCENC  =       -66.96028893
  PAW double counting   =     83206.38821806   -83125.61993161
  entropy T*S    EENTRO =         0.00813673
  eigenvalues    EBANDS =       -34.71368566
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08983186 eV

  energy without entropy =      -11.09796859  energy(sigma->0) =      -11.09254410
  exchange ACFDT corr.  =         0.00331692  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     38(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6445: real time      0.6494
    SETDIJ:  cpu time      1.2205: real time      1.2266
    TRIAL :  cpu time     21.8079: real time     21.9794
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.6979: real time     21.8708
    CHARGE:  cpu time      0.0887: real time      0.0896
    --------------------------------------------
      LOOP:  cpu time     45.4611: real time     45.8174

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2141474E-05  (-0.3453252E-05)
 number of electron      12.0000000 magnetization       0.2331884
 augmentation part       -0.0035364 magnetization       0.0002338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.97974590
  -Hartree energ DENC   =      -482.42167579
  -exchange      EXHF   =        26.34345398
  -V(xc)+E(xc)   XCENC  =       -66.96028897
  PAW double counting   =     83207.00987477   -83126.24158851
  entropy T*S    EENTRO =         0.00813696
  eigenvalues    EBANDS =       -34.71692804
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08983400 eV

  energy without entropy =      -11.09797096  energy(sigma->0) =      -11.09254632
  exchange ACFDT corr.  =         0.00331708  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0799


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5916       2 -70.3321       3 -70.3220       4 -70.5710
 
 
 
 E-fermi :   2.5796     XC(G=0):  -4.8086     alpha+bet : -8.1680

 Fermi energy:         2.5796089030

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2424      1.00000
      2     -10.0924      1.00000
      3      -8.0796      1.00000
      4      -5.5073      1.00000
      5      -2.1112      1.00000
      6       1.4081      1.00000
      7       4.4108     -0.00000
      8       6.4631     -0.00000
      9       6.5864     -0.00000
     10      10.6902      0.00000
     11      10.8251      0.00000
     12      15.6868      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4061      1.00000
      2      -9.2524      1.00000
      3      -7.2269      1.00000
      4      -4.6421      1.00000
      5      -1.2501      1.00000
      6       2.2736      1.02630
      7       5.1229     -0.00000
      8       7.1402     -0.00000
      9       7.2488     -0.00000
     10       9.2123      0.00000
     11      10.0127      0.00000
     12      11.3166      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4061      1.00000
      2      -9.2524      1.00000
      3      -7.2269      1.00000
      4      -4.6421      1.00000
      5      -1.2501      1.00000
      6       2.2736      1.02630
      7       5.1229     -0.00000
      8       7.1402     -0.00000
      9       7.2488     -0.00000
     10       9.2123      0.00000
     11      10.0127      0.00000
     12      11.3166      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4061      1.00000
      2      -9.2524      1.00000
      3      -7.2269      1.00000
      4      -4.6421      1.00000
      5      -1.2501      1.00000
      6       2.2736      1.02630
      7       5.1229     -0.00000
      8       7.1402     -0.00000
      9       7.2488     -0.00000
     10       9.2123      0.00000
     11      10.0127      0.00000
     12      11.3166      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8943      1.00000
      2      -6.7276      1.00000
      3      -4.6660      1.00000
      4      -2.0889      1.00000
      5       1.1593      1.00000
      6       2.2068      1.01211
      7       3.4064     -0.00000
      8       4.8885     -0.00000
      9       5.3616     -0.00000
     10       7.3127     -0.00000
     11       7.6743     -0.00000
     12       9.2489      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8943      1.00000
      2      -6.7276      1.00000
      3      -4.6660      1.00000
      4      -2.0889      1.00000
      5       1.1593      1.00000
      6       2.2068      1.01211
      7       3.4064     -0.00000
      8       4.8885     -0.00000
      9       5.3616     -0.00000
     10       7.3127     -0.00000
     11       7.6743     -0.00000
     12       9.2490      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8943      1.00000
      2      -6.7276      1.00000
      3      -4.6660      1.00000
      4      -2.0889      1.00000
      5       1.1593      1.00000
      6       2.2068      1.01211
      7       3.4064     -0.00000
      8       4.8885     -0.00000
      9       5.3616     -0.00000
     10       7.3127     -0.00000
     11       7.6743     -0.00000
     12       9.2491      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7130      1.00000
      2      -3.6932      1.00000
      3      -2.5455      1.00000
      4      -2.5333      1.00000
      5      -0.7697      1.00000
      6       0.0852      1.00000
      7       2.1813      1.00822
      8       2.4005      1.01054
      9       5.2008     -0.00000
     10       5.5727     -0.00000
     11       8.1711      0.00000
     12       8.8203      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7130      1.00000
      2      -3.6932      1.00000
      3      -2.5455      1.00000
      4      -2.5333      1.00000
      5      -0.7697      1.00000
      6       0.0852      1.00000
      7       2.1813      1.00822
      8       2.4005      1.01054
      9       5.2008     -0.00000
     10       5.5727     -0.00000
     11       8.1711      0.00000
     12       8.8203      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7130      1.00000
      2      -3.6932      1.00000
      3      -2.5455      1.00000
      4      -2.5333      1.00000
      5      -0.7697      1.00000
      6       0.0852      1.00000
      7       2.1813      1.00822
      8       2.4005      1.01054
      9       5.2008     -0.00000
     10       5.5727     -0.00000
     11       8.1711      0.00000
     12       8.8203      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7313      1.00000
      2      -7.5701      1.00000
      3      -5.5180      1.00000
      4      -2.9230      1.00000
      5       0.4500      1.00000
      6       3.8136     -0.00000
      7       5.8057     -0.00000
      8       6.2812     -0.00000
      9       6.8441     -0.00000
     10       7.1414     -0.00000
     11       7.2482     -0.00000
     12       8.6499      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7313      1.00000
      2      -7.5701      1.00000
      3      -5.5180      1.00000
      4      -2.9230      1.00000
      5       0.4500      1.00000
      6       3.8136     -0.00000
      7       5.8057     -0.00000
      8       6.2812     -0.00000
      9       6.8441     -0.00000
     10       7.1414     -0.00000
     11       7.2482     -0.00000
     12       8.6499      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7313      1.00000
      2      -7.5701      1.00000
      3      -5.5180      1.00000
      4      -2.9230      1.00000
      5       0.4500      1.00000
      6       3.8136     -0.00000
      7       5.8057     -0.00000
      8       6.2812     -0.00000
      9       6.8441     -0.00000
     10       7.1414     -0.00000
     11       7.2482     -0.00000
     12       8.6499      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3684      1.00000
      2      -4.1984      1.00000
      3      -2.1317      1.00000
      4      -0.4388      1.00000
      5       0.2794      1.00000
      6       1.1799      1.00000
      7       2.9841     -0.00743
      8       3.7729     -0.00000
      9       4.5342     -0.00000
     10       5.3118     -0.00000
     11       6.0515     -0.00000
     12       7.2622     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3684      1.00000
      2      -4.1984      1.00000
      3      -2.1317      1.00000
      4      -0.4388      1.00000
      5       0.2794      1.00000
      6       1.1799      1.00000
      7       2.9841     -0.00743
      8       3.7729     -0.00000
      9       4.5342     -0.00000
     10       5.3118     -0.00000
     11       6.0515     -0.00000
     12       7.2622     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3684      1.00000
      2      -4.1984      1.00000
      3      -2.1317      1.00000
      4      -0.4388      1.00000
      5       0.2794      1.00000
      6       1.1799      1.00000
      7       2.9841     -0.00743
      8       3.7729     -0.00000
      9       4.5342     -0.00000
     10       5.3118     -0.00000
     11       6.0515     -0.00000
     12       7.2622     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3684      1.00000
      2      -4.1984      1.00000
      3      -2.1317      1.00000
      4      -0.4388      1.00000
      5       0.2794      1.00000
      6       1.1799      1.00000
      7       2.9841     -0.00743
      8       3.7729     -0.00000
      9       4.5342     -0.00000
     10       5.3118     -0.00000
     11       6.0515     -0.00000
     12       7.2622     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3684      1.00000
      2      -4.1984      1.00000
      3      -2.1317      1.00000
      4      -0.4388      1.00000
      5       0.2794      1.00000
      6       1.1799      1.00000
      7       2.9841     -0.00743
      8       3.7729     -0.00000
      9       4.5342     -0.00000
     10       5.3118     -0.00000
     11       6.0515     -0.00000
     12       7.2622     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3684      1.00000
      2      -4.1984      1.00000
      3      -2.1317      1.00000
      4      -0.4388      1.00000
      5       0.2794      1.00000
      6       1.1799      1.00000
      7       2.9841     -0.00743
      8       3.7729     -0.00000
      9       4.5342     -0.00000
     10       5.3118     -0.00000
     11       6.0515     -0.00000
     12       7.2622     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1854      1.00000
      2      -1.1333      1.00000
      3      -1.1330      1.00000
      4      -0.1190      1.00000
      5      -0.1064      1.00000
      6      -0.0267      1.00000
      7       1.7002      1.00000
      8       1.7085      1.00000
      9       3.1811     -0.00009
     10       4.7536     -0.00000
     11       4.9971     -0.00000
     12       4.9978     -0.00000
 Fermi energy:         2.5796089030

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1476      1.00000
      2      -9.9844      1.00000
      3      -7.9495      1.00000
      4      -5.2764      1.00000
      5      -1.8761      1.00000
      6       2.0953      1.00163
      7       4.5211     -0.00000
      8       6.5327     -0.00000
      9       6.7255     -0.00000
     10      10.7945      0.00000
     11      10.9040      0.00000
     12      15.7314      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3143      1.00000
      2      -9.1493      1.00000
      3      -7.1066      1.00000
      4      -4.4281      1.00000
      5      -1.0487      1.00000
      6       2.8608     -0.03155
      7       5.2122     -0.00000
      8       7.1958     -0.00000
      9       7.3664     -0.00000
     10       9.2647      0.00000
     11      10.0662      0.00000
     12      11.3959      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3143      1.00000
      2      -9.1493      1.00000
      3      -7.1066      1.00000
      4      -4.4281      1.00000
      5      -1.0487      1.00000
      6       2.8608     -0.03155
      7       5.2122     -0.00000
      8       7.1958     -0.00000
      9       7.3664     -0.00000
     10       9.2647      0.00000
     11      10.0662      0.00000
     12      11.3959      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3143      1.00000
      2      -9.1493      1.00000
      3      -7.1066      1.00000
      4      -4.4281      1.00000
      5      -1.0487      1.00000
      6       2.8608     -0.03155
      7       5.2122     -0.00000
      8       7.1958     -0.00000
      9       7.3664     -0.00000
     10       9.2647      0.00000
     11      10.0662      0.00000
     12      11.3959      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8103      1.00000
      2      -6.6354      1.00000
      3      -4.5661      1.00000
      4      -1.9077      1.00000
      5       1.2628      1.00000
      6       2.3091      1.03336
      7       3.4784     -0.00000
      8       5.2030     -0.00000
      9       5.4328     -0.00000
     10       7.3517     -0.00000
     11       7.7843     -0.00000
     12       9.2757      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8103      1.00000
      2      -6.6354      1.00000
      3      -4.5661      1.00000
      4      -1.9077      1.00000
      5       1.2628      1.00000
      6       2.3091      1.03336
      7       3.4784     -0.00000
      8       5.2030     -0.00000
      9       5.4328     -0.00000
     10       7.3517     -0.00000
     11       7.7843     -0.00000
     12       9.2757      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8103      1.00000
      2      -6.6354      1.00000
      3      -4.5661      1.00000
      4      -1.9077      1.00000
      5       1.2628      1.00000
      6       2.3091      1.03336
      7       3.4784     -0.00000
      8       5.2031     -0.00000
      9       5.4328     -0.00000
     10       7.3517     -0.00000
     11       7.7843     -0.00000
     12       9.2757      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6527      1.00000
      2      -3.6072      1.00000
      3      -2.4806      1.00000
      4      -2.4382      1.00000
      5      -0.6914      1.00000
      6       0.1564      1.00000
      7       2.2821      1.02821
      8       2.6436      0.24402
      9       5.2866     -0.00000
     10       5.6742     -0.00000
     11       8.3563      0.00000
     12       9.0132      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6527      1.00000
      2      -3.6072      1.00000
      3      -2.4806      1.00000
      4      -2.4382      1.00000
      5      -0.6914      1.00000
      6       0.1564      1.00000
      7       2.2821      1.02821
      8       2.6436      0.24403
      9       5.2866     -0.00000
     10       5.6742     -0.00000
     11       8.3563      0.00000
     12       9.0132      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6527      1.00000
      2      -3.6072      1.00000
      3      -2.4806      1.00000
      4      -2.4382      1.00000
      5      -0.6914      1.00000
      6       0.1564      1.00000
      7       2.2821      1.02821
      8       2.6436      0.24402
      9       5.2866     -0.00000
     10       5.6742     -0.00000
     11       8.3563      0.00000
     12       9.0132      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6450      1.00000
      2      -7.4752      1.00000
      3      -5.4138      1.00000
      4      -2.7372      1.00000
      5       0.5935      1.00000
      6       4.2089     -0.00000
      7       5.8735     -0.00000
      8       6.3427     -0.00000
      9       6.8828     -0.00000
     10       7.1950     -0.00000
     11       7.3120     -0.00000
     12       8.6723      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6450      1.00000
      2      -7.4752      1.00000
      3      -5.4138      1.00000
      4      -2.7372      1.00000
      5       0.5935      1.00000
      6       4.2089     -0.00000
      7       5.8735     -0.00000
      8       6.3427     -0.00000
      9       6.8828     -0.00000
     10       7.1950     -0.00000
     11       7.3120     -0.00000
     12       8.6723      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6450      1.00000
      2      -7.4752      1.00000
      3      -5.4138      1.00000
      4      -2.7372      1.00000
      5       0.5935      1.00000
      6       4.2089     -0.00000
      7       5.8735     -0.00000
      8       6.3427     -0.00000
      9       6.8828     -0.00000
     10       7.1950     -0.00000
     11       7.3120     -0.00000
     12       8.6723      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2915      1.00000
      2      -4.1162      1.00000
      3      -2.0458      1.00000
      4      -0.3552      1.00000
      5       0.3629      1.00000
      6       1.2971      1.00000
      7       3.0495     -0.00221
      8       3.8564     -0.00000
      9       4.6339     -0.00000
     10       5.3950     -0.00000
     11       6.1523     -0.00000
     12       7.4644     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2915      1.00000
      2      -4.1162      1.00000
      3      -2.0458      1.00000
      4      -0.3552      1.00000
      5       0.3629      1.00000
      6       1.2971      1.00000
      7       3.0495     -0.00221
      8       3.8564     -0.00000
      9       4.6339     -0.00000
     10       5.3950     -0.00000
     11       6.1523     -0.00000
     12       7.4644     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2915      1.00000
      2      -4.1162      1.00000
      3      -2.0458      1.00000
      4      -0.3552      1.00000
      5       0.3629      1.00000
      6       1.2971      1.00000
      7       3.0495     -0.00221
      8       3.8564     -0.00000
      9       4.6339     -0.00000
     10       5.3950     -0.00000
     11       6.1523     -0.00000
     12       7.4644     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2915      1.00000
      2      -4.1162      1.00000
      3      -2.0458      1.00000
      4      -0.3552      1.00000
      5       0.3629      1.00000
      6       1.2971      1.00000
      7       3.0495     -0.00221
      8       3.8564     -0.00000
      9       4.6339     -0.00000
     10       5.3950     -0.00000
     11       6.1523     -0.00000
     12       7.4644     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2915      1.00000
      2      -4.1162      1.00000
      3      -2.0458      1.00000
      4      -0.3552      1.00000
      5       0.3629      1.00000
      6       1.2971      1.00000
      7       3.0495     -0.00221
      8       3.8564     -0.00000
      9       4.6339     -0.00000
     10       5.3950     -0.00000
     11       6.1523     -0.00000
     12       7.4644     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2915      1.00000
      2      -4.1162      1.00000
      3      -2.0458      1.00000
      4      -0.3552      1.00000
      5       0.3629      1.00000
      6       1.2971      1.00000
      7       3.0495     -0.00221
      8       3.8564     -0.00000
      9       4.6339     -0.00000
     10       5.3950     -0.00000
     11       6.1523     -0.00000
     12       7.4644     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1401      1.00000
      2      -1.0521      1.00000
      3      -1.0517      1.00000
      4      -0.0337      1.00000
      5      -0.0226      1.00000
      6       0.0149      1.00000
      7       1.7499      1.00000
      8       1.7586      1.00000
      9       3.2594     -0.00001
     10       4.8541     -0.00000
     11       5.1291     -0.00000
     12       5.1304     -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
  8.089  13.810   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.810  23.569   0.000  -0.003  -0.000   0.000  -0.008  -0.000
  0.000   0.000   1.878   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.879   0.000   0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.775   0.000   0.000
 -0.005  -0.008   0.000   5.470   0.000   0.000  15.782   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.088  13.808   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.808  23.566   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.773  -0.000   0.000
 -0.005  -0.009  -0.000   5.469   0.000  -0.000  15.780   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.773
 total augmentation occupancy for first ion, spin component:           1
115.869 -61.884  -0.000  -0.287  -0.000   0.000   0.011   0.000
-61.884  33.052   0.000   0.144   0.000  -0.000  -0.004  -0.000
 -0.000   0.000   2.065   0.000  -0.000  -0.320  -0.000   0.000
 -0.287   0.144   0.000   1.656  -0.000  -0.000  -0.254  -0.000
 -0.000   0.000  -0.000  -0.000   2.065   0.000   0.000  -0.320
  0.000  -0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
  0.011  -0.004  -0.000  -0.254   0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.320  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.049   0.020  -0.000   0.139   0.000   0.000  -0.021  -0.000
  0.020  -0.008   0.000  -0.074  -0.000  -0.000   0.011   0.000
 -0.000   0.000   0.017  -0.000   0.000  -0.003   0.000  -0.000
  0.139  -0.074  -0.000   0.166  -0.000   0.000  -0.024   0.000
  0.000  -0.000   0.000  -0.000   0.017  -0.000   0.000  -0.003
  0.000  -0.000  -0.003   0.000  -0.000   0.000  -0.000   0.000
 -0.021   0.011   0.000  -0.024   0.000  -0.000   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.003   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.8705: real time     17.9972
    FORNL :  cpu time      0.3035: real time      0.3074
    FORCOR:  cpu time      1.8699: real time      1.8801
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.436E-07 -.122E-05 0.152E+03   0.424E-13 0.263E-13 -.151E+03   0.838E-07 0.116E-05 -.806E+00
   -.355E-06 0.133E-05 0.487E+02   -.120E-12 -.701E-13 -.497E+02   0.235E-06 -.125E-05 0.107E+01
   0.154E-06 0.182E-05 -.488E+02   0.125E-12 0.759E-13 0.499E+02   -.274E-06 -.210E-05 -.104E+01
   0.507E-06 -.103E-05 -.152E+03   -.468E-13 -.273E-13 0.151E+03   -.501E-06 0.922E-06 0.776E+00
 -----------------------------------------------------------------------------------------------
   0.112E-05 0.140E-05 0.217E-01   0.721E-15 0.484E-14 0.000E+00   -.456E-06 -.126E-05 -.475E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.025627
      1.42873      0.82488      2.36196        -0.000000      0.000000      0.009195
      2.85746      1.64976      4.77751         0.000000      0.000000      0.013461
      0.00000      0.00000      7.14595         0.000000     -0.000000      0.002971
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000000      0.016718


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08983400 eV

  energy  without entropy=      -11.09797096  energy(sigma->0) =      -11.09254632
 
 d Force = 0.6461973E-05[ 0.587E-05, 0.706E-05]  d Energy = 0.7592113E-05-0.113E-05
 d Force = 0.7950922E-01[ 0.795E-01, 0.795E-01]  d Ewald  = 0.7950922E-01-0.477E-11


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


    POTLOK:  cpu time      1.8705: real time      1.8808


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.132E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.1416
 eigenvalue spectrum of G is  0.1416


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


    WAVPRE:  cpu time      0.0053: real time      0.0320
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0165: real time      0.0166
    POTLOK:  cpu time      1.8731: real time      1.8838
    EDDIAG:  cpu time     21.7323: real time     21.9031
    CHARGE:  cpu time      0.0891: real time      0.0900
 writing wavefunctions
     LOOP+:  cpu time    257.7884: real time    259.9367


--------------------------------------- Iteration     39(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6457: real time      0.6509
    SETDIJ:  cpu time      1.2320: real time      1.2376
    TRIAL :  cpu time     21.8106: real time     21.9814
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0898: real time      0.0907
    --------------------------------------------
      LOOP:  cpu time     23.7808: real time     23.9641

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4632360E-03  (-0.1464763E-02)
 number of electron      12.0000000 magnetization       0.2332138
 augmentation part       -0.0035372 magnetization       0.0002339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.96098993
  -Hartree energ DENC   =      -482.42344013
  -exchange      EXHF   =        26.34346245
  -V(xc)+E(xc)   XCENC  =       -66.96028516
  PAW double counting   =     83207.34534395   -83126.57704267
  entropy T*S    EENTRO =         0.00813893
  eigenvalues    EBANDS =       -34.69596634
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08936862 eV

  energy without entropy =      -11.09750755  energy(sigma->0) =      -11.09208160
  exchange ACFDT corr.  =         0.00331812  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     39(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6491
    SETDIJ:  cpu time      1.2230: real time      1.2284
    TRIAL :  cpu time     21.8363: real time     22.0086
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0897: real time      0.0906
    --------------------------------------------
      LOOP:  cpu time     23.7943: real time     23.9781

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3202861E-03  (-0.3963275E-04)
 number of electron      12.0000000 magnetization       0.2332081
 augmentation part       -0.0035369 magnetization       0.0002338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.96098993
  -Hartree energ DENC   =      -482.40826142
  -exchange      EXHF   =        26.34337824
  -V(xc)+E(xc)   XCENC  =       -66.96031357
  PAW double counting   =     83207.40113685   -83126.63284118
  entropy T*S    EENTRO =         0.00813942
  eigenvalues    EBANDS =       -34.71134984
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08968891 eV

  energy without entropy =      -11.09782833  energy(sigma->0) =      -11.09240205
  exchange ACFDT corr.  =         0.00331892  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     39(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6485
    SETDIJ:  cpu time      1.2305: real time      1.2358
    TRIAL :  cpu time     21.7965: real time     21.9680
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0896: real time      0.0906
    --------------------------------------------
      LOOP:  cpu time     23.7612: real time     23.9442

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3644775E-04  (-0.3751213E-03)
 number of electron      12.0000000 magnetization       0.2332120
 augmentation part       -0.0035366 magnetization       0.0002337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.96098993
  -Hartree energ DENC   =      -482.39694470
  -exchange      EXHF   =        26.34332255
  -V(xc)+E(xc)   XCENC  =       -66.96033319
  PAW double counting   =     83207.71880985   -83126.95051637
  entropy T*S    EENTRO =         0.00813857
  eigenvalues    EBANDS =       -34.72262599
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08972536 eV

  energy without entropy =      -11.09786392  energy(sigma->0) =      -11.09243821
  exchange ACFDT corr.  =         0.00331890  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     39(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6488
    SETDIJ:  cpu time      1.2287: real time      1.2343
    TRIAL :  cpu time     21.8574: real time     22.0308
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0894: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.8205: real time     24.0056

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6904766E-04  (-0.2089845E-04)
 number of electron      12.0000000 magnetization       0.2332156
 augmentation part       -0.0035364 magnetization       0.0002337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.96098993
  -Hartree energ DENC   =      -482.39606208
  -exchange      EXHF   =        26.34331270
  -V(xc)+E(xc)   XCENC  =       -66.96033753
  PAW double counting   =     83208.20974870   -83127.44145255
  entropy T*S    EENTRO =         0.00813835
  eigenvalues    EBANDS =       -34.72356529
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08979440 eV

  energy without entropy =      -11.09793276  energy(sigma->0) =      -11.09250719
  exchange ACFDT corr.  =         0.00331861  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     39(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6486
    SETDIJ:  cpu time      1.2227: real time      1.2280
    TRIAL :  cpu time     21.8611: real time     22.0341
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0892: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.8178: real time     24.0023

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1845771E-04  (-0.9501180E-04)
 number of electron      12.0000000 magnetization       0.2332170
 augmentation part       -0.0035362 magnetization       0.0002336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.96098993
  -Hartree energ DENC   =      -482.40094307
  -exchange      EXHF   =        26.34332492
  -V(xc)+E(xc)   XCENC  =       -66.96033359
  PAW double counting   =     83208.68040985   -83127.91211317
  entropy T*S    EENTRO =         0.00813864
  eigenvalues    EBANDS =       -34.71871924
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08981286 eV

  energy without entropy =      -11.09795150  energy(sigma->0) =      -11.09252574
  exchange ACFDT corr.  =         0.00331863  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     39(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6490
    SETDIJ:  cpu time      1.2220: real time      1.2275
    TRIAL :  cpu time     21.8275: real time     22.0012
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.7837: real time     23.9690

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1395673E-04  (-0.8602019E-05)
 number of electron      12.0000000 magnetization       0.2332181
 augmentation part       -0.0035360 magnetization       0.0002337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.96098993
  -Hartree energ DENC   =      -482.40474146
  -exchange      EXHF   =        26.34333646
  -V(xc)+E(xc)   XCENC  =       -66.96032990
  PAW double counting   =     83209.11182178   -83128.34352098
  entropy T*S    EENTRO =         0.00813867
  eigenvalues    EBANDS =       -34.71495444
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08982682 eV

  energy without entropy =      -11.09796548  energy(sigma->0) =      -11.09253971
  exchange ACFDT corr.  =         0.00331881  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     39(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6442: real time      0.6494
    SETDIJ:  cpu time      1.2210: real time      1.2264
    TRIAL :  cpu time     21.8153: real time     21.9893
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time     23.7710: real time     23.9568

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7283743E-05  (-0.2420080E-04)
 number of electron      12.0000000 magnetization       0.2332186
 augmentation part       -0.0035357 magnetization       0.0002337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.96098993
  -Hartree energ DENC   =      -482.40502606
  -exchange      EXHF   =        26.34334268
  -V(xc)+E(xc)   XCENC  =       -66.96032808
  PAW double counting   =     83209.61133496   -83128.84303242
  entropy T*S    EENTRO =         0.00813864
  eigenvalues    EBANDS =       -34.71468693
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08983410 eV

  energy without entropy =      -11.09797274  energy(sigma->0) =      -11.09254698
  exchange ACFDT corr.  =         0.00331885  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     39(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6485
    SETDIJ:  cpu time      1.2309: real time      1.2367
    TRIAL :  cpu time     21.8447: real time     22.0179
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.7909: real time     21.9644
    CHARGE:  cpu time      0.0892: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     45.6008: real time     45.9593

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2773770E-05  (-0.2978099E-05)
 number of electron      12.0000000 magnetization       0.2332182
 augmentation part       -0.0035355 magnetization       0.0002338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.96098993
  -Hartree energ DENC   =      -482.40335419
  -exchange      EXHF   =        26.34334011
  -V(xc)+E(xc)   XCENC  =       -66.96032846
  PAW double counting   =     83210.10731481   -83129.33901084
  entropy T*S    EENTRO =         0.00813884
  eigenvalues    EBANDS =       -34.71636229
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08983688 eV

  energy without entropy =      -11.09797571  energy(sigma->0) =      -11.09254982
  exchange ACFDT corr.  =         0.00331884  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0669


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5646       2 -70.3194       3 -70.3348       4 -70.5980
 
 
 
 E-fermi :   2.5795     XC(G=0):  -4.8087     alpha+bet : -8.1680

 Fermi energy:         2.5795126009

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2421      1.00000
      2     -10.0925      1.00000
      3      -8.0797      1.00000
      4      -5.5074      1.00000
      5      -2.1112      1.00000
      6       1.4080      1.00000
      7       4.4108     -0.00000
      8       6.4631     -0.00000
      9       6.5864     -0.00000
     10      10.6902      0.00000
     11      10.8251      0.00000
     12      15.6872      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4058      1.00000
      2      -9.2525      1.00000
      3      -7.2269      1.00000
      4      -4.6422      1.00000
      5      -1.2501      1.00000
      6       2.2735      1.02629
      7       5.1228     -0.00000
      8       7.1402     -0.00000
      9       7.2488     -0.00000
     10       9.2126      0.00000
     11      10.0125      0.00000
     12      11.3166      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4058      1.00000
      2      -9.2525      1.00000
      3      -7.2269      1.00000
      4      -4.6422      1.00000
      5      -1.2501      1.00000
      6       2.2735      1.02629
      7       5.1228     -0.00000
      8       7.1402     -0.00000
      9       7.2488     -0.00000
     10       9.2126      0.00000
     11      10.0125      0.00000
     12      11.3166      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4058      1.00000
      2      -9.2525      1.00000
      3      -7.2269      1.00000
      4      -4.6422      1.00000
      5      -1.2501      1.00000
      6       2.2735      1.02629
      7       5.1228     -0.00000
      8       7.1402     -0.00000
      9       7.2488     -0.00000
     10       9.2126      0.00000
     11      10.0125      0.00000
     12      11.3166      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8940      1.00000
      2      -6.7277      1.00000
      3      -4.6660      1.00000
      4      -2.0890      1.00000
      5       1.1593      1.00000
      6       2.2071      1.01214
      7       3.4063     -0.00000
      8       4.8884     -0.00000
      9       5.3615     -0.00000
     10       7.3126     -0.00000
     11       7.6742     -0.00000
     12       9.2490      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8940      1.00000
      2      -6.7277      1.00000
      3      -4.6660      1.00000
      4      -2.0890      1.00000
      5       1.1593      1.00000
      6       2.2071      1.01214
      7       3.4063     -0.00000
      8       4.8884     -0.00000
      9       5.3615     -0.00000
     10       7.3126     -0.00000
     11       7.6742     -0.00000
     12       9.2490      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8940      1.00000
      2      -6.7277      1.00000
      3      -4.6660      1.00000
      4      -2.0890      1.00000
      5       1.1593      1.00000
      6       2.2071      1.01214
      7       3.4063     -0.00000
      8       4.8884     -0.00000
      9       5.3615     -0.00000
     10       7.3126     -0.00000
     11       7.6742     -0.00000
     12       9.2491      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7127      1.00000
      2      -3.6930      1.00000
      3      -2.5449      1.00000
      4      -2.5341      1.00000
      5      -0.7697      1.00000
      6       0.0852      1.00000
      7       2.1812      1.00822
      8       2.4004      1.01061
      9       5.2008     -0.00000
     10       5.5727     -0.00000
     11       8.1710      0.00000
     12       8.8202      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7127      1.00000
      2      -3.6930      1.00000
      3      -2.5449      1.00000
      4      -2.5341      1.00000
      5      -0.7697      1.00000
      6       0.0852      1.00000
      7       2.1812      1.00822
      8       2.4004      1.01061
      9       5.2008     -0.00000
     10       5.5727     -0.00000
     11       8.1710      0.00000
     12       8.8202      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7127      1.00000
      2      -3.6930      1.00000
      3      -2.5449      1.00000
      4      -2.5341      1.00000
      5      -0.7697      1.00000
      6       0.0852      1.00000
      7       2.1812      1.00822
      8       2.4004      1.01061
      9       5.2008     -0.00000
     10       5.5727     -0.00000
     11       8.1710      0.00000
     12       8.8202      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7310      1.00000
      2      -7.5702      1.00000
      3      -5.5180      1.00000
      4      -2.9231      1.00000
      5       0.4500      1.00000
      6       3.8135     -0.00000
      7       5.8059     -0.00000
      8       6.2815     -0.00000
      9       6.8442     -0.00000
     10       7.1416     -0.00000
     11       7.2477     -0.00000
     12       8.6495      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7310      1.00000
      2      -7.5702      1.00000
      3      -5.5180      1.00000
      4      -2.9231      1.00000
      5       0.4500      1.00000
      6       3.8135     -0.00000
      7       5.8059     -0.00000
      8       6.2815     -0.00000
      9       6.8442     -0.00000
     10       7.1416     -0.00000
     11       7.2477     -0.00000
     12       8.6495      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7310      1.00000
      2      -7.5702      1.00000
      3      -5.5180      1.00000
      4      -2.9231      1.00000
      5       0.4500      1.00000
      6       3.8135     -0.00000
      7       5.8059     -0.00000
      8       6.2815     -0.00000
      9       6.8442     -0.00000
     10       7.1416     -0.00000
     11       7.2477     -0.00000
     12       8.6495      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3682      1.00000
      2      -4.1985      1.00000
      3      -2.1317      1.00000
      4      -0.4385      1.00000
      5       0.2794      1.00000
      6       1.1798      1.00000
      7       2.9841     -0.00741
      8       3.7729     -0.00000
      9       4.5344     -0.00000
     10       5.3118     -0.00000
     11       6.0514     -0.00000
     12       7.2620     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3682      1.00000
      2      -4.1985      1.00000
      3      -2.1317      1.00000
      4      -0.4385      1.00000
      5       0.2794      1.00000
      6       1.1798      1.00000
      7       2.9841     -0.00741
      8       3.7729     -0.00000
      9       4.5344     -0.00000
     10       5.3118     -0.00000
     11       6.0514     -0.00000
     12       7.2620     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3682      1.00000
      2      -4.1985      1.00000
      3      -2.1317      1.00000
      4      -0.4385      1.00000
      5       0.2794      1.00000
      6       1.1798      1.00000
      7       2.9841     -0.00741
      8       3.7729     -0.00000
      9       4.5344     -0.00000
     10       5.3118     -0.00000
     11       6.0514     -0.00000
     12       7.2620     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3682      1.00000
      2      -4.1985      1.00000
      3      -2.1317      1.00000
      4      -0.4385      1.00000
      5       0.2794      1.00000
      6       1.1798      1.00000
      7       2.9841     -0.00741
      8       3.7729     -0.00000
      9       4.5344     -0.00000
     10       5.3118     -0.00000
     11       6.0514     -0.00000
     12       7.2620     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3682      1.00000
      2      -4.1985      1.00000
      3      -2.1317      1.00000
      4      -0.4385      1.00000
      5       0.2794      1.00000
      6       1.1798      1.00000
      7       2.9841     -0.00741
      8       3.7729     -0.00000
      9       4.5344     -0.00000
     10       5.3118     -0.00000
     11       6.0514     -0.00000
     12       7.2620     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3682      1.00000
      2      -4.1985      1.00000
      3      -2.1317      1.00000
      4      -0.4385      1.00000
      5       0.2794      1.00000
      6       1.1798      1.00000
      7       2.9841     -0.00741
      8       3.7729     -0.00000
      9       4.5344     -0.00000
     10       5.3118     -0.00000
     11       6.0514     -0.00000
     12       7.2620     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1851      1.00000
      2      -1.1336      1.00000
      3      -1.1321      1.00000
      4      -0.1143      1.00000
      5      -0.1113      1.00000
      6      -0.0269      1.00000
      7       1.6967      1.00000
      8       1.7121      1.00000
      9       3.1810     -0.00009
     10       4.7536     -0.00000
     11       4.9927     -0.00000
     12       5.0019     -0.00000
 Fermi energy:         2.5795126009

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1473      1.00000
      2      -9.9845      1.00000
      3      -7.9495      1.00000
      4      -5.2764      1.00000
      5      -1.8761      1.00000
      6       2.0952      1.00163
      7       4.5210     -0.00000
      8       6.5327     -0.00000
      9       6.7255     -0.00000
     10      10.7945      0.00000
     11      10.9040      0.00000
     12      15.7330      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3140      1.00000
      2      -9.1494      1.00000
      3      -7.1066      1.00000
      4      -4.4282      1.00000
      5      -1.0487      1.00000
      6       2.8606     -0.03156
      7       5.2122     -0.00000
      8       7.1958     -0.00000
      9       7.3664     -0.00000
     10       9.2650      0.00000
     11      10.0660      0.00000
     12      11.3959      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3140      1.00000
      2      -9.1494      1.00000
      3      -7.1066      1.00000
      4      -4.4282      1.00000
      5      -1.0487      1.00000
      6       2.8606     -0.03156
      7       5.2122     -0.00000
      8       7.1958     -0.00000
      9       7.3664     -0.00000
     10       9.2650      0.00000
     11      10.0660      0.00000
     12      11.3959      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3140      1.00000
      2      -9.1494      1.00000
      3      -7.1066      1.00000
      4      -4.4282      1.00000
      5      -1.0487      1.00000
      6       2.8606     -0.03156
      7       5.2122     -0.00000
      8       7.1958     -0.00000
      9       7.3664     -0.00000
     10       9.2650      0.00000
     11      10.0660      0.00000
     12      11.3959      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8100      1.00000
      2      -6.6355      1.00000
      3      -4.5661      1.00000
      4      -1.9077      1.00000
      5       1.2629      1.00000
      6       2.3093      1.03339
      7       3.4783     -0.00000
      8       5.2029     -0.00000
      9       5.4327     -0.00000
     10       7.3517     -0.00000
     11       7.7843     -0.00000
     12       9.2757      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8100      1.00000
      2      -6.6355      1.00000
      3      -4.5661      1.00000
      4      -1.9077      1.00000
      5       1.2629      1.00000
      6       2.3093      1.03339
      7       3.4783     -0.00000
      8       5.2029     -0.00000
      9       5.4327     -0.00000
     10       7.3517     -0.00000
     11       7.7843     -0.00000
     12       9.2757      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8100      1.00000
      2      -6.6355      1.00000
      3      -4.5661      1.00000
      4      -1.9077      1.00000
      5       1.2629      1.00000
      6       2.3093      1.03339
      7       3.4783     -0.00000
      8       5.2029     -0.00000
      9       5.4327     -0.00000
     10       7.3517     -0.00000
     11       7.7843     -0.00000
     12       9.2757      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6524      1.00000
      2      -3.6069      1.00000
      3      -2.4806      1.00000
      4      -2.4384      1.00000
      5      -0.6914      1.00000
      6       0.1564      1.00000
      7       2.2821      1.02821
      8       2.6436      0.24377
      9       5.2866     -0.00000
     10       5.6742     -0.00000
     11       8.3562      0.00000
     12       9.0131      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6524      1.00000
      2      -3.6069      1.00000
      3      -2.4806      1.00000
      4      -2.4384      1.00000
      5      -0.6914      1.00000
      6       0.1564      1.00000
      7       2.2821      1.02821
      8       2.6436      0.24377
      9       5.2866     -0.00000
     10       5.6742     -0.00000
     11       8.3562      0.00000
     12       9.0131      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6524      1.00000
      2      -3.6069      1.00000
      3      -2.4806      1.00000
      4      -2.4384      1.00000
      5      -0.6914      1.00000
      6       0.1564      1.00000
      7       2.2821      1.02821
      8       2.6436      0.24377
      9       5.2866     -0.00000
     10       5.6742     -0.00000
     11       8.3562      0.00000
     12       9.0131      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6447      1.00000
      2      -7.4753      1.00000
      3      -5.4138      1.00000
      4      -2.7372      1.00000
      5       0.5935      1.00000
      6       4.2088     -0.00000
      7       5.8737     -0.00000
      8       6.3430     -0.00000
      9       6.8829     -0.00000
     10       7.1952     -0.00000
     11       7.3115     -0.00000
     12       8.6719      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6447      1.00000
      2      -7.4753      1.00000
      3      -5.4138      1.00000
      4      -2.7372      1.00000
      5       0.5935      1.00000
      6       4.2088     -0.00000
      7       5.8737     -0.00000
      8       6.3430     -0.00000
      9       6.8829     -0.00000
     10       7.1952     -0.00000
     11       7.3115     -0.00000
     12       8.6719      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6447      1.00000
      2      -7.4753      1.00000
      3      -5.4138      1.00000
      4      -2.7372      1.00000
      5       0.5935      1.00000
      6       4.2088     -0.00000
      7       5.8737     -0.00000
      8       6.3430     -0.00000
      9       6.8829     -0.00000
     10       7.1952     -0.00000
     11       7.3115     -0.00000
     12       8.6719      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2912      1.00000
      2      -4.1163      1.00000
      3      -2.0458      1.00000
      4      -0.3549      1.00000
      5       0.3628      1.00000
      6       1.2970      1.00000
      7       3.0495     -0.00220
      8       3.8565     -0.00000
      9       4.6341     -0.00000
     10       5.3949     -0.00000
     11       6.1522     -0.00000
     12       7.4642     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2912      1.00000
      2      -4.1163      1.00000
      3      -2.0458      1.00000
      4      -0.3549      1.00000
      5       0.3628      1.00000
      6       1.2970      1.00000
      7       3.0495     -0.00220
      8       3.8565     -0.00000
      9       4.6341     -0.00000
     10       5.3949     -0.00000
     11       6.1522     -0.00000
     12       7.4642     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2912      1.00000
      2      -4.1163      1.00000
      3      -2.0458      1.00000
      4      -0.3549      1.00000
      5       0.3628      1.00000
      6       1.2970      1.00000
      7       3.0495     -0.00220
      8       3.8565     -0.00000
      9       4.6341     -0.00000
     10       5.3949     -0.00000
     11       6.1522     -0.00000
     12       7.4642     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2912      1.00000
      2      -4.1163      1.00000
      3      -2.0458      1.00000
      4      -0.3549      1.00000
      5       0.3628      1.00000
      6       1.2970      1.00000
      7       3.0495     -0.00220
      8       3.8565     -0.00000
      9       4.6341     -0.00000
     10       5.3949     -0.00000
     11       6.1522     -0.00000
     12       7.4642     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2912      1.00000
      2      -4.1163      1.00000
      3      -2.0458      1.00000
      4      -0.3549      1.00000
      5       0.3628      1.00000
      6       1.2970      1.00000
      7       3.0495     -0.00220
      8       3.8565     -0.00000
      9       4.6341     -0.00000
     10       5.3949     -0.00000
     11       6.1522     -0.00000
     12       7.4642     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2912      1.00000
      2      -4.1163      1.00000
      3      -2.0458      1.00000
      4      -0.3549      1.00000
      5       0.3628      1.00000
      6       1.2970      1.00000
      7       3.0495     -0.00220
      8       3.8565     -0.00000
      9       4.6341     -0.00000
     10       5.3949     -0.00000
     11       6.1522     -0.00000
     12       7.4642     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1398      1.00000
      2      -1.0520      1.00000
      3      -1.0511      1.00000
      4      -0.0298      1.00000
      5      -0.0267      1.00000
      6       0.0147      1.00000
      7       1.7472      1.00000
      8       1.7613      1.00000
      9       3.2593     -0.00001
     10       4.8542     -0.00000
     11       5.1244     -0.00000
     12       5.1349     -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
  8.088  13.808  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000
 13.808  23.566  -0.000  -0.003  -0.000  -0.000  -0.008  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.879   0.000   0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.774   0.000   0.000
 -0.005  -0.008   0.000   5.470   0.000   0.000  15.781   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.087  13.806   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.806  23.564   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.772  -0.000   0.000
 -0.005  -0.009  -0.000   5.469  -0.000  -0.000  15.779  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.772
 total augmentation occupancy for first ion, spin component:           1
115.876 -61.888  -0.000  -0.288  -0.000   0.000   0.011   0.000
-61.888  33.054   0.000   0.144   0.000  -0.000  -0.004  -0.000
 -0.000   0.000   2.066   0.000  -0.000  -0.320  -0.000   0.000
 -0.288   0.144   0.000   1.657  -0.000  -0.000  -0.254   0.000
 -0.000   0.000  -0.000  -0.000   2.066   0.000   0.000  -0.320
  0.000  -0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
  0.011  -0.004  -0.000  -0.254   0.000   0.000   0.039  -0.000
  0.000  -0.000   0.000   0.000  -0.320  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.049   0.020   0.000   0.139   0.000  -0.000  -0.021  -0.000
  0.020  -0.008  -0.000  -0.074  -0.000   0.000   0.011   0.000
  0.000  -0.000   0.017  -0.000   0.000  -0.003   0.000  -0.000
  0.139  -0.074  -0.000   0.166  -0.000   0.000  -0.024   0.000
  0.000  -0.000   0.000  -0.000   0.017  -0.000   0.000  -0.003
 -0.000   0.000  -0.003   0.000  -0.000   0.000  -0.000   0.000
 -0.021   0.011   0.000  -0.024   0.000  -0.000   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.003   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.8706: real time     17.9979
    FORNL :  cpu time      0.3049: real time      0.3089
    FORCOR:  cpu time      1.8734: real time      1.8838
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.138E-06 -.718E-06 0.152E+03   0.391E-13 0.285E-13 -.151E+03   0.317E-06 0.713E-06 -.805E+00
   -.104E-05 0.109E-05 0.487E+02   -.113E-12 -.710E-13 -.497E+02   0.118E-05 -.111E-05 0.107E+01
   -.607E-06 0.134E-05 -.489E+02   0.116E-12 0.787E-13 0.499E+02   0.659E-06 -.149E-05 -.104E+01
   0.295E-06 -.475E-06 -.152E+03   -.417E-13 -.314E-13 0.151E+03   -.182E-06 0.399E-06 0.777E+00
 -----------------------------------------------------------------------------------------------
   -.182E-05 0.118E-05 -.190E-01   0.720E-15 0.484E-14 -.284E-13   0.197E-05 -.149E-05 -.103E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.017088
      1.42873      0.82488      2.36205        -0.000001     -0.000000      0.001111
      2.85746      1.64976      4.77767         0.000001      0.000000      0.004666
      0.00000      0.00000      7.14606         0.000000     -0.000000      0.011310
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.020147


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08983688 eV

  energy  without entropy=      -11.09797571  energy(sigma->0) =      -11.09254982
 
 d Force = 0.2628912E-05[ 0.199E-05, 0.327E-05]  d Energy = 0.2875997E-05-0.247E-06
 d Force = 0.1875597E-01[ 0.188E-01, 0.188E-01]  d Ewald  = 0.1875597E-01-0.207E-11


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


    POTLOK:  cpu time      1.8665: real time      1.8769


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.728E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.1246
 eigenvalue spectrum of G is  0.1246


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


    WAVPRE:  cpu time      0.0053: real time      0.0552
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0166: real time      0.0168
    POTLOK:  cpu time      1.8761: real time      1.8869
    EDDIAG:  cpu time     21.7670: real time     21.9397
    CHARGE:  cpu time      0.0890: real time      0.0900
 writing wavefunctions
     LOOP+:  cpu time    257.9967: real time    260.2131


--------------------------------------- Iteration     40(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6454: real time      0.6504
    SETDIJ:  cpu time      1.2312: real time      1.2368
    TRIAL :  cpu time     21.8317: real time     22.0059
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0895: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time     23.8005: real time     23.9870

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5108778E-03  (-0.1619030E-02)
 number of electron      12.0000000 magnetization       0.2332889
 augmentation part       -0.0035385 magnetization       0.0002340

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.88629666
  -Hartree energ DENC   =      -482.36625605
  -exchange      EXHF   =        26.34310404
  -V(xc)+E(xc)   XCENC  =       -66.96040614
  PAW double counting   =     83208.04121034   -83127.27287708
  entropy T*S    EENTRO =         0.00814573
  eigenvalues    EBANDS =       -34.67797450
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08932322 eV

  energy without entropy =      -11.09746895  energy(sigma->0) =      -11.09203847
  exchange ACFDT corr.  =         0.00332561  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     40(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6490
    SETDIJ:  cpu time      1.2261: real time      1.2316
    TRIAL :  cpu time     21.8773: real time     22.0498
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0887: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time     23.8372: real time     24.0214

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3523878E-03  (-0.4912889E-04)
 number of electron      12.0000000 magnetization       0.2332796
 augmentation part       -0.0035382 magnetization       0.0002337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.88629666
  -Hartree energ DENC   =      -482.34241094
  -exchange      EXHF   =        26.34297259
  -V(xc)+E(xc)   XCENC  =       -66.96045253
  PAW double counting   =     83208.04706788   -83127.27874237
  entropy T*S    EENTRO =         0.00814611
  eigenvalues    EBANDS =       -34.70198578
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08967561 eV

  energy without entropy =      -11.09782172  energy(sigma->0) =      -11.09239098
  exchange ACFDT corr.  =         0.00332510  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     40(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6493
    SETDIJ:  cpu time      1.2317: real time      1.2371
    TRIAL :  cpu time     21.8448: real time     22.0177
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0895: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time     23.8113: real time     23.9957

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4478663E-04  (-0.4117389E-03)
 number of electron      12.0000000 magnetization       0.2332765
 augmentation part       -0.0035383 magnetization       0.0002335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.88629666
  -Hartree energ DENC   =      -482.32389683
  -exchange      EXHF   =        26.34284346
  -V(xc)+E(xc)   XCENC  =       -66.96049826
  PAW double counting   =     83208.07898905   -83127.31065600
  entropy T*S    EENTRO =         0.00814655
  eigenvalues    EBANDS =       -34.72037775
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08972040 eV

  energy without entropy =      -11.09786695  energy(sigma->0) =      -11.09243591
  exchange ACFDT corr.  =         0.00332487  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     40(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6441: real time      0.6492
    SETDIJ:  cpu time      1.2243: real time      1.2296
    TRIAL :  cpu time     21.8935: real time     22.0671
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0892: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.8525: real time     24.0377

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7262021E-04  (-0.2707216E-04)
 number of electron      12.0000000 magnetization       0.2332824
 augmentation part       -0.0035384 magnetization       0.0002334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.88629666
  -Hartree energ DENC   =      -482.32127515
  -exchange      EXHF   =        26.34278535
  -V(xc)+E(xc)   XCENC  =       -66.96051969
  PAW double counting   =     83208.20380522   -83127.43546562
  entropy T*S    EENTRO =         0.00814578
  eigenvalues    EBANDS =       -34.72299950
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08979302 eV

  energy without entropy =      -11.09793880  energy(sigma->0) =      -11.09250828
  exchange ACFDT corr.  =         0.00332492  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6487
    SETDIJ:  cpu time      1.2224: real time      1.2281
    TRIAL :  cpu time     21.8346: real time     22.0063
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0894: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.7916: real time     23.9748

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2352416E-04  (-0.1032458E-03)
 number of electron      12.0000000 magnetization       0.2332892
 augmentation part       -0.0035386 magnetization       0.0002334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.88629666
  -Hartree energ DENC   =      -482.32781448
  -exchange      EXHF   =        26.34279910
  -V(xc)+E(xc)   XCENC  =       -66.96051707
  PAW double counting   =     83208.57448757   -83127.80615322
  entropy T*S    EENTRO =         0.00814493
  eigenvalues    EBANDS =       -34.71649404
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08981654 eV

  energy without entropy =      -11.09796147  energy(sigma->0) =      -11.09253152
  exchange ACFDT corr.  =         0.00332474  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6481
    SETDIJ:  cpu time      1.2317: real time      1.2371
    TRIAL :  cpu time     21.8427: real time     22.0171
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0896: real time      0.0905
    --------------------------------------------
      LOOP:  cpu time     23.8082: real time     23.9941

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1410025E-04  (-0.1080068E-04)
 number of electron      12.0000000 magnetization       0.2332908
 augmentation part       -0.0035386 magnetization       0.0002334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.88629666
  -Hartree energ DENC   =      -482.33345198
  -exchange      EXHF   =        26.34283159
  -V(xc)+E(xc)   XCENC  =       -66.96050790
  PAW double counting   =     83209.04741444   -83128.27909228
  entropy T*S    EENTRO =         0.00814498
  eigenvalues    EBANDS =       -34.71089925
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08983064 eV

  energy without entropy =      -11.09797563  energy(sigma->0) =      -11.09254564
  exchange ACFDT corr.  =         0.00332456  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6490
    SETDIJ:  cpu time      1.2210: real time      1.2262
    TRIAL :  cpu time     21.8431: real time     22.0172
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.7984: real time     23.9839

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8997318E-05  (-0.2620272E-04)
 number of electron      12.0000000 magnetization       0.2332898
 augmentation part       -0.0035386 magnetization       0.0002334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.88629666
  -Hartree energ DENC   =      -482.33441421
  -exchange      EXHF   =        26.34284952
  -V(xc)+E(xc)   XCENC  =       -66.96050216
  PAW double counting   =     83209.47704352   -83128.70872584
  entropy T*S    EENTRO =         0.00814540
  eigenvalues    EBANDS =       -34.70996528
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08983964 eV

  energy without entropy =      -11.09798504  energy(sigma->0) =      -11.09255477
  exchange ACFDT corr.  =         0.00332462  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6494
    SETDIJ:  cpu time      1.2225: real time      1.2278
    TRIAL :  cpu time     21.8557: real time     22.0273
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.7103: real time     21.8827
    CHARGE:  cpu time      0.0896: real time      0.0905
    --------------------------------------------
      LOOP:  cpu time     45.5230: real time     45.8794

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2687433E-05  (-0.3642757E-05)
 number of electron      12.0000000 magnetization       0.2332900
 augmentation part       -0.0035384 magnetization       0.0002335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.88629666
  -Hartree energ DENC   =      -482.33259409
  -exchange      EXHF   =        26.34285217
  -V(xc)+E(xc)   XCENC  =       -66.96050091
  PAW double counting   =     83209.88833393   -83129.12001028
  entropy T*S    EENTRO =         0.00814551
  eigenvalues    EBANDS =       -34.71179845
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08984233 eV

  energy without entropy =      -11.09798784  energy(sigma->0) =      -11.09255750
  exchange ACFDT corr.  =         0.00332475  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.0929


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5923       2 -70.3323       3 -70.3214       4 -70.5700
 
 
 
 E-fermi :   2.5793     XC(G=0):  -4.8088     alpha+bet : -8.1680

 Fermi energy:         2.5792834734

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2415      1.00000
      2     -10.0918      1.00000
      3      -8.0793      1.00000
      4      -5.5076      1.00000
      5      -2.1111      1.00000
      6       1.4076      1.00000
      7       4.4104     -0.00000
      8       6.4629     -0.00000
      9       6.5860     -0.00000
     10      10.6899      0.00000
     11      10.8249      0.00000
     12      15.6875      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4052      1.00000
      2      -9.2518      1.00000
      3      -7.2266      1.00000
      4      -4.6424      1.00000
      5      -1.2501      1.00000
      6       2.2732      1.02627
      7       5.1224     -0.00000
      8       7.1400     -0.00000
      9       7.2484     -0.00000
     10       9.2130      0.00000
     11      10.0131      0.00000
     12      11.3163      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4052      1.00000
      2      -9.2518      1.00000
      3      -7.2266      1.00000
      4      -4.6424      1.00000
      5      -1.2501      1.00000
      6       2.2732      1.02627
      7       5.1224     -0.00000
      8       7.1400     -0.00000
      9       7.2484     -0.00000
     10       9.2130      0.00000
     11      10.0131      0.00000
     12      11.3163      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4052      1.00000
      2      -9.2518      1.00000
      3      -7.2266      1.00000
      4      -4.6424      1.00000
      5      -1.2501      1.00000
      6       2.2732      1.02627
      7       5.1224     -0.00000
      8       7.1400     -0.00000
      9       7.2484     -0.00000
     10       9.2130      0.00000
     11      10.0131      0.00000
     12      11.3163      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8935      1.00000
      2      -6.7271      1.00000
      3      -4.6656      1.00000
      4      -2.0892      1.00000
      5       1.1595      1.00000
      6       2.2075      1.01228
      7       3.4069     -0.00000
      8       4.8881     -0.00000
      9       5.3619     -0.00000
     10       7.3122     -0.00000
     11       7.6740     -0.00000
     12       9.2487      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8935      1.00000
      2      -6.7271      1.00000
      3      -4.6656      1.00000
      4      -2.0892      1.00000
      5       1.1595      1.00000
      6       2.2075      1.01228
      7       3.4069     -0.00000
      8       4.8881     -0.00000
      9       5.3619     -0.00000
     10       7.3122     -0.00000
     11       7.6740     -0.00000
     12       9.2487      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8935      1.00000
      2      -6.7271      1.00000
      3      -4.6656      1.00000
      4      -2.0892      1.00000
      5       1.1595      1.00000
      6       2.2075      1.01228
      7       3.4069     -0.00000
      8       4.8881     -0.00000
      9       5.3619     -0.00000
     10       7.3122     -0.00000
     11       7.6740     -0.00000
     12       9.2488      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7122      1.00000
      2      -3.6924      1.00000
      3      -2.5450      1.00000
      4      -2.5327      1.00000
      5      -0.7693      1.00000
      6       0.0854      1.00000
      7       2.1810      1.00823
      8       2.4002      1.01056
      9       5.2009     -0.00000
     10       5.5727     -0.00000
     11       8.1706      0.00000
     12       8.8201      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7122      1.00000
      2      -3.6924      1.00000
      3      -2.5450      1.00000
      4      -2.5327      1.00000
      5      -0.7693      1.00000
      6       0.0854      1.00000
      7       2.1810      1.00823
      8       2.4002      1.01055
      9       5.2009     -0.00000
     10       5.5727     -0.00000
     11       8.1706      0.00000
     12       8.8201      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7122      1.00000
      2      -3.6924      1.00000
      3      -2.5450      1.00000
      4      -2.5327      1.00000
      5      -0.7693      1.00000
      6       0.0854      1.00000
      7       2.1810      1.00823
      8       2.4002      1.01056
      9       5.2009     -0.00000
     10       5.5727     -0.00000
     11       8.1706      0.00000
     12       8.8201      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7304      1.00000
      2      -7.5695      1.00000
      3      -5.5176      1.00000
      4      -2.9233      1.00000
      5       0.4501      1.00000
      6       3.8132     -0.00000
      7       5.8062     -0.00000
      8       6.2819     -0.00000
      9       6.8440     -0.00000
     10       7.1418     -0.00000
     11       7.2486     -0.00000
     12       8.6492      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7304      1.00000
      2      -7.5695      1.00000
      3      -5.5176      1.00000
      4      -2.9233      1.00000
      5       0.4501      1.00000
      6       3.8132     -0.00000
      7       5.8062     -0.00000
      8       6.2819     -0.00000
      9       6.8440     -0.00000
     10       7.1418     -0.00000
     11       7.2486     -0.00000
     12       8.6492      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7304      1.00000
      2      -7.5695      1.00000
      3      -5.5176      1.00000
      4      -2.9233      1.00000
      5       0.4501      1.00000
      6       3.8132     -0.00000
      7       5.8062     -0.00000
      8       6.2819     -0.00000
      9       6.8440     -0.00000
     10       7.1418     -0.00000
     11       7.2486     -0.00000
     12       8.6492      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3676      1.00000
      2      -4.1978      1.00000
      3      -2.1313      1.00000
      4      -0.4381      1.00000
      5       0.2796      1.00000
      6       1.1801      1.00000
      7       2.9844     -0.00735
      8       3.7731     -0.00000
      9       4.5347     -0.00000
     10       5.3120     -0.00000
     11       6.0516     -0.00000
     12       7.2617     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3676      1.00000
      2      -4.1978      1.00000
      3      -2.1313      1.00000
      4      -0.4381      1.00000
      5       0.2796      1.00000
      6       1.1801      1.00000
      7       2.9844     -0.00735
      8       3.7731     -0.00000
      9       4.5347     -0.00000
     10       5.3120     -0.00000
     11       6.0516     -0.00000
     12       7.2617     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3676      1.00000
      2      -4.1978      1.00000
      3      -2.1313      1.00000
      4      -0.4381      1.00000
      5       0.2796      1.00000
      6       1.1801      1.00000
      7       2.9844     -0.00735
      8       3.7731     -0.00000
      9       4.5347     -0.00000
     10       5.3120     -0.00000
     11       6.0516     -0.00000
     12       7.2617     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3676      1.00000
      2      -4.1978      1.00000
      3      -2.1313      1.00000
      4      -0.4381      1.00000
      5       0.2796      1.00000
      6       1.1801      1.00000
      7       2.9844     -0.00735
      8       3.7731     -0.00000
      9       4.5347     -0.00000
     10       5.3120     -0.00000
     11       6.0516     -0.00000
     12       7.2617     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3676      1.00000
      2      -4.1978      1.00000
      3      -2.1313      1.00000
      4      -0.4381      1.00000
      5       0.2796      1.00000
      6       1.1801      1.00000
      7       2.9844     -0.00735
      8       3.7731     -0.00000
      9       4.5347     -0.00000
     10       5.3120     -0.00000
     11       6.0516     -0.00000
     12       7.2617     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3676      1.00000
      2      -4.1978      1.00000
      3      -2.1313      1.00000
      4      -0.4381      1.00000
      5       0.2796      1.00000
      6       1.1801      1.00000
      7       2.9844     -0.00735
      8       3.7731     -0.00000
      9       4.5347     -0.00000
     10       5.3120     -0.00000
     11       6.0516     -0.00000
     12       7.2617     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1846      1.00000
      2      -1.1325      1.00000
      3      -1.1322      1.00000
      4      -0.1186      1.00000
      5      -0.1057      1.00000
      6      -0.0261      1.00000
      7       1.7002      1.00000
      8       1.7093      1.00000
      9       3.1813     -0.00009
     10       4.7533     -0.00000
     11       4.9966     -0.00000
     12       4.9977     -0.00000
 Fermi energy:         2.5792834734

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1467      1.00000
      2      -9.9838      1.00000
      3      -7.9491      1.00000
      4      -5.2765      1.00000
      5      -1.8760      1.00000
      6       2.0949      1.00163
      7       4.5206     -0.00000
      8       6.5325     -0.00000
      9       6.7250     -0.00000
     10      10.7941      0.00000
     11      10.9039      0.00000
     12      15.7321      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3134      1.00000
      2      -9.1487      1.00000
      3      -7.1062      1.00000
      4      -4.4283      1.00000
      5      -1.0486      1.00000
      6       2.8603     -0.03158
      7       5.2118     -0.00000
      8       7.1956     -0.00000
      9       7.3660     -0.00000
     10       9.2654      0.00000
     11      10.0666      0.00000
     12      11.3957      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3134      1.00000
      2      -9.1487      1.00000
      3      -7.1062      1.00000
      4      -4.4283      1.00000
      5      -1.0486      1.00000
      6       2.8603     -0.03158
      7       5.2118     -0.00000
      8       7.1956     -0.00000
      9       7.3660     -0.00000
     10       9.2654      0.00000
     11      10.0666      0.00000
     12      11.3957      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3134      1.00000
      2      -9.1487      1.00000
      3      -7.1062      1.00000
      4      -4.4283      1.00000
      5      -1.0486      1.00000
      6       2.8603     -0.03158
      7       5.2118     -0.00000
      8       7.1956     -0.00000
      9       7.3660     -0.00000
     10       9.2654      0.00000
     11      10.0666      0.00000
     12      11.3957      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8094      1.00000
      2      -6.6348      1.00000
      3      -4.5657      1.00000
      4      -1.9078      1.00000
      5       1.2631      1.00000
      6       2.3098      1.03351
      7       3.4789     -0.00000
      8       5.2027     -0.00000
      9       5.4330     -0.00000
     10       7.3513     -0.00000
     11       7.7842     -0.00000
     12       9.2755      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8094      1.00000
      2      -6.6348      1.00000
      3      -4.5657      1.00000
      4      -1.9078      1.00000
      5       1.2631      1.00000
      6       2.3098      1.03351
      7       3.4789     -0.00000
      8       5.2027     -0.00000
      9       5.4330     -0.00000
     10       7.3513     -0.00000
     11       7.7842     -0.00000
     12       9.2755      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8094      1.00000
      2      -6.6348      1.00000
      3      -4.5657      1.00000
      4      -1.9078      1.00000
      5       1.2631      1.00000
      6       2.3098      1.03351
      7       3.4789     -0.00000
      8       5.2027     -0.00000
      9       5.4330     -0.00000
     10       7.3513     -0.00000
     11       7.7842     -0.00000
     12       9.2755      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6518      1.00000
      2      -3.6063      1.00000
      3      -2.4800      1.00000
      4      -2.4376      1.00000
      5      -0.6910      1.00000
      6       0.1567      1.00000
      7       2.2819      1.02824
      8       2.6435      0.24301
      9       5.2867     -0.00000
     10       5.6742     -0.00000
     11       8.3558      0.00000
     12       9.0130      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6518      1.00000
      2      -3.6063      1.00000
      3      -2.4800      1.00000
      4      -2.4376      1.00000
      5      -0.6910      1.00000
      6       0.1567      1.00000
      7       2.2819      1.02824
      8       2.6435      0.24302
      9       5.2867     -0.00000
     10       5.6742     -0.00000
     11       8.3558      0.00000
     12       9.0130      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6518      1.00000
      2      -3.6063      1.00000
      3      -2.4800      1.00000
      4      -2.4376      1.00000
      5      -0.6910      1.00000
      6       0.1567      1.00000
      7       2.2819      1.02824
      8       2.6435      0.24301
      9       5.2867     -0.00000
     10       5.6742     -0.00000
     11       8.3558      0.00000
     12       9.0130      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6441      1.00000
      2      -7.4746      1.00000
      3      -5.4134      1.00000
      4      -2.7374      1.00000
      5       0.5937      1.00000
      6       4.2086     -0.00000
      7       5.8740     -0.00000
      8       6.3434     -0.00000
      9       6.8827     -0.00000
     10       7.1955     -0.00000
     11       7.3124     -0.00000
     12       8.6715      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6441      1.00000
      2      -7.4746      1.00000
      3      -5.4134      1.00000
      4      -2.7374      1.00000
      5       0.5937      1.00000
      6       4.2086     -0.00000
      7       5.8740     -0.00000
      8       6.3434     -0.00000
      9       6.8827     -0.00000
     10       7.1955     -0.00000
     11       7.3124     -0.00000
     12       8.6715      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6441      1.00000
      2      -7.4746      1.00000
      3      -5.4134      1.00000
      4      -2.7374      1.00000
      5       0.5937      1.00000
      6       4.2086     -0.00000
      7       5.8740     -0.00000
      8       6.3434     -0.00000
      9       6.8827     -0.00000
     10       7.1955     -0.00000
     11       7.3124     -0.00000
     12       8.6715      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2906      1.00000
      2      -4.1156      1.00000
      3      -2.0454      1.00000
      4      -0.3544      1.00000
      5       0.3631      1.00000
      6       1.2974      1.00000
      7       3.0499     -0.00218
      8       3.8567     -0.00000
      9       4.6345     -0.00000
     10       5.3952     -0.00000
     11       6.1525     -0.00000
     12       7.4639     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2906      1.00000
      2      -4.1156      1.00000
      3      -2.0454      1.00000
      4      -0.3544      1.00000
      5       0.3631      1.00000
      6       1.2974      1.00000
      7       3.0499     -0.00218
      8       3.8567     -0.00000
      9       4.6345     -0.00000
     10       5.3952     -0.00000
     11       6.1525     -0.00000
     12       7.4639     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2906      1.00000
      2      -4.1156      1.00000
      3      -2.0454      1.00000
      4      -0.3544      1.00000
      5       0.3631      1.00000
      6       1.2974      1.00000
      7       3.0499     -0.00218
      8       3.8567     -0.00000
      9       4.6345     -0.00000
     10       5.3952     -0.00000
     11       6.1525     -0.00000
     12       7.4639     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2906      1.00000
      2      -4.1156      1.00000
      3      -2.0454      1.00000
      4      -0.3544      1.00000
      5       0.3631      1.00000
      6       1.2974      1.00000
      7       3.0499     -0.00218
      8       3.8567     -0.00000
      9       4.6345     -0.00000
     10       5.3952     -0.00000
     11       6.1525     -0.00000
     12       7.4639     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2906      1.00000
      2      -4.1156      1.00000
      3      -2.0454      1.00000
      4      -0.3544      1.00000
      5       0.3631      1.00000
      6       1.2974      1.00000
      7       3.0499     -0.00218
      8       3.8567     -0.00000
      9       4.6345     -0.00000
     10       5.3952     -0.00000
     11       6.1525     -0.00000
     12       7.4639     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2906      1.00000
      2      -4.1156      1.00000
      3      -2.0454      1.00000
      4      -0.3544      1.00000
      5       0.3631      1.00000
      6       1.2974      1.00000
      7       3.0499     -0.00218
      8       3.8567     -0.00000
      9       4.6345     -0.00000
     10       5.3952     -0.00000
     11       6.1525     -0.00000
     12       7.4639     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1392      1.00000
      2      -1.0512      1.00000
      3      -1.0508      1.00000
      4      -0.0333      1.00000
      5      -0.0218      1.00000
      6       0.0155      1.00000
      7       1.7500      1.00000
      8       1.7594      1.00000
      9       3.2597     -0.00001
     10       4.8539     -0.00000
     11       5.1291     -0.00000
     12       5.1300     -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
  8.089  13.810   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.810  23.569   0.000  -0.003  -0.000   0.000  -0.008  -0.000
  0.000   0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879   0.000  -0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.008  -0.000   5.470   0.000  -0.000  15.782   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.088  13.808   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.808  23.566   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.773  -0.000   0.000
 -0.005  -0.009  -0.000   5.469   0.000  -0.000  15.780   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.773
 total augmentation occupancy for first ion, spin component:           1
115.870 -61.885  -0.000  -0.288  -0.000   0.000   0.011   0.000
-61.885  33.052   0.000   0.144   0.000  -0.000  -0.004  -0.000
 -0.000   0.000   2.065   0.000  -0.000  -0.320  -0.000   0.000
 -0.288   0.144   0.000   1.656  -0.000  -0.000  -0.254   0.000
 -0.000   0.000  -0.000  -0.000   2.065   0.000   0.000  -0.320
  0.000  -0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
  0.011  -0.004  -0.000  -0.254   0.000   0.000   0.039  -0.000
  0.000  -0.000   0.000   0.000  -0.320  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.049   0.020  -0.000   0.139   0.000   0.000  -0.021  -0.000
  0.020  -0.008   0.000  -0.074  -0.000  -0.000   0.011   0.000
 -0.000   0.000   0.017   0.000   0.000  -0.003  -0.000  -0.000
  0.139  -0.074   0.000   0.166  -0.000  -0.000  -0.024   0.000
  0.000  -0.000   0.000  -0.000   0.017  -0.000   0.000  -0.003
  0.000  -0.000  -0.003  -0.000  -0.000   0.000  -0.000   0.000
 -0.021   0.011  -0.000  -0.024   0.000  -0.000   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.003   0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.9264: real time     18.0529
    FORNL :  cpu time      0.3051: real time      0.3090
    FORCOR:  cpu time      1.8658: real time      1.8762
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.602E-07 -.790E-06 0.152E+03   0.425E-13 0.309E-13 -.151E+03   0.205E-06 0.747E-06 -.806E+00
   -.432E-06 0.154E-06 0.487E+02   -.119E-12 -.767E-13 -.497E+02   0.480E-06 -.125E-06 0.107E+01
   -.234E-07 0.275E-06 -.488E+02   0.118E-12 0.735E-13 0.499E+02   0.151E-07 -.388E-06 -.104E+01
   0.381E-06 -.359E-06 -.152E+03   -.412E-13 -.228E-13 0.151E+03   -.329E-06 0.211E-06 0.776E+00
 -----------------------------------------------------------------------------------------------
   -.468E-06 -.915E-06 0.232E-01   0.721E-15 0.484E-14 0.000E+00   0.370E-06 0.444E-06 -.387E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.024951
      1.42873      0.82488      2.36217        -0.000000     -0.000000      0.009612
      2.85746      1.64976      4.77795         0.000000      0.000000      0.013502
      0.00000      0.00000      7.14650         0.000000      0.000000      0.001836
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.019208


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08984233 eV

  energy  without entropy=      -11.09798784  energy(sigma->0) =      -11.09255750
 
 d Force = 0.6066887E-05[ 0.571E-05, 0.642E-05]  d Energy = 0.5452239E-05 0.615E-06
 d Force = 0.7469327E-01[ 0.747E-01, 0.747E-01]  d Ewald  = 0.7469327E-01-0.335E-11


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8722: real time      1.8830


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.134E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0610
 eigenvalue spectrum of G is  0.0610


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0053: real time      0.0523
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0166: real time      0.0167
    POTLOK:  cpu time      1.8640: real time      1.8748
    EDDIAG:  cpu time     21.7967: real time     21.9697
    CHARGE:  cpu time      0.0893: real time      0.0902
 writing wavefunctions
     LOOP+:  cpu time    258.1627: real time    260.3588


--------------------------------------- Iteration     41(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6452: real time      0.6505
    SETDIJ:  cpu time      1.2238: real time      1.2299
    TRIAL :  cpu time     21.8615: real time     22.0332
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0893: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time     23.8226: real time     24.0074

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5590009E-03  (-0.1763813E-02)
 number of electron      12.0000000 magnetization       0.2333097
 augmentation part       -0.0035392 magnetization       0.0002336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.86853313
  -Hartree energ DENC   =      -482.32998467
  -exchange      EXHF   =        26.34283299
  -V(xc)+E(xc)   XCENC  =       -66.96050596
  PAW double counting   =     83209.98884356   -83129.22051246
  entropy T*S    EENTRO =         0.00814745
  eigenvalues    EBANDS =       -34.69606520
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08928064 eV

  energy without entropy =      -11.09742809  energy(sigma->0) =      -11.09199646
  exchange ACFDT corr.  =         0.00332555  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6492
    SETDIJ:  cpu time      1.2195: real time      1.2255
    TRIAL :  cpu time     21.8322: real time     22.0034
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0889: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.7861: real time     23.9693

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3855331E-03  (-0.4756713E-04)
 number of electron      12.0000000 magnetization       0.2333057
 augmentation part       -0.0035390 magnetization       0.0002336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.86853313
  -Hartree energ DENC   =      -482.31909351
  -exchange      EXHF   =        26.34276404
  -V(xc)+E(xc)   XCENC  =       -66.96052921
  PAW double counting   =     83209.93311255   -83129.16478142
  entropy T*S    EENTRO =         0.00814774
  eigenvalues    EBANDS =       -34.70725235
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08966617 eV

  energy without entropy =      -11.09781392  energy(sigma->0) =      -11.09238209
  exchange ACFDT corr.  =         0.00332639  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6490
    SETDIJ:  cpu time      1.2217: real time      1.2267
    TRIAL :  cpu time     21.8725: real time     22.0474
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0895: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.8290: real time     24.0149

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4381969E-04  (-0.4514776E-03)
 number of electron      12.0000000 magnetization       0.2333098
 augmentation part       -0.0035388 magnetization       0.0002336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.86853313
  -Hartree energ DENC   =      -482.31081706
  -exchange      EXHF   =        26.34272152
  -V(xc)+E(xc)   XCENC  =       -66.96054458
  PAW double counting   =     83210.12588936   -83129.35756017
  entropy T*S    EENTRO =         0.00814682
  eigenvalues    EBANDS =       -34.71551309
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08970999 eV

  energy without entropy =      -11.09785681  energy(sigma->0) =      -11.09242560
  exchange ACFDT corr.  =         0.00332636  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6493
    SETDIJ:  cpu time      1.2254: real time      1.2307
    TRIAL :  cpu time     21.8827: real time     22.0560
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.8426: real time     24.0276

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8339059E-04  (-0.2440334E-04)
 number of electron      12.0000000 magnetization       0.2333124
 augmentation part       -0.0035386 magnetization       0.0002337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.86853313
  -Hartree energ DENC   =      -482.30994128
  -exchange      EXHF   =        26.34271448
  -V(xc)+E(xc)   XCENC  =       -66.96054800
  PAW double counting   =     83210.50580429   -83129.73747735
  entropy T*S    EENTRO =         0.00814670
  eigenvalues    EBANDS =       -34.71645862
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08979338 eV

  energy without entropy =      -11.09794008  energy(sigma->0) =      -11.09250895
  exchange ACFDT corr.  =         0.00332604  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6485
    SETDIJ:  cpu time      1.2217: real time      1.2275
    TRIAL :  cpu time     21.8734: real time     22.0457
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0889: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.8289: real time     24.0131

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2160695E-04  (-0.1148237E-03)
 number of electron      12.0000000 magnetization       0.2333131
 augmentation part       -0.0035385 magnetization       0.0002337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.86853313
  -Hartree energ DENC   =      -482.31333401
  -exchange      EXHF   =        26.34272323
  -V(xc)+E(xc)   XCENC  =       -66.96054511
  PAW double counting   =     83210.84932248   -83130.08098947
  entropy T*S    EENTRO =         0.00814706
  eigenvalues    EBANDS =       -34.71310509
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08981499 eV

  energy without entropy =      -11.09796205  energy(sigma->0) =      -11.09253068
  exchange ACFDT corr.  =         0.00332607  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6490
    SETDIJ:  cpu time      1.2206: real time      1.2261
    TRIAL :  cpu time     21.8740: real time     22.0503
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0890: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.8289: real time     24.0167

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1722615E-04  (-0.9924886E-05)
 number of electron      12.0000000 magnetization       0.2333143
 augmentation part       -0.0035383 magnetization       0.0002337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.86853313
  -Hartree energ DENC   =      -482.31609602
  -exchange      EXHF   =        26.34273097
  -V(xc)+E(xc)   XCENC  =       -66.96054250
  PAW double counting   =     83211.18216642   -83130.41382998
  entropy T*S    EENTRO =         0.00814706
  eigenvalues    EBANDS =       -34.71037444
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08983222 eV

  energy without entropy =      -11.09797928  energy(sigma->0) =      -11.09254790
  exchange ACFDT corr.  =         0.00332627  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6492
    SETDIJ:  cpu time      1.2215: real time      1.2273
    TRIAL :  cpu time     21.8891: real time     22.0639
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0892: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.8453: real time     24.0320

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8446237E-05  (-0.2939609E-04)
 number of electron      12.0000000 magnetization       0.2333152
 augmentation part       -0.0035381 magnetization       0.0002338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.86853313
  -Hartree energ DENC   =      -482.31642085
  -exchange      EXHF   =        26.34273661
  -V(xc)+E(xc)   XCENC  =       -66.96054074
  PAW double counting   =     83211.55620627   -83130.78787157
  entropy T*S    EENTRO =         0.00814696
  eigenvalues    EBANDS =       -34.71006371
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08984066 eV

  energy without entropy =      -11.09798762  energy(sigma->0) =      -11.09255631
  exchange ACFDT corr.  =         0.00332630  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6483
    SETDIJ:  cpu time      1.2216: real time      1.2270
    TRIAL :  cpu time     21.8879: real time     22.0629
    CORREC:  cpu time      0.0008: real time      0.0008
    EDDIAG:  cpu time     21.6973: real time     21.8697
    CHARGE:  cpu time      0.0896: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     45.5405: real time     45.8998

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3537018E-05  (-0.3382896E-05)
 number of electron      12.0000000 magnetization       0.2333149
 augmentation part       -0.0035380 magnetization       0.0002339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.86853313
  -Hartree energ DENC   =      -482.31531761
  -exchange      EXHF   =        26.34273658
  -V(xc)+E(xc)   XCENC  =       -66.96054056
  PAW double counting   =     83211.90275679   -83131.13442300
  entropy T*S    EENTRO =         0.00814711
  eigenvalues    EBANDS =       -34.71117080
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08984420 eV

  energy without entropy =      -11.09799131  energy(sigma->0) =      -11.09255990
  exchange ACFDT corr.  =         0.00332627  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.0908


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5632       2 -70.3187       3 -70.3351       4 -70.5990
 
 
 
 E-fermi :   2.5792     XC(G=0):  -4.8088     alpha+bet : -8.1680

 Fermi energy:         2.5791884180

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2412      1.00000
      2     -10.0919      1.00000
      3      -8.0793      1.00000
      4      -5.5076      1.00000
      5      -2.1111      1.00000
      6       1.4075      1.00000
      7       4.4103     -0.00000
      8       6.4629     -0.00000
      9       6.5860     -0.00000
     10      10.6898      0.00000
     11      10.8248      0.00000
     12      15.6880      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4049      1.00000
      2      -9.2519      1.00000
      3      -7.2266      1.00000
      4      -4.6424      1.00000
      5      -1.2501      1.00000
      6       2.2730      1.02626
      7       5.1224     -0.00000
      8       7.1400     -0.00000
      9       7.2484     -0.00000
     10       9.2133      0.00000
     11      10.0129      0.00000
     12      11.3163      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4049      1.00000
      2      -9.2519      1.00000
      3      -7.2266      1.00000
      4      -4.6424      1.00000
      5      -1.2501      1.00000
      6       2.2730      1.02626
      7       5.1224     -0.00000
      8       7.1400     -0.00000
      9       7.2484     -0.00000
     10       9.2133      0.00000
     11      10.0129      0.00000
     12      11.3163      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4049      1.00000
      2      -9.2519      1.00000
      3      -7.2266      1.00000
      4      -4.6424      1.00000
      5      -1.2501      1.00000
      6       2.2730      1.02626
      7       5.1224     -0.00000
      8       7.1400     -0.00000
      9       7.2484     -0.00000
     10       9.2133      0.00000
     11      10.0129      0.00000
     12      11.3163      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8932      1.00000
      2      -6.7272      1.00000
      3      -4.6657      1.00000
      4      -2.0892      1.00000
      5       1.1596      1.00000
      6       2.2077      1.01231
      7       3.4068     -0.00000
      8       4.8879     -0.00000
      9       5.3618     -0.00000
     10       7.3122     -0.00000
     11       7.6740     -0.00000
     12       9.2487      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8932      1.00000
      2      -6.7272      1.00000
      3      -4.6657      1.00000
      4      -2.0892      1.00000
      5       1.1596      1.00000
      6       2.2077      1.01231
      7       3.4068     -0.00000
      8       4.8879     -0.00000
      9       5.3618     -0.00000
     10       7.3122     -0.00000
     11       7.6740     -0.00000
     12       9.2487      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8932      1.00000
      2      -6.7272      1.00000
      3      -4.6657      1.00000
      4      -2.0892      1.00000
      5       1.1596      1.00000
      6       2.2077      1.01231
      7       3.4068     -0.00000
      8       4.8879     -0.00000
      9       5.3618     -0.00000
     10       7.3122     -0.00000
     11       7.6740     -0.00000
     12       9.2488      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7119      1.00000
      2      -3.6921      1.00000
      3      -2.5444      1.00000
      4      -2.5335      1.00000
      5      -0.7694      1.00000
      6       0.0854      1.00000
      7       2.1810      1.00823
      8       2.4001      1.01059
      9       5.2009     -0.00000
     10       5.5727     -0.00000
     11       8.1705      0.00000
     12       8.8200      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7119      1.00000
      2      -3.6921      1.00000
      3      -2.5444      1.00000
      4      -2.5335      1.00000
      5      -0.7694      1.00000
      6       0.0854      1.00000
      7       2.1810      1.00823
      8       2.4001      1.01059
      9       5.2009     -0.00000
     10       5.5727     -0.00000
     11       8.1705      0.00000
     12       8.8200      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7119      1.00000
      2      -3.6921      1.00000
      3      -2.5444      1.00000
      4      -2.5335      1.00000
      5      -0.7694      1.00000
      6       0.0854      1.00000
      7       2.1810      1.00823
      8       2.4001      1.01059
      9       5.2009     -0.00000
     10       5.5727     -0.00000
     11       8.1705      0.00000
     12       8.8200      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7302      1.00000
      2      -7.5696      1.00000
      3      -5.5177      1.00000
      4      -2.9233      1.00000
      5       0.4501      1.00000
      6       3.8131     -0.00000
      7       5.8064     -0.00000
      8       6.2822     -0.00000
      9       6.8440     -0.00000
     10       7.1421     -0.00000
     11       7.2481     -0.00000
     12       8.6489      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7302      1.00000
      2      -7.5696      1.00000
      3      -5.5177      1.00000
      4      -2.9233      1.00000
      5       0.4501      1.00000
      6       3.8131     -0.00000
      7       5.8064     -0.00000
      8       6.2822     -0.00000
      9       6.8440     -0.00000
     10       7.1421     -0.00000
     11       7.2481     -0.00000
     12       8.6489      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7302      1.00000
      2      -7.5696      1.00000
      3      -5.5177      1.00000
      4      -2.9233      1.00000
      5       0.4501      1.00000
      6       3.8131     -0.00000
      7       5.8064     -0.00000
      8       6.2822     -0.00000
      9       6.8440     -0.00000
     10       7.1421     -0.00000
     11       7.2481     -0.00000
     12       8.6489      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3673      1.00000
      2      -4.1979      1.00000
      3      -2.1314      1.00000
      4      -0.4378      1.00000
      5       0.2795      1.00000
      6       1.1800      1.00000
      7       2.9844     -0.00734
      8       3.7731     -0.00000
      9       4.5349     -0.00000
     10       5.3119     -0.00000
     11       6.0516     -0.00000
     12       7.2615     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3673      1.00000
      2      -4.1979      1.00000
      3      -2.1314      1.00000
      4      -0.4378      1.00000
      5       0.2795      1.00000
      6       1.1800      1.00000
      7       2.9844     -0.00734
      8       3.7731     -0.00000
      9       4.5349     -0.00000
     10       5.3119     -0.00000
     11       6.0516     -0.00000
     12       7.2615     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3673      1.00000
      2      -4.1979      1.00000
      3      -2.1314      1.00000
      4      -0.4378      1.00000
      5       0.2795      1.00000
      6       1.1800      1.00000
      7       2.9844     -0.00734
      8       3.7731     -0.00000
      9       4.5349     -0.00000
     10       5.3119     -0.00000
     11       6.0516     -0.00000
     12       7.2615     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3673      1.00000
      2      -4.1979      1.00000
      3      -2.1314      1.00000
      4      -0.4378      1.00000
      5       0.2795      1.00000
      6       1.1800      1.00000
      7       2.9844     -0.00734
      8       3.7731     -0.00000
      9       4.5349     -0.00000
     10       5.3119     -0.00000
     11       6.0516     -0.00000
     12       7.2615     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3673      1.00000
      2      -4.1979      1.00000
      3      -2.1314      1.00000
      4      -0.4378      1.00000
      5       0.2795      1.00000
      6       1.1800      1.00000
      7       2.9844     -0.00734
      8       3.7731     -0.00000
      9       4.5349     -0.00000
     10       5.3119     -0.00000
     11       6.0516     -0.00000
     12       7.2615     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3673      1.00000
      2      -4.1979      1.00000
      3      -2.1314      1.00000
      4      -0.4378      1.00000
      5       0.2795      1.00000
      6       1.1800      1.00000
      7       2.9844     -0.00734
      8       3.7731     -0.00000
      9       4.5349     -0.00000
     10       5.3119     -0.00000
     11       6.0516     -0.00000
     12       7.2615     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1842      1.00000
      2      -1.1328      1.00000
      3      -1.1313      1.00000
      4      -0.1140      1.00000
      5      -0.1104      1.00000
      6      -0.0263      1.00000
      7       1.6965      1.00000
      8       1.7130      1.00000
      9       3.1812     -0.00009
     10       4.7534     -0.00000
     11       4.9922     -0.00000
     12       5.0018     -0.00000
 Fermi energy:         2.5791884180

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1464      1.00000
      2      -9.9839      1.00000
      3      -7.9491      1.00000
      4      -5.2765      1.00000
      5      -1.8760      1.00000
      6       2.0947      1.00163
      7       4.5206     -0.00000
      8       6.5325     -0.00000
      9       6.7250     -0.00000
     10      10.7941      0.00000
     11      10.9038      0.00000
     12      15.7338      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3131      1.00000
      2      -9.1487      1.00000
      3      -7.1062      1.00000
      4      -4.4283      1.00000
      5      -1.0486      1.00000
      6       2.8602     -0.03158
      7       5.2118     -0.00000
      8       7.1956     -0.00000
      9       7.3659     -0.00000
     10       9.2657      0.00000
     11      10.0665      0.00000
     12      11.3956      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3131      1.00000
      2      -9.1487      1.00000
      3      -7.1062      1.00000
      4      -4.4283      1.00000
      5      -1.0486      1.00000
      6       2.8602     -0.03158
      7       5.2118     -0.00000
      8       7.1956     -0.00000
      9       7.3659     -0.00000
     10       9.2657      0.00000
     11      10.0665      0.00000
     12      11.3956      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3131      1.00000
      2      -9.1487      1.00000
      3      -7.1062      1.00000
      4      -4.4283      1.00000
      5      -1.0486      1.00000
      6       2.8602     -0.03158
      7       5.2118     -0.00000
      8       7.1956     -0.00000
      9       7.3659     -0.00000
     10       9.2657      0.00000
     11      10.0665      0.00000
     12      11.3956      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8091      1.00000
      2      -6.6349      1.00000
      3      -4.5657      1.00000
      4      -1.9078      1.00000
      5       1.2632      1.00000
      6       2.3100      1.03354
      7       3.4788     -0.00000
      8       5.2025     -0.00000
      9       5.4330     -0.00000
     10       7.3513     -0.00000
     11       7.7842     -0.00000
     12       9.2755      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8091      1.00000
      2      -6.6349      1.00000
      3      -4.5657      1.00000
      4      -1.9078      1.00000
      5       1.2632      1.00000
      6       2.3100      1.03354
      7       3.4788     -0.00000
      8       5.2025     -0.00000
      9       5.4330     -0.00000
     10       7.3513     -0.00000
     11       7.7842     -0.00000
     12       9.2755      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8091      1.00000
      2      -6.6349      1.00000
      3      -4.5657      1.00000
      4      -1.9078      1.00000
      5       1.2632      1.00000
      6       2.3100      1.03354
      7       3.4788     -0.00000
      8       5.2025     -0.00000
      9       5.4330     -0.00000
     10       7.3513     -0.00000
     11       7.7842     -0.00000
     12       9.2755      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6515      1.00000
      2      -3.6059      1.00000
      3      -2.4800      1.00000
      4      -2.4378      1.00000
      5      -0.6910      1.00000
      6       0.1567      1.00000
      7       2.2819      1.02824
      8       2.6436      0.24279
      9       5.2867     -0.00000
     10       5.6743     -0.00000
     11       8.3557      0.00000
     12       9.0129      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6515      1.00000
      2      -3.6059      1.00000
      3      -2.4800      1.00000
      4      -2.4378      1.00000
      5      -0.6910      1.00000
      6       0.1567      1.00000
      7       2.2819      1.02824
      8       2.6436      0.24279
      9       5.2867     -0.00000
     10       5.6743     -0.00000
     11       8.3557      0.00000
     12       9.0129      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6515      1.00000
      2      -3.6059      1.00000
      3      -2.4800      1.00000
      4      -2.4378      1.00000
      5      -0.6910      1.00000
      6       0.1567      1.00000
      7       2.2819      1.02824
      8       2.6436      0.24279
      9       5.2867     -0.00000
     10       5.6743     -0.00000
     11       8.3557      0.00000
     12       9.0129      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6438      1.00000
      2      -7.4747      1.00000
      3      -5.4134      1.00000
      4      -2.7374      1.00000
      5       0.5937      1.00000
      6       4.2085     -0.00000
      7       5.8742     -0.00000
      8       6.3437     -0.00000
      9       6.8828     -0.00000
     10       7.1957     -0.00000
     11       7.3120     -0.00000
     12       8.6712      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6438      1.00000
      2      -7.4747      1.00000
      3      -5.4134      1.00000
      4      -2.7374      1.00000
      5       0.5937      1.00000
      6       4.2085     -0.00000
      7       5.8742     -0.00000
      8       6.3437     -0.00000
      9       6.8828     -0.00000
     10       7.1957     -0.00000
     11       7.3120     -0.00000
     12       8.6712      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6438      1.00000
      2      -7.4747      1.00000
      3      -5.4134      1.00000
      4      -2.7374      1.00000
      5       0.5937      1.00000
      6       4.2085     -0.00000
      7       5.8742     -0.00000
      8       6.3437     -0.00000
      9       6.8828     -0.00000
     10       7.1957     -0.00000
     11       7.3120     -0.00000
     12       8.6712      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2903      1.00000
      2      -4.1157      1.00000
      3      -2.0454      1.00000
      4      -0.3541      1.00000
      5       0.3631      1.00000
      6       1.2973      1.00000
      7       3.0498     -0.00217
      8       3.8567     -0.00000
      9       4.6347     -0.00000
     10       5.3952     -0.00000
     11       6.1524     -0.00000
     12       7.4637     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2903      1.00000
      2      -4.1157      1.00000
      3      -2.0454      1.00000
      4      -0.3541      1.00000
      5       0.3631      1.00000
      6       1.2973      1.00000
      7       3.0498     -0.00217
      8       3.8567     -0.00000
      9       4.6347     -0.00000
     10       5.3952     -0.00000
     11       6.1524     -0.00000
     12       7.4637     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2903      1.00000
      2      -4.1157      1.00000
      3      -2.0454      1.00000
      4      -0.3541      1.00000
      5       0.3631      1.00000
      6       1.2973      1.00000
      7       3.0498     -0.00217
      8       3.8567     -0.00000
      9       4.6347     -0.00000
     10       5.3952     -0.00000
     11       6.1524     -0.00000
     12       7.4637     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2903      1.00000
      2      -4.1157      1.00000
      3      -2.0454      1.00000
      4      -0.3541      1.00000
      5       0.3631      1.00000
      6       1.2973      1.00000
      7       3.0498     -0.00217
      8       3.8567     -0.00000
      9       4.6347     -0.00000
     10       5.3952     -0.00000
     11       6.1524     -0.00000
     12       7.4637     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2903      1.00000
      2      -4.1157      1.00000
      3      -2.0454      1.00000
      4      -0.3541      1.00000
      5       0.3631      1.00000
      6       1.2973      1.00000
      7       3.0498     -0.00217
      8       3.8567     -0.00000
      9       4.6347     -0.00000
     10       5.3952     -0.00000
     11       6.1524     -0.00000
     12       7.4637     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2903      1.00000
      2      -4.1157      1.00000
      3      -2.0454      1.00000
      4      -0.3541      1.00000
      5       0.3631      1.00000
      6       1.2973      1.00000
      7       3.0498     -0.00217
      8       3.8567     -0.00000
      9       4.6347     -0.00000
     10       5.3952     -0.00000
     11       6.1524     -0.00000
     12       7.4637     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1389      1.00000
      2      -1.0511      1.00000
      3      -1.0502      1.00000
      4      -0.0295      1.00000
      5      -0.0258      1.00000
      6       0.0153      1.00000
      7       1.7471      1.00000
      8       1.7622      1.00000
      9       3.2595     -0.00001
     10       4.8540     -0.00000
     11       5.1241     -0.00000
     12       5.1349     -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
  8.088  13.808  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000
 13.808  23.566  -0.000  -0.003  -0.000  -0.000  -0.008  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.879   0.000   0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.774   0.000   0.000
 -0.005  -0.008   0.000   5.470   0.000   0.000  15.781   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.087  13.806   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.806  23.564   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.772  -0.000   0.000
 -0.005  -0.009  -0.000   5.469  -0.000  -0.000  15.779  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.772
 total augmentation occupancy for first ion, spin component:           1
115.878 -61.889  -0.000  -0.288  -0.000   0.000   0.011   0.000
-61.889  33.054   0.000   0.145   0.000  -0.000  -0.005  -0.000
 -0.000   0.000   2.066   0.000  -0.000  -0.320  -0.000   0.000
 -0.288   0.145   0.000   1.656  -0.000  -0.000  -0.254   0.000
 -0.000   0.000  -0.000  -0.000   2.066   0.000   0.000  -0.320
  0.000  -0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
  0.011  -0.005  -0.000  -0.254   0.000   0.000   0.039  -0.000
  0.000  -0.000   0.000   0.000  -0.320  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.049   0.020  -0.000   0.139   0.000   0.000  -0.021  -0.000
  0.020  -0.008   0.000  -0.074  -0.000  -0.000   0.011   0.000
 -0.000   0.000   0.017  -0.000   0.000  -0.003   0.000  -0.000
  0.139  -0.074  -0.000   0.166  -0.000   0.000  -0.024   0.000
  0.000  -0.000   0.000  -0.000   0.017  -0.000   0.000  -0.003
  0.000  -0.000  -0.003   0.000  -0.000   0.000  -0.000   0.000
 -0.021   0.011   0.000  -0.024   0.000  -0.000   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.003   0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.8967: real time     18.0237
    FORNL :  cpu time      0.3048: real time      0.3091
    FORCOR:  cpu time      1.8797: real time      1.8904
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.158E-06 -.821E-06 0.152E+03   0.449E-13 0.298E-13 -.151E+03   0.327E-06 0.789E-06 -.804E+00
   -.820E-06 0.182E-05 0.487E+02   -.122E-12 -.678E-13 -.497E+02   0.101E-05 -.185E-05 0.107E+01
   -.399E-06 0.200E-05 -.489E+02   0.120E-12 0.675E-13 0.499E+02   0.467E-06 -.213E-05 -.104E+01
   0.449E-06 -.488E-06 -.152E+03   -.422E-13 -.246E-13 0.151E+03   -.418E-06 0.367E-06 0.776E+00
 -----------------------------------------------------------------------------------------------
   -.183E-05 0.218E-05 -.216E-01   0.721E-15 0.484E-14 0.000E+00   0.139E-05 -.282E-05 -.617E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000     -0.015662
      1.42873      0.82488      2.36223        -0.000001     -0.000000      0.000749
      2.85746      1.64976      4.77806         0.000000      0.000000      0.004133
      0.00000      0.00000      7.14660         0.000000      0.000000      0.010780
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001     -0.022246


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08984420 eV

  energy  without entropy=      -11.09799131  energy(sigma->0) =      -11.09255990
 
 d Force = 0.1933312E-05[ 0.160E-05, 0.227E-05]  d Energy = 0.1871405E-05 0.619E-07
 d Force = 0.1776354E-01[ 0.178E-01, 0.178E-01]  d Ewald  = 0.1776354E-01 0.426E-12


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8685: real time      1.8787


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.646E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0568
 eigenvalue spectrum of G is  0.0568


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      1.0962: real time      1.1409
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0157: real time      0.0173
    POTLOK:  cpu time      1.8660: real time      1.8792
    EDDIAG:  cpu time     21.7824: real time     21.9542
    CHARGE:  cpu time      0.0890: real time      0.0900
 writing wavefunctions
     LOOP+:  cpu time    259.3215: real time    261.5003


--------------------------------------- Iteration     42(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6444: real time      0.6500
    SETDIJ:  cpu time      1.2281: real time      1.2334
    TRIAL :  cpu time     21.8946: real time     22.0670
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0884: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     23.8581: real time     24.0435

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6343772E-03  (-0.2006851E-02)
 number of electron      12.0000000 magnetization       0.2333800
 augmentation part       -0.0035409 magnetization       0.0002341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.79881830
  -Hartree energ DENC   =      -482.27891558
  -exchange      EXHF   =        26.34250725
  -V(xc)+E(xc)   XCENC  =       -66.96061408
  PAW double counting   =     83209.79470648   -83129.02634268
  entropy T*S    EENTRO =         0.00815327
  eigenvalues    EBANDS =       -34.67695326
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08920628 eV

  energy without entropy =      -11.09735956  energy(sigma->0) =      -11.09192404
  exchange ACFDT corr.  =         0.00333246  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6444: real time      0.6496
    SETDIJ:  cpu time      1.2300: real time      1.2358
    TRIAL :  cpu time     21.8156: real time     21.9883
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0888: real time      0.0908
    --------------------------------------------
      LOOP:  cpu time     23.7803: real time     23.9660

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4370182E-03  (-0.5887811E-04)
 number of electron      12.0000000 magnetization       0.2333722
 augmentation part       -0.0035408 magnetization       0.0002338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.79881830
  -Hartree energ DENC   =      -482.25814461
  -exchange      EXHF   =        26.34239294
  -V(xc)+E(xc)   XCENC  =       -66.96065699
  PAW double counting   =     83209.75535985   -83128.98700402
  entropy T*S    EENTRO =         0.00815357
  eigenvalues    EBANDS =       -34.69799519
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08964330 eV

  energy without entropy =      -11.09779688  energy(sigma->0) =      -11.09236116
  exchange ACFDT corr.  =         0.00333197  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6487
    SETDIJ:  cpu time      1.2300: real time      1.2359
    TRIAL :  cpu time     21.8482: real time     22.0202
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0895: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.8129: real time     23.9965

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5392979E-04  (-0.5112360E-03)
 number of electron      12.0000000 magnetization       0.2333690
 augmentation part       -0.0035409 magnetization       0.0002335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.79881830
  -Hartree energ DENC   =      -482.24191062
  -exchange      EXHF   =        26.34227830
  -V(xc)+E(xc)   XCENC  =       -66.96069769
  PAW double counting   =     83209.66345300   -83128.89508917
  entropy T*S    EENTRO =         0.00815413
  eigenvalues    EBANDS =       -34.71413608
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08969723 eV

  energy without entropy =      -11.09785136  energy(sigma->0) =      -11.09241528
  exchange ACFDT corr.  =         0.00333176  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6489
    SETDIJ:  cpu time      1.2326: real time      1.2380
    TRIAL :  cpu time     21.8341: real time     22.0087
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0896: real time      0.0905
    --------------------------------------------
      LOOP:  cpu time     23.8010: real time     23.9874

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9128690E-04  (-0.3176661E-04)
 number of electron      12.0000000 magnetization       0.2333744
 augmentation part       -0.0035411 magnetization       0.0002334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.79881830
  -Hartree energ DENC   =      -482.23939950
  -exchange      EXHF   =        26.34222367
  -V(xc)+E(xc)   XCENC  =       -66.96071748
  PAW double counting   =     83209.65832704   -83128.88995933
  entropy T*S    EENTRO =         0.00815344
  eigenvalues    EBANDS =       -34.71666851
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08978852 eV

  energy without entropy =      -11.09794196  energy(sigma->0) =      -11.09250633
  exchange ACFDT corr.  =         0.00333186  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6488
    SETDIJ:  cpu time      1.2319: real time      1.2372
    TRIAL :  cpu time     21.8473: real time     22.0193
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0895: real time      0.0905
    --------------------------------------------
      LOOP:  cpu time     23.8139: real time     23.9972

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2776235E-04  (-0.1288293E-03)
 number of electron      12.0000000 magnetization       0.2333808
 augmentation part       -0.0035412 magnetization       0.0002334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.79881830
  -Hartree energ DENC   =      -482.24494450
  -exchange      EXHF   =        26.34223431
  -V(xc)+E(xc)   XCENC  =       -66.96071563
  PAW double counting   =     83209.89379564   -83129.12543462
  entropy T*S    EENTRO =         0.00815258
  eigenvalues    EBANDS =       -34.71115637
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08981628 eV

  energy without entropy =      -11.09796886  energy(sigma->0) =      -11.09253381
  exchange ACFDT corr.  =         0.00333170  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6490
    SETDIJ:  cpu time      1.2220: real time      1.2281
    TRIAL :  cpu time     21.8739: real time     22.0470
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0892: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.8304: real time     24.0158

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1819336E-04  (-0.1262930E-04)
 number of electron      12.0000000 magnetization       0.2333823
 augmentation part       -0.0035413 magnetization       0.0002334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.79881830
  -Hartree energ DENC   =      -482.24985749
  -exchange      EXHF   =        26.34226256
  -V(xc)+E(xc)   XCENC  =       -66.96070766
  PAW double counting   =     83210.23156804   -83129.46321917
  entropy T*S    EENTRO =         0.00815263
  eigenvalues    EBANDS =       -34.70628479
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08983448 eV

  energy without entropy =      -11.09798710  energy(sigma->0) =      -11.09255202
  exchange ACFDT corr.  =         0.00333151  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6444: real time      0.6498
    SETDIJ:  cpu time      1.2287: real time      1.2342
    TRIAL :  cpu time     21.8717: real time     22.0468
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0896: real time      0.0905
    --------------------------------------------
      LOOP:  cpu time     23.8357: real time     24.0228

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1060418E-04  (-0.3286423E-04)
 number of electron      12.0000000 magnetization       0.2333814
 augmentation part       -0.0035413 magnetization       0.0002334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.79881830
  -Hartree energ DENC   =      -482.25080043
  -exchange      EXHF   =        26.34227835
  -V(xc)+E(xc)   XCENC  =       -66.96070253
  PAW double counting   =     83210.54659916   -83129.77825069
  entropy T*S    EENTRO =         0.00815304
  eigenvalues    EBANDS =       -34.70537302
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08984508 eV

  energy without entropy =      -11.09799812  energy(sigma->0) =      -11.09256276
  exchange ACFDT corr.  =         0.00333156  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6441: real time      0.6492
    SETDIJ:  cpu time      1.2212: real time      1.2269
    TRIAL :  cpu time     21.8680: real time     22.0417
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.7664: real time     21.9386
    CHARGE:  cpu time      0.0886: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     45.5898: real time     45.9479

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3611101E-05  (-0.4237645E-05)
 number of electron      12.0000000 magnetization       0.2333816
 augmentation part       -0.0035412 magnetization       0.0002335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.79881830
  -Hartree energ DENC   =      -482.24929898
  -exchange      EXHF   =        26.34228167
  -V(xc)+E(xc)   XCENC  =       -66.96070117
  PAW double counting   =     83210.85683658   -83130.08848295
  entropy T*S    EENTRO =         0.00815313
  eigenvalues    EBANDS =       -34.70688762
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08984869 eV

  energy without entropy =      -11.09800182  energy(sigma->0) =      -11.09256640
  exchange ACFDT corr.  =         0.00333169  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.0975


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5936       2 -70.3328       3 -70.3205       4 -70.5683
 
 
 
 E-fermi :   2.5790     XC(G=0):  -4.8089     alpha+bet : -8.1680

 Fermi energy:         2.5789748645

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2407      1.00000
      2     -10.0913      1.00000
      3      -8.0790      1.00000
      4      -5.5078      1.00000
      5      -2.1110      1.00000
      6       1.4072      1.00000
      7       4.4100     -0.00000
      8       6.4627     -0.00000
      9       6.5855     -0.00000
     10      10.6895      0.00000
     11      10.8247      0.00000
     12      15.6882      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4044      1.00000
      2      -9.2513      1.00000
      3      -7.2262      1.00000
      4      -4.6426      1.00000
      5      -1.2500      1.00000
      6       2.2727      1.02624
      7       5.1220     -0.00000
      8       7.1398     -0.00000
      9       7.2480     -0.00000
     10       9.2136      0.00000
     11      10.0135      0.00000
     12      11.3161      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4044      1.00000
      2      -9.2513      1.00000
      3      -7.2262      1.00000
      4      -4.6426      1.00000
      5      -1.2500      1.00000
      6       2.2727      1.02624
      7       5.1220     -0.00000
      8       7.1398     -0.00000
      9       7.2480     -0.00000
     10       9.2136      0.00000
     11      10.0135      0.00000
     12      11.3161      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4044      1.00000
      2      -9.2513      1.00000
      3      -7.2262      1.00000
      4      -4.6426      1.00000
      5      -1.2500      1.00000
      6       2.2727      1.02624
      7       5.1220     -0.00000
      8       7.1398     -0.00000
      9       7.2480     -0.00000
     10       9.2136      0.00000
     11      10.0135      0.00000
     12      11.3161      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8927      1.00000
      2      -6.7265      1.00000
      3      -4.6653      1.00000
      4      -2.0894      1.00000
      5       1.1597      1.00000
      6       2.2081      1.01245
      7       3.4074     -0.00000
      8       4.8877     -0.00000
      9       5.3621     -0.00000
     10       7.3118     -0.00000
     11       7.6738     -0.00000
     12       9.2484      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8927      1.00000
      2      -6.7265      1.00000
      3      -4.6653      1.00000
      4      -2.0894      1.00000
      5       1.1597      1.00000
      6       2.2081      1.01245
      7       3.4074     -0.00000
      8       4.8877     -0.00000
      9       5.3621     -0.00000
     10       7.3118     -0.00000
     11       7.6738     -0.00000
     12       9.2485      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8927      1.00000
      2      -6.7265      1.00000
      3      -4.6653      1.00000
      4      -2.0894      1.00000
      5       1.1597      1.00000
      6       2.2081      1.01245
      7       3.4074     -0.00000
      8       4.8877     -0.00000
      9       5.3621     -0.00000
     10       7.3118     -0.00000
     11       7.6738     -0.00000
     12       9.2485      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7114      1.00000
      2      -3.6916      1.00000
      3      -2.5445      1.00000
      4      -2.5321      1.00000
      5      -0.7690      1.00000
      6       0.0857      1.00000
      7       2.1808      1.00824
      8       2.3999      1.01054
      9       5.2010     -0.00000
     10       5.5727     -0.00000
     11       8.1701      0.00000
     12       8.8199      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7114      1.00000
      2      -3.6916      1.00000
      3      -2.5445      1.00000
      4      -2.5321      1.00000
      5      -0.7690      1.00000
      6       0.0857      1.00000
      7       2.1808      1.00824
      8       2.3999      1.01054
      9       5.2010     -0.00000
     10       5.5727     -0.00000
     11       8.1701      0.00000
     12       8.8199      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7114      1.00000
      2      -3.6916      1.00000
      3      -2.5445      1.00000
      4      -2.5321      1.00000
      5      -0.7690      1.00000
      6       0.0857      1.00000
      7       2.1808      1.00824
      8       2.3999      1.01054
      9       5.2010     -0.00000
     10       5.5727     -0.00000
     11       8.1701      0.00000
     12       8.8199      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7297      1.00000
      2      -7.5690      1.00000
      3      -5.5173      1.00000
      4      -2.9235      1.00000
      5       0.4502      1.00000
      6       3.8129     -0.00000
      7       5.8067     -0.00000
      8       6.2825     -0.00000
      9       6.8439     -0.00000
     10       7.1422     -0.00000
     11       7.2491     -0.00000
     12       8.6486      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7297      1.00000
      2      -7.5690      1.00000
      3      -5.5173      1.00000
      4      -2.9235      1.00000
      5       0.4502      1.00000
      6       3.8129     -0.00000
      7       5.8067     -0.00000
      8       6.2825     -0.00000
      9       6.8439     -0.00000
     10       7.1422     -0.00000
     11       7.2491     -0.00000
     12       8.6486      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7297      1.00000
      2      -7.5690      1.00000
      3      -5.5173      1.00000
      4      -2.9235      1.00000
      5       0.4502      1.00000
      6       3.8129     -0.00000
      7       5.8067     -0.00000
      8       6.2825     -0.00000
      9       6.8439     -0.00000
     10       7.1422     -0.00000
     11       7.2491     -0.00000
     12       8.6486      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3668      1.00000
      2      -4.1973      1.00000
      3      -2.1310      1.00000
      4      -0.4374      1.00000
      5       0.2797      1.00000
      6       1.1803      1.00000
      7       2.9847     -0.00728
      8       3.7733     -0.00000
      9       4.5353     -0.00000
     10       5.3121     -0.00000
     11       6.0518     -0.00000
     12       7.2612     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3668      1.00000
      2      -4.1973      1.00000
      3      -2.1310      1.00000
      4      -0.4374      1.00000
      5       0.2797      1.00000
      6       1.1803      1.00000
      7       2.9847     -0.00728
      8       3.7733     -0.00000
      9       4.5353     -0.00000
     10       5.3121     -0.00000
     11       6.0518     -0.00000
     12       7.2612     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3668      1.00000
      2      -4.1973      1.00000
      3      -2.1310      1.00000
      4      -0.4374      1.00000
      5       0.2797      1.00000
      6       1.1803      1.00000
      7       2.9847     -0.00728
      8       3.7733     -0.00000
      9       4.5353     -0.00000
     10       5.3121     -0.00000
     11       6.0518     -0.00000
     12       7.2612     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3668      1.00000
      2      -4.1973      1.00000
      3      -2.1310      1.00000
      4      -0.4374      1.00000
      5       0.2797      1.00000
      6       1.1803      1.00000
      7       2.9847     -0.00728
      8       3.7733     -0.00000
      9       4.5353     -0.00000
     10       5.3121     -0.00000
     11       6.0518     -0.00000
     12       7.2612     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3668      1.00000
      2      -4.1973      1.00000
      3      -2.1310      1.00000
      4      -0.4374      1.00000
      5       0.2797      1.00000
      6       1.1803      1.00000
      7       2.9847     -0.00728
      8       3.7733     -0.00000
      9       4.5353     -0.00000
     10       5.3121     -0.00000
     11       6.0518     -0.00000
     12       7.2612     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3668      1.00000
      2      -4.1973      1.00000
      3      -2.1310      1.00000
      4      -0.4374      1.00000
      5       0.2797      1.00000
      6       1.1803      1.00000
      7       2.9847     -0.00728
      8       3.7733     -0.00000
      9       4.5353     -0.00000
     10       5.3121     -0.00000
     11       6.0518     -0.00000
     12       7.2612     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1838      1.00000
      2      -1.1317      1.00000
      3      -1.1314      1.00000
      4      -0.1185      1.00000
      5      -0.1047      1.00000
      6      -0.0255      1.00000
      7       1.6999      1.00000
      8       1.7103      1.00000
      9       3.1815     -0.00009
     10       4.7531     -0.00000
     11       4.9960     -0.00000
     12       4.9977     -0.00000
 Fermi energy:         2.5789748645

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1459      1.00000
      2      -9.9832      1.00000
      3      -7.9487      1.00000
      4      -5.2767      1.00000
      5      -1.8758      1.00000
      6       2.0944      1.00162
      7       4.5202     -0.00000
      8       6.5323     -0.00000
      9       6.7246     -0.00000
     10      10.7938      0.00000
     11      10.9038      0.00000
     12      15.7327      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3126      1.00000
      2      -9.1481      1.00000
      3      -7.1058      1.00000
      4      -4.4285      1.00000
      5      -1.0485      1.00000
      6       2.8599     -0.03160
      7       5.2115     -0.00000
      8       7.1955     -0.00000
      9       7.3656     -0.00000
     10       9.2661      0.00000
     11      10.0671      0.00000
     12      11.3955      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3126      1.00000
      2      -9.1481      1.00000
      3      -7.1058      1.00000
      4      -4.4285      1.00000
      5      -1.0485      1.00000
      6       2.8599     -0.03160
      7       5.2115     -0.00000
      8       7.1955     -0.00000
      9       7.3656     -0.00000
     10       9.2661      0.00000
     11      10.0671      0.00000
     12      11.3955      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3126      1.00000
      2      -9.1481      1.00000
      3      -7.1058      1.00000
      4      -4.4285      1.00000
      5      -1.0485      1.00000
      6       2.8599     -0.03160
      7       5.2115     -0.00000
      8       7.1955     -0.00000
      9       7.3656     -0.00000
     10       9.2661      0.00000
     11      10.0671      0.00000
     12      11.3955      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8085      1.00000
      2      -6.6342      1.00000
      3      -4.5653      1.00000
      4      -1.9079      1.00000
      5       1.2634      1.00000
      6       2.3104      1.03365
      7       3.4794     -0.00000
      8       5.2024     -0.00000
      9       5.4333     -0.00000
     10       7.3510     -0.00000
     11       7.7840     -0.00000
     12       9.2753      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8085      1.00000
      2      -6.6342      1.00000
      3      -4.5653      1.00000
      4      -1.9079      1.00000
      5       1.2634      1.00000
      6       2.3104      1.03365
      7       3.4794     -0.00000
      8       5.2024     -0.00000
      9       5.4333     -0.00000
     10       7.3510     -0.00000
     11       7.7840     -0.00000
     12       9.2753      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8085      1.00000
      2      -6.6342      1.00000
      3      -4.5653      1.00000
      4      -1.9079      1.00000
      5       1.2634      1.00000
      6       2.3104      1.03365
      7       3.4794     -0.00000
      8       5.2024     -0.00000
      9       5.4333     -0.00000
     10       7.3510     -0.00000
     11       7.7840     -0.00000
     12       9.2753      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6510      1.00000
      2      -3.6054      1.00000
      3      -2.4794      1.00000
      4      -2.4370      1.00000
      5      -0.6905      1.00000
      6       0.1570      1.00000
      7       2.2817      1.02826
      8       2.6435      0.24209
      9       5.2869     -0.00000
     10       5.6743     -0.00000
     11       8.3554      0.00000
     12       9.0129      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6510      1.00000
      2      -3.6054      1.00000
      3      -2.4794      1.00000
      4      -2.4370      1.00000
      5      -0.6905      1.00000
      6       0.1570      1.00000
      7       2.2817      1.02826
      8       2.6435      0.24210
      9       5.2869     -0.00000
     10       5.6743     -0.00000
     11       8.3554      0.00000
     12       9.0129      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6510      1.00000
      2      -3.6054      1.00000
      3      -2.4794      1.00000
      4      -2.4370      1.00000
      5      -0.6905      1.00000
      6       0.1570      1.00000
      7       2.2817      1.02826
      8       2.6435      0.24209
      9       5.2869     -0.00000
     10       5.6743     -0.00000
     11       8.3554      0.00000
     12       9.0129      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6432      1.00000
      2      -7.4740      1.00000
      3      -5.4130      1.00000
      4      -2.7375      1.00000
      5       0.5938      1.00000
      6       4.2083     -0.00000
      7       5.8745     -0.00000
      8       6.3441     -0.00000
      9       6.8826     -0.00000
     10       7.1960     -0.00000
     11       7.3129     -0.00000
     12       8.6709      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6432      1.00000
      2      -7.4740      1.00000
      3      -5.4130      1.00000
      4      -2.7375      1.00000
      5       0.5938      1.00000
      6       4.2083     -0.00000
      7       5.8745     -0.00000
      8       6.3441     -0.00000
      9       6.8826     -0.00000
     10       7.1960     -0.00000
     11       7.3129     -0.00000
     12       8.6709      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6432      1.00000
      2      -7.4740      1.00000
      3      -5.4130      1.00000
      4      -2.7375      1.00000
      5       0.5938      1.00000
      6       4.2083     -0.00000
      7       5.8745     -0.00000
      8       6.3441     -0.00000
      9       6.8826     -0.00000
     10       7.1960     -0.00000
     11       7.3129     -0.00000
     12       8.6709      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2897      1.00000
      2      -4.1150      1.00000
      3      -2.0450      1.00000
      4      -0.3536      1.00000
      5       0.3633      1.00000
      6       1.2976      1.00000
      7       3.0502     -0.00215
      8       3.8570     -0.00000
      9       4.6351     -0.00000
     10       5.3954     -0.00000
     11       6.1527     -0.00000
     12       7.4634     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2897      1.00000
      2      -4.1150      1.00000
      3      -2.0450      1.00000
      4      -0.3536      1.00000
      5       0.3633      1.00000
      6       1.2976      1.00000
      7       3.0502     -0.00215
      8       3.8570     -0.00000
      9       4.6351     -0.00000
     10       5.3954     -0.00000
     11       6.1527     -0.00000
     12       7.4634     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2897      1.00000
      2      -4.1150      1.00000
      3      -2.0450      1.00000
      4      -0.3536      1.00000
      5       0.3633      1.00000
      6       1.2976      1.00000
      7       3.0502     -0.00215
      8       3.8570     -0.00000
      9       4.6351     -0.00000
     10       5.3954     -0.00000
     11       6.1527     -0.00000
     12       7.4634     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2897      1.00000
      2      -4.1150      1.00000
      3      -2.0450      1.00000
      4      -0.3536      1.00000
      5       0.3633      1.00000
      6       1.2976      1.00000
      7       3.0502     -0.00215
      8       3.8570     -0.00000
      9       4.6351     -0.00000
     10       5.3954     -0.00000
     11       6.1527     -0.00000
     12       7.4634     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2897      1.00000
      2      -4.1150      1.00000
      3      -2.0450      1.00000
      4      -0.3536      1.00000
      5       0.3633      1.00000
      6       1.2976      1.00000
      7       3.0502     -0.00215
      8       3.8570     -0.00000
      9       4.6351     -0.00000
     10       5.3954     -0.00000
     11       6.1527     -0.00000
     12       7.4634     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2897      1.00000
      2      -4.1150      1.00000
      3      -2.0450      1.00000
      4      -0.3536      1.00000
      5       0.3633      1.00000
      6       1.2976      1.00000
      7       3.0502     -0.00215
      8       3.8570     -0.00000
      9       4.6351     -0.00000
     10       5.3954     -0.00000
     11       6.1527     -0.00000
     12       7.4634     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1384      1.00000
      2      -1.0503      1.00000
      3      -1.0500      1.00000
      4      -0.0331      1.00000
      5      -0.0209      1.00000
      6       0.0161      1.00000
      7       1.7497      1.00000
      8       1.7604      1.00000
      9       3.2599     -0.00001
     10       4.8537     -0.00000
     11       5.1292     -0.00000
     12       5.1296     -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
  8.089  13.810   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.810  23.569   0.000  -0.003  -0.000   0.000  -0.008  -0.000
  0.000   0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879   0.000  -0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.008  -0.000   5.470   0.000  -0.000  15.782   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.088  13.808   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.808  23.567   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.773  -0.000   0.000
 -0.005  -0.009  -0.000   5.469  -0.000  -0.000  15.780  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.773
 total augmentation occupancy for first ion, spin component:           1
115.872 -61.886  -0.000  -0.288  -0.000   0.000   0.011   0.000
-61.886  33.053   0.000   0.145   0.000  -0.000  -0.004  -0.000
 -0.000   0.000   2.065   0.000  -0.000  -0.320  -0.000   0.000
 -0.288   0.145   0.000   1.656  -0.000  -0.000  -0.254   0.000
 -0.000   0.000  -0.000  -0.000   2.065   0.000   0.000  -0.320
  0.000  -0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
  0.011  -0.004  -0.000  -0.254   0.000   0.000   0.039  -0.000
  0.000  -0.000   0.000   0.000  -0.320  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.049   0.020  -0.000   0.139   0.000   0.000  -0.021  -0.000
  0.020  -0.008   0.000  -0.074  -0.000  -0.000   0.011   0.000
 -0.000   0.000   0.017   0.000   0.000  -0.003  -0.000  -0.000
  0.139  -0.074   0.000   0.166  -0.000  -0.000  -0.024   0.000
  0.000  -0.000   0.000  -0.000   0.017  -0.000   0.000  -0.003
  0.000  -0.000  -0.003  -0.000  -0.000   0.000  -0.000   0.000
 -0.021   0.011  -0.000  -0.024   0.000  -0.000   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.003   0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.9215: real time     18.0477
    FORNL :  cpu time      0.3038: real time      0.3078
    FORCOR:  cpu time      1.8770: real time      1.8875
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.420E-07 -.925E-06 0.152E+03   0.418E-13 0.314E-13 -.151E+03   0.181E-06 0.871E-06 -.805E+00
   -.407E-06 0.291E-06 0.487E+02   -.117E-12 -.748E-13 -.497E+02   0.535E-06 -.195E-06 0.107E+01
   0.261E-06 0.583E-06 -.488E+02   0.117E-12 0.697E-13 0.499E+02   -.271E-06 -.650E-06 -.104E+01
   0.583E-06 -.448E-06 -.152E+03   -.411E-13 -.215E-13 0.151E+03   -.503E-06 0.329E-06 0.775E+00
 -----------------------------------------------------------------------------------------------
   -.872E-06 -.124E-05 0.262E-01   0.721E-15 0.484E-14 0.000E+00   -.582E-07 0.355E-06 -.433E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000     -0.024573
      1.42873      0.82488      2.36234        -0.000000     -0.000000      0.010287
      2.85746      1.64976      4.77833         0.000000      0.000000      0.013908
      0.00000      0.00000      7.14701         0.000000     -0.000000      0.000378
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.021673


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08984869 eV

  energy  without entropy=      -11.09800182  energy(sigma->0) =      -11.09256640
 
 d Force = 0.5340173E-05[ 0.506E-05, 0.562E-05]  d Energy = 0.4491696E-05 0.848E-06
 d Force = 0.6971483E-01[ 0.697E-01, 0.697E-01]  d Ewald  = 0.6971483E-01-0.617E-11


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8630: real time      1.8735


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.144E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0388
 eigenvalue spectrum of G is  0.0388


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0053: real time      0.0601
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0163: real time      0.0164
    POTLOK:  cpu time      1.8678: real time      1.8787
    EDDIAG:  cpu time     21.8021: real time     21.9742
    CHARGE:  cpu time      0.0886: real time      0.0895
 writing wavefunctions
     LOOP+:  cpu time    258.2655: real time    260.4321


--------------------------------------- Iteration     43(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6470: real time      0.6522
    SETDIJ:  cpu time      1.2269: real time      1.2322
    TRIAL :  cpu time     21.8686: real time     22.0405
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.8344: real time     24.0185

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7140953E-03  (-0.2250542E-02)
 number of electron      12.0000000 magnetization       0.2333979
 augmentation part       -0.0035419 magnetization       0.0002336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.78308575
  -Hartree energ DENC   =      -482.24658488
  -exchange      EXHF   =        26.34226481
  -V(xc)+E(xc)   XCENC  =       -66.96070525
  PAW double counting   =     83210.90891638   -83130.14056374
  entropy T*S    EENTRO =         0.00815495
  eigenvalues    EBANDS =       -34.69312930
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08913098 eV

  energy without entropy =      -11.09728594  energy(sigma->0) =      -11.09184930
  exchange ACFDT corr.  =         0.00333218  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6490
    SETDIJ:  cpu time      1.2235: real time      1.2290
    TRIAL :  cpu time     21.8451: real time     22.0198
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0892: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.8030: real time     23.9895

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4918938E-03  (-0.6031095E-04)
 number of electron      12.0000000 magnetization       0.2333946
 augmentation part       -0.0035418 magnetization       0.0002337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.78308575
  -Hartree energ DENC   =      -482.23734792
  -exchange      EXHF   =        26.34220147
  -V(xc)+E(xc)   XCENC  =       -66.96072587
  PAW double counting   =     83210.79976608   -83130.03140611
  entropy T*S    EENTRO =         0.00815518
  eigenvalues    EBANDS =       -34.70278438
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08962288 eV

  energy without entropy =      -11.09777806  energy(sigma->0) =      -11.09234127
  exchange ACFDT corr.  =         0.00333316  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6489
    SETDIJ:  cpu time      1.2212: real time      1.2277
    TRIAL :  cpu time     21.8484: real time     22.0206
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0887: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time     23.8038: real time     23.9889

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5563449E-04  (-0.5761584E-03)
 number of electron      12.0000000 magnetization       0.2333992
 augmentation part       -0.0035416 magnetization       0.0002337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.78308575
  -Hartree energ DENC   =      -482.23024235
  -exchange      EXHF   =        26.34216562
  -V(xc)+E(xc)   XCENC  =       -66.96073891
  PAW double counting   =     83210.95661444   -83130.18825376
  entropy T*S    EENTRO =         0.00815417
  eigenvalues    EBANDS =       -34.70989764
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08967851 eV

  energy without entropy =      -11.09783268  energy(sigma->0) =      -11.09239657
  exchange ACFDT corr.  =         0.00333312  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6441: real time      0.6491
    SETDIJ:  cpu time      1.2316: real time      1.2371
    TRIAL :  cpu time     21.8680: real time     22.0406
    CORREC:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0892: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.8343: real time     24.0184

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1067619E-03  (-0.3056685E-04)
 number of electron      12.0000000 magnetization       0.2334015
 augmentation part       -0.0035414 magnetization       0.0002337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.78308575
  -Hartree energ DENC   =      -482.22938220
  -exchange      EXHF   =        26.34216085
  -V(xc)+E(xc)   XCENC  =       -66.96074243
  PAW double counting   =     83211.31259513   -83130.54423486
  entropy T*S    EENTRO =         0.00815410
  eigenvalues    EBANDS =       -34.71085485
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08978527 eV

  energy without entropy =      -11.09793937  energy(sigma->0) =      -11.09250331
  exchange ACFDT corr.  =         0.00333279  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6488
    SETDIJ:  cpu time      1.2214: real time      1.2267
    TRIAL :  cpu time     21.8672: real time     22.0407
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.8227: real time     24.0078

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2710294E-04  (-0.1469000E-03)
 number of electron      12.0000000 magnetization       0.2334017
 augmentation part       -0.0035413 magnetization       0.0002338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.78308575
  -Hartree energ DENC   =      -482.23225163
  -exchange      EXHF   =        26.34216848
  -V(xc)+E(xc)   XCENC  =       -66.96073993
  PAW double counting   =     83211.63471605   -83130.86635222
  entropy T*S    EENTRO =         0.00815455
  eigenvalues    EBANDS =       -34.70802613
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08981238 eV

  energy without entropy =      -11.09796693  energy(sigma->0) =      -11.09253056
  exchange ACFDT corr.  =         0.00333283  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6441: real time      0.6493
    SETDIJ:  cpu time      1.2221: real time      1.2273
    TRIAL :  cpu time     21.8729: real time     22.0463
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0893: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time     23.8299: real time     24.0148

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2231590E-04  (-0.1234540E-04)
 number of electron      12.0000000 magnetization       0.2334029
 augmentation part       -0.0035411 magnetization       0.0002338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.78308575
  -Hartree energ DENC   =      -482.23463420
  -exchange      EXHF   =        26.34217408
  -V(xc)+E(xc)   XCENC  =       -66.96073775
  PAW double counting   =     83211.93103357   -83131.16266780
  entropy T*S    EENTRO =         0.00815454
  eigenvalues    EBANDS =       -34.70567604
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08983469 eV

  energy without entropy =      -11.09798923  energy(sigma->0) =      -11.09255287
  exchange ACFDT corr.  =         0.00333305  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6491
    SETDIJ:  cpu time      1.2222: real time      1.2276
    TRIAL :  cpu time     21.8754: real time     22.0483
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0883: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     23.8314: real time     24.0164

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1053965E-04  (-0.3770747E-04)
 number of electron      12.0000000 magnetization       0.2334040
 augmentation part       -0.0035410 magnetization       0.0002339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.78308575
  -Hartree energ DENC   =      -482.23494630
  -exchange      EXHF   =        26.34217893
  -V(xc)+E(xc)   XCENC  =       -66.96073630
  PAW double counting   =     83212.25868431   -83131.49032109
  entropy T*S    EENTRO =         0.00815439
  eigenvalues    EBANDS =       -34.70537823
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08984523 eV

  energy without entropy =      -11.09799962  energy(sigma->0) =      -11.09256336
  exchange ACFDT corr.  =         0.00333308  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6486
    SETDIJ:  cpu time      1.2268: real time      1.2324
    TRIAL :  cpu time     21.8424: real time     22.0175
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.7904: real time     21.9640
    CHARGE:  cpu time      0.0881: real time      0.0891
    --------------------------------------------
      LOOP:  cpu time     45.5926: real time     45.9531

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4656220E-05  (-0.4192187E-05)
 number of electron      12.0000000 magnetization       0.2334038
 augmentation part       -0.0035408 magnetization       0.0002339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.78308575
  -Hartree energ DENC   =      -482.23401072
  -exchange      EXHF   =        26.34217910
  -V(xc)+E(xc)   XCENC  =       -66.96073648
  PAW double counting   =     83212.54763694   -83131.77927665
  entropy T*S    EENTRO =         0.00815453
  eigenvalues    EBANDS =       -34.70631643
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08984989 eV

  energy without entropy =      -11.09800442  energy(sigma->0) =      -11.09256807
  exchange ACFDT corr.  =         0.00333303  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.0932


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5612       2 -70.3176       3 -70.3358       4 -70.6006
 
 
 
 E-fermi :   2.5789     XC(G=0):  -4.8089     alpha+bet : -8.1680

 Fermi energy:         2.5788891832

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2405      1.00000
      2     -10.0914      1.00000
      3      -8.0790      1.00000
      4      -5.5078      1.00000
      5      -2.1110      1.00000
      6       1.4070      1.00000
      7       4.4099     -0.00000
      8       6.4627     -0.00000
      9       6.5855     -0.00000
     10      10.6895      0.00000
     11      10.8247      0.00000
     12      15.6888      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4041      1.00000
      2      -9.2514      1.00000
      3      -7.2263      1.00000
      4      -4.6427      1.00000
      5      -1.2500      1.00000
      6       2.2726      1.02623
      7       5.1220     -0.00000
      8       7.1398     -0.00000
      9       7.2480     -0.00000
     10       9.2140      0.00000
     11      10.0134      0.00000
     12      11.3160      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4041      1.00000
      2      -9.2514      1.00000
      3      -7.2263      1.00000
      4      -4.6427      1.00000
      5      -1.2500      1.00000
      6       2.2726      1.02623
      7       5.1220     -0.00000
      8       7.1398     -0.00000
      9       7.2480     -0.00000
     10       9.2140      0.00000
     11      10.0134      0.00000
     12      11.3160      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4041      1.00000
      2      -9.2514      1.00000
      3      -7.2263      1.00000
      4      -4.6427      1.00000
      5      -1.2500      1.00000
      6       2.2726      1.02623
      7       5.1220     -0.00000
      8       7.1398     -0.00000
      9       7.2480     -0.00000
     10       9.2140      0.00000
     11      10.0134      0.00000
     12      11.3160      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8924      1.00000
      2      -6.7266      1.00000
      3      -4.6654      1.00000
      4      -2.0894      1.00000
      5       1.1598      1.00000
      6       2.2084      1.01247
      7       3.4073     -0.00000
      8       4.8875     -0.00000
      9       5.3621     -0.00000
     10       7.3118     -0.00000
     11       7.6738     -0.00000
     12       9.2484      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8924      1.00000
      2      -6.7266      1.00000
      3      -4.6654      1.00000
      4      -2.0894      1.00000
      5       1.1598      1.00000
      6       2.2084      1.01247
      7       3.4073     -0.00000
      8       4.8875     -0.00000
      9       5.3621     -0.00000
     10       7.3118     -0.00000
     11       7.6738     -0.00000
     12       9.2485      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8924      1.00000
      2      -6.7266      1.00000
      3      -4.6654      1.00000
      4      -2.0894      1.00000
      5       1.1598      1.00000
      6       2.2084      1.01247
      7       3.4073     -0.00000
      8       4.8875     -0.00000
      9       5.3621     -0.00000
     10       7.3118     -0.00000
     11       7.6738     -0.00000
     12       9.2485      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7111      1.00000
      2      -3.6913      1.00000
      3      -2.5438      1.00000
      4      -2.5330      1.00000
      5      -0.7690      1.00000
      6       0.0856      1.00000
      7       2.1808      1.00824
      8       2.3998      1.01057
      9       5.2010     -0.00000
     10       5.5727     -0.00000
     11       8.1700      0.00000
     12       8.8198      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7111      1.00000
      2      -3.6913      1.00000
      3      -2.5438      1.00000
      4      -2.5330      1.00000
      5      -0.7690      1.00000
      6       0.0856      1.00000
      7       2.1808      1.00824
      8       2.3998      1.01057
      9       5.2010     -0.00000
     10       5.5727     -0.00000
     11       8.1700      0.00000
     12       8.8198      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7111      1.00000
      2      -3.6913      1.00000
      3      -2.5438      1.00000
      4      -2.5330      1.00000
      5      -0.7690      1.00000
      6       0.0856      1.00000
      7       2.1808      1.00824
      8       2.3998      1.01057
      9       5.2010     -0.00000
     10       5.5727     -0.00000
     11       8.1700      0.00000
     12       8.8198      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7294      1.00000
      2      -7.5691      1.00000
      3      -5.5174      1.00000
      4      -2.9236      1.00000
      5       0.4502      1.00000
      6       3.8128     -0.00000
      7       5.8069     -0.00000
      8       6.2828     -0.00000
      9       6.8439     -0.00000
     10       7.1426     -0.00000
     11       7.2485     -0.00000
     12       8.6484      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7294      1.00000
      2      -7.5691      1.00000
      3      -5.5174      1.00000
      4      -2.9236      1.00000
      5       0.4502      1.00000
      6       3.8128     -0.00000
      7       5.8069     -0.00000
      8       6.2828     -0.00000
      9       6.8439     -0.00000
     10       7.1426     -0.00000
     11       7.2485     -0.00000
     12       8.6484      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7294      1.00000
      2      -7.5691      1.00000
      3      -5.5174      1.00000
      4      -2.9236      1.00000
      5       0.4502      1.00000
      6       3.8128     -0.00000
      7       5.8069     -0.00000
      8       6.2828     -0.00000
      9       6.8439     -0.00000
     10       7.1426     -0.00000
     11       7.2485     -0.00000
     12       8.6484      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3665      1.00000
      2      -4.1974      1.00000
      3      -2.1311      1.00000
      4      -0.4371      1.00000
      5       0.2797      1.00000
      6       1.1803      1.00000
      7       2.9847     -0.00727
      8       3.7733     -0.00000
      9       4.5354     -0.00000
     10       5.3121     -0.00000
     11       6.0517     -0.00000
     12       7.2610     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3665      1.00000
      2      -4.1974      1.00000
      3      -2.1311      1.00000
      4      -0.4371      1.00000
      5       0.2797      1.00000
      6       1.1803      1.00000
      7       2.9847     -0.00727
      8       3.7733     -0.00000
      9       4.5354     -0.00000
     10       5.3121     -0.00000
     11       6.0517     -0.00000
     12       7.2610     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3665      1.00000
      2      -4.1974      1.00000
      3      -2.1311      1.00000
      4      -0.4371      1.00000
      5       0.2797      1.00000
      6       1.1803      1.00000
      7       2.9847     -0.00727
      8       3.7733     -0.00000
      9       4.5354     -0.00000
     10       5.3121     -0.00000
     11       6.0517     -0.00000
     12       7.2610     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3665      1.00000
      2      -4.1974      1.00000
      3      -2.1311      1.00000
      4      -0.4371      1.00000
      5       0.2797      1.00000
      6       1.1803      1.00000
      7       2.9847     -0.00727
      8       3.7733     -0.00000
      9       4.5354     -0.00000
     10       5.3121     -0.00000
     11       6.0517     -0.00000
     12       7.2610     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3665      1.00000
      2      -4.1974      1.00000
      3      -2.1311      1.00000
      4      -0.4371      1.00000
      5       0.2797      1.00000
      6       1.1803      1.00000
      7       2.9847     -0.00727
      8       3.7733     -0.00000
      9       4.5354     -0.00000
     10       5.3121     -0.00000
     11       6.0517     -0.00000
     12       7.2610     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3665      1.00000
      2      -4.1974      1.00000
      3      -2.1311      1.00000
      4      -0.4371      1.00000
      5       0.2797      1.00000
      6       1.1803      1.00000
      7       2.9847     -0.00727
      8       3.7733     -0.00000
      9       4.5354     -0.00000
     10       5.3121     -0.00000
     11       6.0517     -0.00000
     12       7.2610     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1834      1.00000
      2      -1.1320      1.00000
      3      -1.1305      1.00000
      4      -0.1140      1.00000
      5      -0.1094      1.00000
      6      -0.0257      1.00000
      7       1.6960      1.00000
      8       1.7141      1.00000
      9       3.1814     -0.00009
     10       4.7532     -0.00000
     11       4.9916     -0.00000
     12       5.0019     -0.00000
 Fermi energy:         2.5788891832

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1456      1.00000
      2      -9.9833      1.00000
      3      -7.9488      1.00000
      4      -5.2767      1.00000
      5      -1.8758      1.00000
      6       2.0943      1.00162
      7       4.5202     -0.00000
      8       6.5323     -0.00000
      9       6.7246     -0.00000
     10      10.7938      0.00000
     11      10.9037      0.00000
     12      15.7346      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3123      1.00000
      2      -9.1481      1.00000
      3      -7.1059      1.00000
      4      -4.4285      1.00000
      5      -1.0485      1.00000
      6       2.8598     -0.03161
      7       5.2114     -0.00000
      8       7.1955     -0.00000
      9       7.3656     -0.00000
     10       9.2665      0.00000
     11      10.0669      0.00000
     12      11.3954      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3123      1.00000
      2      -9.1481      1.00000
      3      -7.1059      1.00000
      4      -4.4285      1.00000
      5      -1.0485      1.00000
      6       2.8598     -0.03161
      7       5.2114     -0.00000
      8       7.1955     -0.00000
      9       7.3656     -0.00000
     10       9.2665      0.00000
     11      10.0669      0.00000
     12      11.3954      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3123      1.00000
      2      -9.1481      1.00000
      3      -7.1059      1.00000
      4      -4.4285      1.00000
      5      -1.0485      1.00000
      6       2.8598     -0.03161
      7       5.2114     -0.00000
      8       7.1955     -0.00000
      9       7.3656     -0.00000
     10       9.2665      0.00000
     11      10.0669      0.00000
     12      11.3954      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8082      1.00000
      2      -6.6343      1.00000
      3      -4.5653      1.00000
      4      -1.9079      1.00000
      5       1.2634      1.00000
      6       2.3107      1.03367
      7       3.4793     -0.00000
      8       5.2022     -0.00000
      9       5.4332     -0.00000
     10       7.3510     -0.00000
     11       7.7840     -0.00000
     12       9.2754      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8082      1.00000
      2      -6.6343      1.00000
      3      -4.5653      1.00000
      4      -1.9079      1.00000
      5       1.2634      1.00000
      6       2.3107      1.03367
      7       3.4793     -0.00000
      8       5.2022     -0.00000
      9       5.4332     -0.00000
     10       7.3510     -0.00000
     11       7.7840     -0.00000
     12       9.2753      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8082      1.00000
      2      -6.6343      1.00000
      3      -4.5653      1.00000
      4      -1.9079      1.00000
      5       1.2634      1.00000
      6       2.3107      1.03367
      7       3.4793     -0.00000
      8       5.2022     -0.00000
      9       5.4332     -0.00000
     10       7.3510     -0.00000
     11       7.7840     -0.00000
     12       9.2753      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6507      1.00000
      2      -3.6051      1.00000
      3      -2.4794      1.00000
      4      -2.4372      1.00000
      5      -0.6906      1.00000
      6       0.1569      1.00000
      7       2.2817      1.02827
      8       2.6435      0.24189
      9       5.2869     -0.00000
     10       5.6744     -0.00000
     11       8.3552      0.00000
     12       9.0128      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6507      1.00000
      2      -3.6051      1.00000
      3      -2.4794      1.00000
      4      -2.4372      1.00000
      5      -0.6906      1.00000
      6       0.1569      1.00000
      7       2.2817      1.02827
      8       2.6435      0.24190
      9       5.2869     -0.00000
     10       5.6743     -0.00000
     11       8.3552      0.00000
     12       9.0128      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6507      1.00000
      2      -3.6051      1.00000
      3      -2.4794      1.00000
      4      -2.4372      1.00000
      5      -0.6906      1.00000
      6       0.1569      1.00000
      7       2.2817      1.02827
      8       2.6435      0.24189
      9       5.2869     -0.00000
     10       5.6744     -0.00000
     11       8.3552      0.00000
     12       9.0128      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6429      1.00000
      2      -7.4741      1.00000
      3      -5.4131      1.00000
      4      -2.7375      1.00000
      5       0.5938      1.00000
      6       4.2082     -0.00000
      7       5.8747     -0.00000
      8       6.3444     -0.00000
      9       6.8827     -0.00000
     10       7.1963     -0.00000
     11       7.3124     -0.00000
     12       8.6706      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6429      1.00000
      2      -7.4741      1.00000
      3      -5.4131      1.00000
      4      -2.7375      1.00000
      5       0.5938      1.00000
      6       4.2082     -0.00000
      7       5.8747     -0.00000
      8       6.3444     -0.00000
      9       6.8827     -0.00000
     10       7.1963     -0.00000
     11       7.3124     -0.00000
     12       8.6706      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6429      1.00000
      2      -7.4741      1.00000
      3      -5.4131      1.00000
      4      -2.7375      1.00000
      5       0.5938      1.00000
      6       4.2082     -0.00000
      7       5.8747     -0.00000
      8       6.3444     -0.00000
      9       6.8827     -0.00000
     10       7.1963     -0.00000
     11       7.3124     -0.00000
     12       8.6706      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2894      1.00000
      2      -4.1151      1.00000
      3      -2.0451      1.00000
      4      -0.3533      1.00000
      5       0.3633      1.00000
      6       1.2976      1.00000
      7       3.0501     -0.00215
      8       3.8570     -0.00000
      9       4.6353     -0.00000
     10       5.3954     -0.00000
     11       6.1526     -0.00000
     12       7.4632     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2894      1.00000
      2      -4.1151      1.00000
      3      -2.0451      1.00000
      4      -0.3533      1.00000
      5       0.3633      1.00000
      6       1.2976      1.00000
      7       3.0501     -0.00215
      8       3.8570     -0.00000
      9       4.6353     -0.00000
     10       5.3954     -0.00000
     11       6.1526     -0.00000
     12       7.4632     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2894      1.00000
      2      -4.1151      1.00000
      3      -2.0451      1.00000
      4      -0.3533      1.00000
      5       0.3633      1.00000
      6       1.2976      1.00000
      7       3.0501     -0.00215
      8       3.8570     -0.00000
      9       4.6353     -0.00000
     10       5.3954     -0.00000
     11       6.1526     -0.00000
     12       7.4632     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2894      1.00000
      2      -4.1151      1.00000
      3      -2.0451      1.00000
      4      -0.3533      1.00000
      5       0.3633      1.00000
      6       1.2976      1.00000
      7       3.0501     -0.00215
      8       3.8570     -0.00000
      9       4.6353     -0.00000
     10       5.3954     -0.00000
     11       6.1526     -0.00000
     12       7.4632     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2894      1.00000
      2      -4.1151      1.00000
      3      -2.0451      1.00000
      4      -0.3533      1.00000
      5       0.3633      1.00000
      6       1.2976      1.00000
      7       3.0501     -0.00215
      8       3.8570     -0.00000
      9       4.6353     -0.00000
     10       5.3954     -0.00000
     11       6.1526     -0.00000
     12       7.4632     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2894      1.00000
      2      -4.1151      1.00000
      3      -2.0451      1.00000
      4      -0.3533      1.00000
      5       0.3633      1.00000
      6       1.2976      1.00000
      7       3.0501     -0.00215
      8       3.8570     -0.00000
      9       4.6353     -0.00000
     10       5.3954     -0.00000
     11       6.1526     -0.00000
     12       7.4632     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1381      1.00000
      2      -1.0503      1.00000
      3      -1.0494      1.00000
      4      -0.0294      1.00000
      5      -0.0247      1.00000
      6       0.0159      1.00000
      7       1.7467      1.00000
      8       1.7633      1.00000
      9       3.2597     -0.00001
     10       4.8538     -0.00000
     11       5.1236     -0.00000
     12       5.1351     -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
  8.088  13.808  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000
 13.808  23.566  -0.000  -0.003  -0.000  -0.000  -0.008  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879   0.000  -0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.774  -0.000   0.000
 -0.005  -0.008  -0.000   5.470   0.000  -0.000  15.781   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.087  13.806   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.806  23.563   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.772  -0.000   0.000
 -0.005  -0.009  -0.000   5.469  -0.000  -0.000  15.779   0.000
  0.000   0.000   0.000  -0.000   5.467   0.000   0.000  15.772
 total augmentation occupancy for first ion, spin component:           1
115.881 -61.890  -0.000  -0.288  -0.000   0.000   0.011   0.000
-61.890  33.055   0.000   0.145   0.000  -0.000  -0.005  -0.000
 -0.000   0.000   2.066   0.000  -0.000  -0.320  -0.000   0.000
 -0.288   0.145   0.000   1.656  -0.000  -0.000  -0.254   0.000
 -0.000   0.000  -0.000  -0.000   2.066   0.000   0.000  -0.320
  0.000  -0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
  0.011  -0.005  -0.000  -0.254   0.000   0.000   0.039  -0.000
  0.000  -0.000   0.000   0.000  -0.320  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.049   0.020  -0.000   0.139   0.000   0.000  -0.021  -0.000
  0.020  -0.008   0.000  -0.074  -0.000  -0.000   0.011   0.000
 -0.000   0.000   0.017  -0.000   0.000  -0.003   0.000  -0.000
  0.139  -0.074  -0.000   0.166  -0.000   0.000  -0.024   0.000
  0.000  -0.000   0.000  -0.000   0.017  -0.000   0.000  -0.003
  0.000  -0.000  -0.003   0.000  -0.000   0.000  -0.000   0.000
 -0.021   0.011   0.000  -0.024   0.000  -0.000   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.003   0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.9061: real time     18.0314
    FORNL :  cpu time      0.3057: real time      0.3097
    FORCOR:  cpu time      1.8709: real time      1.8813
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.273E-06 -.687E-06 0.152E+03   0.428E-13 0.304E-13 -.151E+03   0.399E-06 0.668E-06 -.804E+00
   -.704E-06 0.152E-05 0.487E+02   -.111E-12 -.694E-13 -.497E+02   0.941E-06 -.153E-05 0.107E+01
   -.166E-06 0.174E-05 -.488E+02   0.107E-12 0.690E-13 0.499E+02   0.207E-06 -.188E-05 -.104E+01
   0.386E-06 -.311E-06 -.152E+03   -.379E-13 -.252E-13 0.151E+03   -.339E-06 0.252E-06 0.776E+00
 -----------------------------------------------------------------------------------------------
   -.167E-05 0.190E-05 -.249E-01   0.721E-15 0.484E-14 0.000E+00   0.121E-05 -.250E-05 -.217E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.014140
      1.42873      0.82488      2.36239        -0.000001     -0.000000      0.000169
      2.85746      1.64976      4.77842         0.000000      0.000000      0.003403
      0.00000      0.00000      7.14710         0.000000      0.000000      0.010568
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001     -0.025109


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08984989 eV

  energy  without entropy=      -11.09800442  energy(sigma->0) =      -11.09256807
 
 d Force = 0.1547197E-05[ 0.127E-05, 0.182E-05]  d Energy = 0.1198554E-05 0.349E-06
 d Force = 0.1573255E-01[ 0.157E-01, 0.157E-01]  d Ewald  = 0.1573255E-01 0.114E-12


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8694: real time      1.8799


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.595E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0357
 eigenvalue spectrum of G is  0.0357


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0052: real time      0.0513
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0166: real time      0.0167
    POTLOK:  cpu time      1.8720: real time      1.8831
    EDDIAG:  cpu time     21.7900: real time     21.9631
    CHARGE:  cpu time      0.0889: real time      0.0898
 writing wavefunctions
     LOOP+:  cpu time    258.2753: real time    261.2009


--------------------------------------- Iteration     44(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6475: real time      0.6527
    SETDIJ:  cpu time      1.2239: real time      1.2293
    TRIAL :  cpu time     21.8392: real time     22.0139
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0891: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.8023: real time     23.9894

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8234232E-03  (-0.2601066E-02)
 number of electron      12.0000000 magnetization       0.2334645
 augmentation part       -0.0035436 magnetization       0.0002341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.71810078
  -Hartree energ DENC   =      -482.19956959
  -exchange      EXHF   =        26.34196298
  -V(xc)+E(xc)   XCENC  =       -66.96080374
  PAW double counting   =     83210.52032449   -83129.75193529
  entropy T*S    EENTRO =         0.00816002
  eigenvalues    EBANDS =       -34.67469565
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08902181 eV

  energy without entropy =      -11.09718183  energy(sigma->0) =      -11.09174182
  exchange ACFDT corr.  =         0.00333869  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6485
    SETDIJ:  cpu time      1.2216: real time      1.2268
    TRIAL :  cpu time     21.8663: real time     22.0398
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0892: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.8218: real time     24.0066

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5668469E-03  (-0.7397585E-04)
 number of electron      12.0000000 magnetization       0.2334577
 augmentation part       -0.0035436 magnetization       0.0002338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.71810078
  -Hartree energ DENC   =      -482.18071347
  -exchange      EXHF   =        26.34186108
  -V(xc)+E(xc)   XCENC  =       -66.96084258
  PAW double counting   =     83210.46090761   -83129.69252769
  entropy T*S    EENTRO =         0.00816030
  eigenvalues    EBANDS =       -34.69396757
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08958866 eV

  energy without entropy =      -11.09774895  energy(sigma->0) =      -11.09230876
  exchange ACFDT corr.  =         0.00333824  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6489
    SETDIJ:  cpu time      1.2227: real time      1.2280
    TRIAL :  cpu time     21.8531: real time     22.0258
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0892: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.8104: real time     23.9946

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6801116E-04  (-0.6636310E-03)
 number of electron      12.0000000 magnetization       0.2334541
 augmentation part       -0.0035438 magnetization       0.0002336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.71810078
  -Hartree energ DENC   =      -482.16592908
  -exchange      EXHF   =        26.34175697
  -V(xc)+E(xc)   XCENC  =       -66.96087990
  PAW double counting   =     83210.28933222   -83129.52094257
  entropy T*S    EENTRO =         0.00816102
  eigenvalues    EBANDS =       -34.70868854
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08965667 eV

  energy without entropy =      -11.09781768  energy(sigma->0) =      -11.09237701
  exchange ACFDT corr.  =         0.00333805  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6486
    SETDIJ:  cpu time      1.2298: real time      1.2353
    TRIAL :  cpu time     21.8666: real time     22.0391
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0888: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time     23.8305: real time     24.0141

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1198446E-03  (-0.3923492E-04)
 number of electron      12.0000000 magnetization       0.2334592
 augmentation part       -0.0035439 magnetization       0.0002335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.71810078
  -Hartree energ DENC   =      -482.16350092
  -exchange      EXHF   =        26.34170458
  -V(xc)+E(xc)   XCENC  =       -66.96089895
  PAW double counting   =     83210.19318346   -83129.42478958
  entropy T*S    EENTRO =         0.00816037
  eigenvalues    EBANDS =       -34.71117006
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08977651 eV

  energy without entropy =      -11.09793688  energy(sigma->0) =      -11.09249664
  exchange ACFDT corr.  =         0.00333822  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6493
    SETDIJ:  cpu time      1.2315: real time      1.2368
    TRIAL :  cpu time     21.8685: real time     22.0431
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0893: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.8347: real time     24.0208

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3445456E-04  (-0.1678989E-03)
 number of electron      12.0000000 magnetization       0.2334656
 augmentation part       -0.0035441 magnetization       0.0002334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.71810078
  -Hartree energ DENC   =      -482.16842009
  -exchange      EXHF   =        26.34171317
  -V(xc)+E(xc)   XCENC  =       -66.96089747
  PAW double counting   =     83210.36504361   -83129.59665816
  entropy T*S    EENTRO =         0.00815949
  eigenvalues    EBANDS =       -34.70628634
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08981097 eV

  energy without entropy =      -11.09797046  energy(sigma->0) =      -11.09253080
  exchange ACFDT corr.  =         0.00333808  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6443: real time      0.6494
    SETDIJ:  cpu time      1.2287: real time      1.2340
    TRIAL :  cpu time     21.8991: real time     22.0732
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0892: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.8628: real time     24.0482

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2437504E-04  (-0.1553389E-04)
 number of electron      12.0000000 magnetization       0.2334670
 augmentation part       -0.0035442 magnetization       0.0002334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.71810078
  -Hartree energ DENC   =      -482.17285899
  -exchange      EXHF   =        26.34173843
  -V(xc)+E(xc)   XCENC  =       -66.96089000
  PAW double counting   =     83210.64612615   -83129.87775080
  entropy T*S    EENTRO =         0.00815954
  eigenvalues    EBANDS =       -34.70189356
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08983534 eV

  energy without entropy =      -11.09799488  energy(sigma->0) =      -11.09255519
  exchange ACFDT corr.  =         0.00333787  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6487
    SETDIJ:  cpu time      1.2219: real time      1.2272
    TRIAL :  cpu time     21.8793: real time     22.0533
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0894: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time     23.8358: real time     24.0211

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1313224E-04  (-0.4300114E-04)
 number of electron      12.0000000 magnetization       0.2334659
 augmentation part       -0.0035441 magnetization       0.0002334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.71810078
  -Hartree energ DENC   =      -482.17377333
  -exchange      EXHF   =        26.34175239
  -V(xc)+E(xc)   XCENC  =       -66.96088528
  PAW double counting   =     83210.92046904   -83130.15209304
  entropy T*S    EENTRO =         0.00815996
  eigenvalues    EBANDS =       -34.70101172
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08984847 eV

  energy without entropy =      -11.09800844  energy(sigma->0) =      -11.09256846
  exchange ACFDT corr.  =         0.00333792  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6486
    SETDIJ:  cpu time      1.2245: real time      1.2301
    TRIAL :  cpu time     21.8575: real time     22.0326
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.7398: real time     21.9132
    CHARGE:  cpu time      0.0892: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     45.5564: real time     45.9162

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4991918E-05  (-0.5185697E-05)
 number of electron      12.0000000 magnetization       0.2334661
 augmentation part       -0.0035440 magnetization       0.0002335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.71810078
  -Hartree energ DENC   =      -482.17245638
  -exchange      EXHF   =        26.34175565
  -V(xc)+E(xc)   XCENC  =       -66.96088423
  PAW double counting   =     83211.19130934   -83130.42292893
  entropy T*S    EENTRO =         0.00816004
  eigenvalues    EBANDS =       -34.70234170
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08985347 eV

  energy without entropy =      -11.09801351  energy(sigma->0) =      -11.09257348
  exchange ACFDT corr.  =         0.00333806  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.0922


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5956       2 -70.3336       3 -70.3194       4 -70.5661
 
 
 
 E-fermi :   2.5787     XC(G=0):  -4.8090     alpha+bet : -8.1680

 Fermi energy:         2.5786915966

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2400      1.00000
      2     -10.0908      1.00000
      3      -8.0787      1.00000
      4      -5.5080      1.00000
      5      -2.1110      1.00000
      6       1.4068      1.00000
      7       4.4096     -0.00000
      8       6.4625     -0.00000
      9       6.5852     -0.00000
     10      10.6892      0.00000
     11      10.8246      0.00000
     12      15.6889      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4037      1.00000
      2      -9.2508      1.00000
      3      -7.2259      1.00000
      4      -4.6428      1.00000
      5      -1.2499      1.00000
      6       2.2723      1.02621
      7       5.1217     -0.00000
      8       7.1396     -0.00000
      9       7.2476     -0.00000
     10       9.2143      0.00000
     11      10.0139      0.00000
     12      11.3158      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4037      1.00000
      2      -9.2508      1.00000
      3      -7.2259      1.00000
      4      -4.6428      1.00000
      5      -1.2499      1.00000
      6       2.2723      1.02621
      7       5.1217     -0.00000
      8       7.1396     -0.00000
      9       7.2476     -0.00000
     10       9.2143      0.00000
     11      10.0139      0.00000
     12      11.3158      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4037      1.00000
      2      -9.2508      1.00000
      3      -7.2259      1.00000
      4      -4.6428      1.00000
      5      -1.2499      1.00000
      6       2.2723      1.02621
      7       5.1217     -0.00000
      8       7.1396     -0.00000
      9       7.2476     -0.00000
     10       9.2143      0.00000
     11      10.0139      0.00000
     12      11.3158      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8920      1.00000
      2      -6.7260      1.00000
      3      -4.6650      1.00000
      4      -2.0896      1.00000
      5       1.1599      1.00000
      6       2.2087      1.01260
      7       3.4078     -0.00000
      8       4.8873     -0.00000
      9       5.3624     -0.00000
     10       7.3115     -0.00000
     11       7.6736     -0.00000
     12       9.2482      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8920      1.00000
      2      -6.7260      1.00000
      3      -4.6650      1.00000
      4      -2.0896      1.00000
      5       1.1599      1.00000
      6       2.2087      1.01260
      7       3.4078     -0.00000
      8       4.8873     -0.00000
      9       5.3624     -0.00000
     10       7.3115     -0.00000
     11       7.6736     -0.00000
     12       9.2482      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8920      1.00000
      2      -6.7260      1.00000
      3      -4.6650      1.00000
      4      -2.0896      1.00000
      5       1.1599      1.00000
      6       2.2087      1.01260
      7       3.4078     -0.00000
      8       4.8873     -0.00000
      9       5.3624     -0.00000
     10       7.3115     -0.00000
     11       7.6736     -0.00000
     12       9.2483      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7107      1.00000
      2      -3.6909      1.00000
      3      -2.5441      1.00000
      4      -2.5315      1.00000
      5      -0.7686      1.00000
      6       0.0859      1.00000
      7       2.1806      1.00825
      8       2.3996      1.01053
      9       5.2011     -0.00000
     10       5.5727     -0.00000
     11       8.1697      0.00000
     12       8.8197      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7107      1.00000
      2      -3.6909      1.00000
      3      -2.5441      1.00000
      4      -2.5315      1.00000
      5      -0.7686      1.00000
      6       0.0859      1.00000
      7       2.1806      1.00825
      8       2.3996      1.01053
      9       5.2011     -0.00000
     10       5.5727     -0.00000
     11       8.1697      0.00000
     12       8.8197      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7107      1.00000
      2      -3.6909      1.00000
      3      -2.5441      1.00000
      4      -2.5315      1.00000
      5      -0.7686      1.00000
      6       0.0859      1.00000
      7       2.1806      1.00825
      8       2.3996      1.01053
      9       5.2011     -0.00000
     10       5.5727     -0.00000
     11       8.1697      0.00000
     12       8.8197      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7289      1.00000
      2      -7.5685      1.00000
      3      -5.5170      1.00000
      4      -2.9238      1.00000
      5       0.4503      1.00000
      6       3.8126     -0.00000
      7       5.8071     -0.00000
      8       6.2831     -0.00000
      9       6.8438     -0.00000
     10       7.1427     -0.00000
     11       7.2495     -0.00000
     12       8.6482      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7289      1.00000
      2      -7.5685      1.00000
      3      -5.5170      1.00000
      4      -2.9238      1.00000
      5       0.4503      1.00000
      6       3.8126     -0.00000
      7       5.8071     -0.00000
      8       6.2831     -0.00000
      9       6.8438     -0.00000
     10       7.1427     -0.00000
     11       7.2495     -0.00000
     12       8.6482      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7289      1.00000
      2      -7.5685      1.00000
      3      -5.5170      1.00000
      4      -2.9238      1.00000
      5       0.4503      1.00000
      6       3.8126     -0.00000
      7       5.8071     -0.00000
      8       6.2831     -0.00000
      9       6.8438     -0.00000
     10       7.1427     -0.00000
     11       7.2495     -0.00000
     12       8.6482      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3661      1.00000
      2      -4.1968      1.00000
      3      -2.1307      1.00000
      4      -0.4368      1.00000
      5       0.2799      1.00000
      6       1.1806      1.00000
      7       2.9850     -0.00722
      8       3.7735     -0.00000
      9       4.5357     -0.00000
     10       5.3122     -0.00000
     11       6.0519     -0.00000
     12       7.2608     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3661      1.00000
      2      -4.1968      1.00000
      3      -2.1307      1.00000
      4      -0.4368      1.00000
      5       0.2799      1.00000
      6       1.1806      1.00000
      7       2.9850     -0.00722
      8       3.7735     -0.00000
      9       4.5357     -0.00000
     10       5.3122     -0.00000
     11       6.0519     -0.00000
     12       7.2608     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3661      1.00000
      2      -4.1968      1.00000
      3      -2.1307      1.00000
      4      -0.4368      1.00000
      5       0.2799      1.00000
      6       1.1806      1.00000
      7       2.9850     -0.00722
      8       3.7735     -0.00000
      9       4.5357     -0.00000
     10       5.3122     -0.00000
     11       6.0519     -0.00000
     12       7.2608     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3661      1.00000
      2      -4.1968      1.00000
      3      -2.1307      1.00000
      4      -0.4368      1.00000
      5       0.2799      1.00000
      6       1.1806      1.00000
      7       2.9850     -0.00722
      8       3.7735     -0.00000
      9       4.5357     -0.00000
     10       5.3122     -0.00000
     11       6.0519     -0.00000
     12       7.2608     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3661      1.00000
      2      -4.1968      1.00000
      3      -2.1307      1.00000
      4      -0.4368      1.00000
      5       0.2799      1.00000
      6       1.1806      1.00000
      7       2.9850     -0.00722
      8       3.7735     -0.00000
      9       4.5357     -0.00000
     10       5.3122     -0.00000
     11       6.0519     -0.00000
     12       7.2608     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3661      1.00000
      2      -4.1968      1.00000
      3      -2.1307      1.00000
      4      -0.4368      1.00000
      5       0.2799      1.00000
      6       1.1806      1.00000
      7       2.9850     -0.00722
      8       3.7735     -0.00000
      9       4.5357     -0.00000
     10       5.3122     -0.00000
     11       6.0519     -0.00000
     12       7.2608     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1830      1.00000
      2      -1.1309      1.00000
      3      -1.1308      1.00000
      4      -0.1185      1.00000
      5      -0.1037      1.00000
      6      -0.0250      1.00000
      7       1.6993      1.00000
      8       1.7115      1.00000
      9       3.1817     -0.00009
     10       4.7529     -0.00000
     11       4.9953     -0.00000
     12       4.9978     -0.00000
 Fermi energy:         2.5786915966

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1451      1.00000
      2      -9.9827      1.00000
      3      -7.9484      1.00000
      4      -5.2768      1.00000
      5      -1.8757      1.00000
      6       2.0940      1.00162
      7       4.5199     -0.00000
      8       6.5322     -0.00000
      9       6.7243     -0.00000
     10      10.7935      0.00000
     11      10.9037      0.00000
     12      15.7333      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3118      1.00000
      2      -9.1475      1.00000
      3      -7.1055      1.00000
      4      -4.4286      1.00000
      5      -1.0483      1.00000
      6       2.8595     -0.03162
      7       5.2111     -0.00000
      8       7.1953     -0.00000
      9       7.3653     -0.00000
     10       9.2668      0.00000
     11      10.0675      0.00000
     12      11.3952      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3118      1.00000
      2      -9.1475      1.00000
      3      -7.1055      1.00000
      4      -4.4286      1.00000
      5      -1.0483      1.00000
      6       2.8595     -0.03162
      7       5.2111     -0.00000
      8       7.1953     -0.00000
      9       7.3653     -0.00000
     10       9.2668      0.00000
     11      10.0675      0.00000
     12      11.3952      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3118      1.00000
      2      -9.1475      1.00000
      3      -7.1055      1.00000
      4      -4.4286      1.00000
      5      -1.0483      1.00000
      6       2.8595     -0.03162
      7       5.2111     -0.00000
      8       7.1953     -0.00000
      9       7.3653     -0.00000
     10       9.2668      0.00000
     11      10.0675      0.00000
     12      11.3952      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8078      1.00000
      2      -6.6336      1.00000
      3      -4.5649      1.00000
      4      -1.9081      1.00000
      5       1.2636      1.00000
      6       2.3110      1.03378
      7       3.4799     -0.00000
      8       5.2021     -0.00000
      9       5.4336     -0.00000
     10       7.3506     -0.00000
     11       7.7839     -0.00000
     12       9.2752      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8078      1.00000
      2      -6.6336      1.00000
      3      -4.5649      1.00000
      4      -1.9081      1.00000
      5       1.2636      1.00000
      6       2.3110      1.03378
      7       3.4799     -0.00000
      8       5.2021     -0.00000
      9       5.4336     -0.00000
     10       7.3506     -0.00000
     11       7.7839     -0.00000
     12       9.2752      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8078      1.00000
      2      -6.6336      1.00000
      3      -4.5649      1.00000
      4      -1.9081      1.00000
      5       1.2636      1.00000
      6       2.3110      1.03378
      7       3.4799     -0.00000
      8       5.2021     -0.00000
      9       5.4336     -0.00000
     10       7.3506     -0.00000
     11       7.7839     -0.00000
     12       9.2752      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6503      1.00000
      2      -3.6046      1.00000
      3      -2.4788      1.00000
      4      -2.4364      1.00000
      5      -0.6901      1.00000
      6       0.1572      1.00000
      7       2.2815      1.02829
      8       2.6434      0.24125
      9       5.2870     -0.00000
     10       5.6744     -0.00000
     11       8.3550      0.00000
     12       9.0127      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6503      1.00000
      2      -3.6046      1.00000
      3      -2.4788      1.00000
      4      -2.4364      1.00000
      5      -0.6901      1.00000
      6       0.1572      1.00000
      7       2.2815      1.02829
      8       2.6434      0.24125
      9       5.2870     -0.00000
     10       5.6744     -0.00000
     11       8.3550      0.00000
     12       9.0127      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6503      1.00000
      2      -3.6046      1.00000
      3      -2.4788      1.00000
      4      -2.4364      1.00000
      5      -0.6901      1.00000
      6       0.1572      1.00000
      7       2.2815      1.02829
      8       2.6434      0.24125
      9       5.2870     -0.00000
     10       5.6744     -0.00000
     11       8.3550      0.00000
     12       9.0127      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6425      1.00000
      2      -7.4735      1.00000
      3      -5.4127      1.00000
      4      -2.7377      1.00000
      5       0.5939      1.00000
      6       4.2080     -0.00000
      7       5.8750     -0.00000
      8       6.3447     -0.00000
      9       6.8826     -0.00000
     10       7.1965     -0.00000
     11       7.3134     -0.00000
     12       8.6704      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6425      1.00000
      2      -7.4735      1.00000
      3      -5.4127      1.00000
      4      -2.7377      1.00000
      5       0.5939      1.00000
      6       4.2080     -0.00000
      7       5.8750     -0.00000
      8       6.3447     -0.00000
      9       6.8826     -0.00000
     10       7.1965     -0.00000
     11       7.3134     -0.00000
     12       8.6704      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6425      1.00000
      2      -7.4735      1.00000
      3      -5.4127      1.00000
      4      -2.7377      1.00000
      5       0.5939      1.00000
      6       4.2080     -0.00000
      7       5.8750     -0.00000
      8       6.3447     -0.00000
      9       6.8826     -0.00000
     10       7.1965     -0.00000
     11       7.3134     -0.00000
     12       8.6704      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2890      1.00000
      2      -4.1145      1.00000
      3      -2.0447      1.00000
      4      -0.3529      1.00000
      5       0.3636      1.00000
      6       1.2979      1.00000
      7       3.0505     -0.00213
      8       3.8572     -0.00000
      9       4.6356     -0.00000
     10       5.3956     -0.00000
     11       6.1528     -0.00000
     12       7.4630     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2890      1.00000
      2      -4.1145      1.00000
      3      -2.0447      1.00000
      4      -0.3529      1.00000
      5       0.3636      1.00000
      6       1.2979      1.00000
      7       3.0505     -0.00213
      8       3.8572     -0.00000
      9       4.6356     -0.00000
     10       5.3956     -0.00000
     11       6.1528     -0.00000
     12       7.4630     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2890      1.00000
      2      -4.1145      1.00000
      3      -2.0447      1.00000
      4      -0.3529      1.00000
      5       0.3636      1.00000
      6       1.2979      1.00000
      7       3.0505     -0.00213
      8       3.8572     -0.00000
      9       4.6356     -0.00000
     10       5.3956     -0.00000
     11       6.1528     -0.00000
     12       7.4630     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2890      1.00000
      2      -4.1145      1.00000
      3      -2.0447      1.00000
      4      -0.3529      1.00000
      5       0.3636      1.00000
      6       1.2979      1.00000
      7       3.0505     -0.00213
      8       3.8572     -0.00000
      9       4.6356     -0.00000
     10       5.3956     -0.00000
     11       6.1528     -0.00000
     12       7.4630     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2890      1.00000
      2      -4.1145      1.00000
      3      -2.0447      1.00000
      4      -0.3529      1.00000
      5       0.3636      1.00000
      6       1.2979      1.00000
      7       3.0505     -0.00213
      8       3.8572     -0.00000
      9       4.6356     -0.00000
     10       5.3956     -0.00000
     11       6.1528     -0.00000
     12       7.4630     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2890      1.00000
      2      -4.1145      1.00000
      3      -2.0447      1.00000
      4      -0.3529      1.00000
      5       0.3636      1.00000
      6       1.2979      1.00000
      7       3.0505     -0.00213
      8       3.8572     -0.00000
      9       4.6356     -0.00000
     10       5.3956     -0.00000
     11       6.1528     -0.00000
     12       7.4630     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1377      1.00000
      2      -1.0495      1.00000
      3      -1.0492      1.00000
      4      -0.0330      1.00000
      5      -0.0198      1.00000
      6       0.0167      1.00000
      7       1.7492      1.00000
      8       1.7616      1.00000
      9       3.2601     -0.00001
     10       4.8535     -0.00000
     11       5.1290     -0.00000
     12       5.1294     -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
  8.089  13.810   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.810  23.570   0.000  -0.003  -0.000   0.000  -0.008  -0.000
  0.000   0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879   0.000  -0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.008  -0.000   5.470   0.000  -0.000  15.782   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.088  13.808   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.808  23.567   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.773  -0.000   0.000
 -0.005  -0.009  -0.000   5.469  -0.000  -0.000  15.780  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.773
 total augmentation occupancy for first ion, spin component:           1
115.873 -61.887  -0.000  -0.288  -0.000   0.000   0.011   0.000
-61.887  33.053   0.000   0.145   0.000  -0.000  -0.005  -0.000
 -0.000   0.000   2.065   0.000  -0.000  -0.320  -0.000   0.000
 -0.288   0.145   0.000   1.655  -0.000  -0.000  -0.254   0.000
 -0.000   0.000  -0.000  -0.000   2.065   0.000   0.000  -0.320
  0.000  -0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
  0.011  -0.005  -0.000  -0.254   0.000   0.000   0.039  -0.000
  0.000  -0.000   0.000   0.000  -0.320  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.049   0.020  -0.000   0.139   0.000   0.000  -0.021  -0.000
  0.020  -0.008   0.000  -0.074  -0.000  -0.000   0.011   0.000
 -0.000   0.000   0.017   0.000   0.000  -0.003  -0.000  -0.000
  0.139  -0.074   0.000   0.166  -0.000   0.000  -0.024   0.000
  0.000  -0.000   0.000  -0.000   0.017  -0.000   0.000  -0.003
  0.000  -0.000  -0.003   0.000  -0.000   0.000  -0.000   0.000
 -0.021   0.011  -0.000  -0.024   0.000  -0.000   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.003   0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.8820: real time     18.0071
    FORNL :  cpu time      0.3047: real time      0.3087
    FORCOR:  cpu time      1.8746: real time      1.8848
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.403E-07 -.976E-06 0.152E+03   0.386E-13 0.238E-13 -.151E+03   0.175E-06 0.913E-06 -.804E+00
   -.346E-06 0.393E-06 0.487E+02   -.116E-12 -.633E-13 -.497E+02   0.459E-06 -.308E-06 0.107E+01
   0.997E-07 0.623E-06 -.488E+02   0.124E-12 0.696E-13 0.499E+02   -.169E-06 -.718E-06 -.104E+01
   0.539E-06 -.517E-06 -.152E+03   -.458E-13 -.253E-13 0.151E+03   -.388E-06 0.419E-06 0.774E+00
 -----------------------------------------------------------------------------------------------
   -.431E-06 -.878E-06 0.301E-01   0.721E-15 0.484E-14 0.000E+00   0.766E-07 0.305E-06 -.494E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.024487
      1.42873      0.82488      2.36250        -0.000001     -0.000000      0.011161
      2.85746      1.64976      4.77868         0.000001      0.000000      0.014529
      0.00000      0.00000      7.14748         0.000000     -0.000000     -0.001203
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001      0.024955


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08985347 eV

  energy  without entropy=      -11.09801351  energy(sigma->0) =      -11.09257348
 
 d Force = 0.4677622E-05[ 0.444E-05, 0.491E-05]  d Energy = 0.3576919E-05 0.110E-05
 d Force = 0.6498497E-01[ 0.650E-01, 0.650E-01]  d Ewald  = 0.6498497E-01 0.102E-11


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8636: real time      1.8740


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.163E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0255
 eigenvalue spectrum of G is  0.0255


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0053: real time      0.0439
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0168: real time      0.0169
    POTLOK:  cpu time      1.8730: real time      1.8836
    EDDIAG:  cpu time     21.7385: real time     21.9119
    CHARGE:  cpu time      0.0891: real time      0.0901
 writing wavefunctions
     LOOP+:  cpu time    258.1988: real time    260.3612


--------------------------------------- Iteration     45(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6451: real time      0.6503
    SETDIJ:  cpu time      1.2317: real time      1.2377
    TRIAL :  cpu time     21.8889: real time     22.0637
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.8576: real time     24.0453

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9493262E-03  (-0.2989622E-02)
 number of electron      12.0000000 magnetization       0.2334805
 augmentation part       -0.0035447 magnetization       0.0002336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.70286356
  -Hartree energ DENC   =      -482.16925400
  -exchange      EXHF   =        26.34173929
  -V(xc)+E(xc)   XCENC  =       -66.96088823
  PAW double counting   =     83211.20935570   -83130.44097974
  entropy T*S    EENTRO =         0.00816190
  eigenvalues    EBANDS =       -34.68932757
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08889915 eV

  energy without entropy =      -11.09706104  energy(sigma->0) =      -11.09161978
  exchange ACFDT corr.  =         0.00333832  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6491
    SETDIJ:  cpu time      1.2197: real time      1.2250
    TRIAL :  cpu time     21.8618: real time     22.0368
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0889: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     23.8158: real time     24.0022

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6533888E-03  (-0.7992399E-04)
 number of electron      12.0000000 magnetization       0.2334777
 augmentation part       -0.0035446 magnetization       0.0002337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.70286356
  -Hartree energ DENC   =      -482.16089704
  -exchange      EXHF   =        26.34167691
  -V(xc)+E(xc)   XCENC  =       -66.96090851
  PAW double counting   =     83211.05861975   -83130.29023296
  entropy T*S    EENTRO =         0.00816208
  eigenvalues    EBANDS =       -34.69826929
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08955254 eV

  energy without entropy =      -11.09771462  energy(sigma->0) =      -11.09227323
  exchange ACFDT corr.  =         0.00333947  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6490
    SETDIJ:  cpu time      1.2199: real time      1.2252
    TRIAL :  cpu time     21.9159: real time     22.0910
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.8701: real time     24.0567

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7377409E-04  (-0.7653379E-03)
 number of electron      12.0000000 magnetization       0.2334830
 augmentation part       -0.0035445 magnetization       0.0002338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.70286356
  -Hartree energ DENC   =      -482.15436591
  -exchange      EXHF   =        26.34164444
  -V(xc)+E(xc)   XCENC  =       -66.96092060
  PAW double counting   =     83211.19603868   -83130.42765180
  entropy T*S    EENTRO =         0.00816095
  eigenvalues    EBANDS =       -34.70482992
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08962631 eV

  energy without entropy =      -11.09778726  energy(sigma->0) =      -11.09234663
  exchange ACFDT corr.  =         0.00333943  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6446: real time      0.6494
    SETDIJ:  cpu time      1.2279: real time      1.2344
    TRIAL :  cpu time     21.9191: real time     22.0936
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0893: real time      0.0906
    --------------------------------------------
      LOOP:  cpu time     23.8823: real time     24.0694

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1420481E-03  (-0.4017511E-04)
 number of electron      12.0000000 magnetization       0.2334851
 augmentation part       -0.0035444 magnetization       0.0002338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.70286356
  -Hartree energ DENC   =      -482.15345070
  -exchange      EXHF   =        26.34164094
  -V(xc)+E(xc)   XCENC  =       -66.96092312
  PAW double counting   =     83211.52837450   -83130.75998784
  entropy T*S    EENTRO =         0.00816091
  eigenvalues    EBANDS =       -34.70587980
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08976836 eV

  energy without entropy =      -11.09792927  energy(sigma->0) =      -11.09248866
  exchange ACFDT corr.  =         0.00333907  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6443: real time      0.6492
    SETDIJ:  cpu time      1.2221: real time      1.2276
    TRIAL :  cpu time     21.8808: real time     22.0544
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0895: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.8381: real time     24.0230

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3564653E-04  (-0.1954552E-03)
 number of electron      12.0000000 magnetization       0.2334849
 augmentation part       -0.0035442 magnetization       0.0002338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.70286356
  -Hartree energ DENC   =      -482.15603105
  -exchange      EXHF   =        26.34164794
  -V(xc)+E(xc)   XCENC  =       -66.96092085
  PAW double counting   =     83211.81928026   -83131.05089121
  entropy T*S    EENTRO =         0.00816145
  eigenvalues    EBANDS =       -34.70334672
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08980401 eV

  energy without entropy =      -11.09796546  energy(sigma->0) =      -11.09252449
  exchange ACFDT corr.  =         0.00333912  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6488
    SETDIJ:  cpu time      1.2213: real time      1.2269
    TRIAL :  cpu time     21.9169: real time     22.0926
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0901: real time      0.0910
    --------------------------------------------
      LOOP:  cpu time     23.8733: real time     24.0609

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2991471E-04  (-0.1615123E-04)
 number of electron      12.0000000 magnetization       0.2334862
 augmentation part       -0.0035441 magnetization       0.0002338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.70286356
  -Hartree energ DENC   =      -482.15822477
  -exchange      EXHF   =        26.34165202
  -V(xc)+E(xc)   XCENC  =       -66.96091876
  PAW double counting   =     83212.07299884   -83131.30460698
  entropy T*S    EENTRO =         0.00816143
  eigenvalues    EBANDS =       -34.70119243
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08983392 eV

  energy without entropy =      -11.09799535  energy(sigma->0) =      -11.09255440
  exchange ACFDT corr.  =         0.00333937  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6493
    SETDIJ:  cpu time      1.2223: real time      1.2276
    TRIAL :  cpu time     21.9135: real time     22.0878
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0895: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.8706: real time     24.0564

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1381511E-04  (-0.5025431E-04)
 number of electron      12.0000000 magnetization       0.2334875
 augmentation part       -0.0035439 magnetization       0.0002339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.70286356
  -Hartree energ DENC   =      -482.15854181
  -exchange      EXHF   =        26.34165649
  -V(xc)+E(xc)   XCENC  =       -66.96091733
  PAW double counting   =     83212.37421913   -83131.60582868
  entropy T*S    EENTRO =         0.00816124
  eigenvalues    EBANDS =       -34.70089370
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08984774 eV

  energy without entropy =      -11.09800897  energy(sigma->0) =      -11.09256815
  exchange ACFDT corr.  =         0.00333940  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6492
    SETDIJ:  cpu time      1.2222: real time      1.2275
    TRIAL :  cpu time     21.8521: real time     22.0259
    CORREC:  cpu time      0.0008: real time      0.0008
    EDDIAG:  cpu time     21.7661: real time     21.9377
    CHARGE:  cpu time      0.0887: real time      0.0896
    --------------------------------------------
      LOOP:  cpu time     45.5743: real time     45.9314

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6306014E-05  (-0.5465306E-05)
 number of electron      12.0000000 magnetization       0.2334872
 augmentation part       -0.0035438 magnetization       0.0002339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.70286356
  -Hartree energ DENC   =      -482.15769460
  -exchange      EXHF   =        26.34165684
  -V(xc)+E(xc)   XCENC  =       -66.96091761
  PAW double counting   =     83212.65176419   -83131.88337981
  entropy T*S    EENTRO =         0.00816137
  eigenvalues    EBANDS =       -34.70174206
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08985404 eV

  energy without entropy =      -11.09801542  energy(sigma->0) =      -11.09257450
  exchange ACFDT corr.  =         0.00333934  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.0927


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5585       2 -70.3163       3 -70.3368       4 -70.6030
 
 
 
 E-fermi :   2.5786     XC(G=0):  -4.8090     alpha+bet : -8.1680

 Fermi energy:         2.5786095457

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2397      1.00000
      2     -10.0909      1.00000
      3      -8.0788      1.00000
      4      -5.5080      1.00000
      5      -2.1110      1.00000
      6       1.4066      1.00000
      7       4.4095     -0.00000
      8       6.4625     -0.00000
      9       6.5852     -0.00000
     10      10.6892      0.00000
     11      10.8245      0.00000
     12      15.6895      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4034      1.00000
      2      -9.2509      1.00000
      3      -7.2260      1.00000
      4      -4.6429      1.00000
      5      -1.2499      1.00000
      6       2.2722      1.02620
      7       5.1216     -0.00000
      8       7.1396     -0.00000
      9       7.2476     -0.00000
     10       9.2146      0.00000
     11      10.0137      0.00000
     12      11.3158      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4034      1.00000
      2      -9.2509      1.00000
      3      -7.2260      1.00000
      4      -4.6429      1.00000
      5      -1.2499      1.00000
      6       2.2722      1.02620
      7       5.1216     -0.00000
      8       7.1396     -0.00000
      9       7.2476     -0.00000
     10       9.2146      0.00000
     11      10.0137      0.00000
     12      11.3158      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4034      1.00000
      2      -9.2509      1.00000
      3      -7.2260      1.00000
      4      -4.6429      1.00000
      5      -1.2499      1.00000
      6       2.2722      1.02620
      7       5.1216     -0.00000
      8       7.1396     -0.00000
      9       7.2476     -0.00000
     10       9.2146      0.00000
     11      10.0137      0.00000
     12      11.3158      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8917      1.00000
      2      -6.7261      1.00000
      3      -4.6651      1.00000
      4      -2.0896      1.00000
      5       1.1600      1.00000
      6       2.2090      1.01263
      7       3.4077     -0.00000
      8       4.8871     -0.00000
      9       5.3623     -0.00000
     10       7.3114     -0.00000
     11       7.6735     -0.00000
     12       9.2482      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8917      1.00000
      2      -6.7261      1.00000
      3      -4.6651      1.00000
      4      -2.0896      1.00000
      5       1.1600      1.00000
      6       2.2090      1.01263
      7       3.4077     -0.00000
      8       4.8871     -0.00000
      9       5.3623     -0.00000
     10       7.3115     -0.00000
     11       7.6735     -0.00000
     12       9.2482      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8917      1.00000
      2      -6.7261      1.00000
      3      -4.6651      1.00000
      4      -2.0896      1.00000
      5       1.1600      1.00000
      6       2.2090      1.01263
      7       3.4077     -0.00000
      8       4.8871     -0.00000
      9       5.3623     -0.00000
     10       7.3115     -0.00000
     11       7.6735     -0.00000
     12       9.2482      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7103      1.00000
      2      -3.6906      1.00000
      3      -2.5434      1.00000
      4      -2.5324      1.00000
      5      -0.7687      1.00000
      6       0.0858      1.00000
      7       2.1806      1.00825
      8       2.3996      1.01056
      9       5.2011     -0.00000
     10       5.5727     -0.00000
     11       8.1696      0.00000
     12       8.8196      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7103      1.00000
      2      -3.6906      1.00000
      3      -2.5434      1.00000
      4      -2.5324      1.00000
      5      -0.7687      1.00000
      6       0.0858      1.00000
      7       2.1806      1.00825
      8       2.3996      1.01056
      9       5.2011     -0.00000
     10       5.5727     -0.00000
     11       8.1696      0.00000
     12       8.8196      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7103      1.00000
      2      -3.6906      1.00000
      3      -2.5434      1.00000
      4      -2.5324      1.00000
      5      -0.7687      1.00000
      6       0.0858      1.00000
      7       2.1806      1.00825
      8       2.3996      1.01056
      9       5.2011     -0.00000
     10       5.5727     -0.00000
     11       8.1696      0.00000
     12       8.8196      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7286      1.00000
      2      -7.5686      1.00000
      3      -5.5171      1.00000
      4      -2.9238      1.00000
      5       0.4503      1.00000
      6       3.8125     -0.00000
      7       5.8074     -0.00000
      8       6.2834     -0.00000
      9       6.8438     -0.00000
     10       7.1430     -0.00000
     11       7.2488     -0.00000
     12       8.6480      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7286      1.00000
      2      -7.5686      1.00000
      3      -5.5171      1.00000
      4      -2.9238      1.00000
      5       0.4503      1.00000
      6       3.8125     -0.00000
      7       5.8074     -0.00000
      8       6.2834     -0.00000
      9       6.8438     -0.00000
     10       7.1430     -0.00000
     11       7.2488     -0.00000
     12       8.6480      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7286      1.00000
      2      -7.5686      1.00000
      3      -5.5171      1.00000
      4      -2.9238      1.00000
      5       0.4503      1.00000
      6       3.8125     -0.00000
      7       5.8074     -0.00000
      8       6.2834     -0.00000
      9       6.8438     -0.00000
     10       7.1430     -0.00000
     11       7.2488     -0.00000
     12       8.6480      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3658      1.00000
      2      -4.1969      1.00000
      3      -2.1308      1.00000
      4      -0.4365      1.00000
      5       0.2798      1.00000
      6       1.1805      1.00000
      7       2.9849     -0.00720
      8       3.7735     -0.00000
      9       4.5360     -0.00000
     10       5.3122     -0.00000
     11       6.0518     -0.00000
     12       7.2606     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3658      1.00000
      2      -4.1969      1.00000
      3      -2.1308      1.00000
      4      -0.4365      1.00000
      5       0.2798      1.00000
      6       1.1805      1.00000
      7       2.9849     -0.00720
      8       3.7735     -0.00000
      9       4.5360     -0.00000
     10       5.3122     -0.00000
     11       6.0518     -0.00000
     12       7.2606     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3658      1.00000
      2      -4.1969      1.00000
      3      -2.1308      1.00000
      4      -0.4365      1.00000
      5       0.2798      1.00000
      6       1.1805      1.00000
      7       2.9849     -0.00720
      8       3.7735     -0.00000
      9       4.5360     -0.00000
     10       5.3122     -0.00000
     11       6.0518     -0.00000
     12       7.2606     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3658      1.00000
      2      -4.1969      1.00000
      3      -2.1308      1.00000
      4      -0.4365      1.00000
      5       0.2798      1.00000
      6       1.1805      1.00000
      7       2.9849     -0.00720
      8       3.7735     -0.00000
      9       4.5360     -0.00000
     10       5.3122     -0.00000
     11       6.0518     -0.00000
     12       7.2606     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3658      1.00000
      2      -4.1969      1.00000
      3      -2.1308      1.00000
      4      -0.4365      1.00000
      5       0.2798      1.00000
      6       1.1805      1.00000
      7       2.9849     -0.00720
      8       3.7735     -0.00000
      9       4.5360     -0.00000
     10       5.3122     -0.00000
     11       6.0518     -0.00000
     12       7.2606     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3658      1.00000
      2      -4.1969      1.00000
      3      -2.1308      1.00000
      4      -0.4365      1.00000
      5       0.2798      1.00000
      6       1.1805      1.00000
      7       2.9849     -0.00720
      8       3.7735     -0.00000
      9       4.5360     -0.00000
     10       5.3122     -0.00000
     11       6.0518     -0.00000
     12       7.2606     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1827      1.00000
      2      -1.1313      1.00000
      3      -1.1297      1.00000
      4      -0.1143      1.00000
      5      -0.1082      1.00000
      6      -0.0251      1.00000
      7       1.6952      1.00000
      8       1.7154      1.00000
      9       3.1815     -0.00009
     10       4.7530     -0.00000
     11       4.9908     -0.00000
     12       5.0020     -0.00000
 Fermi energy:         2.5786095457

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1448      1.00000
      2      -9.9828      1.00000
      3      -7.9484      1.00000
      4      -5.2768      1.00000
      5      -1.8757      1.00000
      6       2.0939      1.00162
      7       4.5199     -0.00000
      8       6.5322     -0.00000
      9       6.7242     -0.00000
     10      10.7935      0.00000
     11      10.9036      0.00000
     12      15.7354      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3115      1.00000
      2      -9.1476      1.00000
      3      -7.1055      1.00000
      4      -4.4286      1.00000
      5      -1.0483      1.00000
      6       2.8594     -0.03163
      7       5.2111     -0.00000
      8       7.1953     -0.00000
      9       7.3653     -0.00000
     10       9.2671      0.00000
     11      10.0674      0.00000
     12      11.3952      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3115      1.00000
      2      -9.1476      1.00000
      3      -7.1055      1.00000
      4      -4.4286      1.00000
      5      -1.0483      1.00000
      6       2.8594     -0.03163
      7       5.2111     -0.00000
      8       7.1953     -0.00000
      9       7.3653     -0.00000
     10       9.2671      0.00000
     11      10.0674      0.00000
     12      11.3952      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3115      1.00000
      2      -9.1476      1.00000
      3      -7.1055      1.00000
      4      -4.4286      1.00000
      5      -1.0483      1.00000
      6       2.8594     -0.03163
      7       5.2111     -0.00000
      8       7.1953     -0.00000
      9       7.3653     -0.00000
     10       9.2671      0.00000
     11      10.0674      0.00000
     12      11.3952      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8074      1.00000
      2      -6.6337      1.00000
      3      -4.5650      1.00000
      4      -1.9080      1.00000
      5       1.2637      1.00000
      6       2.3114      1.03380
      7       3.4798     -0.00000
      8       5.2019     -0.00000
      9       5.4335     -0.00000
     10       7.3506     -0.00000
     11       7.7839     -0.00000
     12       9.2752      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8074      1.00000
      2      -6.6337      1.00000
      3      -4.5650      1.00000
      4      -1.9080      1.00000
      5       1.2637      1.00000
      6       2.3114      1.03380
      7       3.4798     -0.00000
      8       5.2019     -0.00000
      9       5.4335     -0.00000
     10       7.3506     -0.00000
     11       7.7839     -0.00000
     12       9.2752      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8074      1.00000
      2      -6.6337      1.00000
      3      -4.5650      1.00000
      4      -1.9080      1.00000
      5       1.2637      1.00000
      6       2.3114      1.03380
      7       3.4798     -0.00000
      8       5.2019     -0.00000
      9       5.4335     -0.00000
     10       7.3506     -0.00000
     11       7.7839     -0.00000
     12       9.2752      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6499      1.00000
      2      -3.6043      1.00000
      3      -2.4789      1.00000
      4      -2.4366      1.00000
      5      -0.6902      1.00000
      6       0.1572      1.00000
      7       2.2815      1.02829
      8       2.6435      0.24106
      9       5.2870     -0.00000
     10       5.6744     -0.00000
     11       8.3548      0.00000
     12       9.0126      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6499      1.00000
      2      -3.6043      1.00000
      3      -2.4789      1.00000
      4      -2.4366      1.00000
      5      -0.6902      1.00000
      6       0.1572      1.00000
      7       2.2815      1.02829
      8       2.6435      0.24106
      9       5.2870     -0.00000
     10       5.6744     -0.00000
     11       8.3548      0.00000
     12       9.0126      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6499      1.00000
      2      -3.6043      1.00000
      3      -2.4789      1.00000
      4      -2.4366      1.00000
      5      -0.6902      1.00000
      6       0.1572      1.00000
      7       2.2815      1.02829
      8       2.6435      0.24106
      9       5.2870     -0.00000
     10       5.6744     -0.00000
     11       8.3548      0.00000
     12       9.0126      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6421      1.00000
      2      -7.4736      1.00000
      3      -5.4127      1.00000
      4      -2.7377      1.00000
      5       0.5939      1.00000
      6       4.2079     -0.00000
      7       5.8752     -0.00000
      8       6.3450     -0.00000
      9       6.8826     -0.00000
     10       7.1967     -0.00000
     11       7.3128     -0.00000
     12       8.6702      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6421      1.00000
      2      -7.4736      1.00000
      3      -5.4127      1.00000
      4      -2.7377      1.00000
      5       0.5939      1.00000
      6       4.2079     -0.00000
      7       5.8752     -0.00000
      8       6.3450     -0.00000
      9       6.8826     -0.00000
     10       7.1967     -0.00000
     11       7.3128     -0.00000
     12       8.6702      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6421      1.00000
      2      -7.4736      1.00000
      3      -5.4127      1.00000
      4      -2.7377      1.00000
      5       0.5939      1.00000
      6       4.2079     -0.00000
      7       5.8752     -0.00000
      8       6.3450     -0.00000
      9       6.8826     -0.00000
     10       7.1967     -0.00000
     11       7.3128     -0.00000
     12       8.6702      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2886      1.00000
      2      -4.1146      1.00000
      3      -2.0447      1.00000
      4      -0.3526      1.00000
      5       0.3635      1.00000
      6       1.2979      1.00000
      7       3.0504     -0.00212
      8       3.8573     -0.00000
      9       4.6359     -0.00000
     10       5.3956     -0.00000
     11       6.1528     -0.00000
     12       7.4628     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2886      1.00000
      2      -4.1146      1.00000
      3      -2.0447      1.00000
      4      -0.3526      1.00000
      5       0.3635      1.00000
      6       1.2979      1.00000
      7       3.0504     -0.00212
      8       3.8573     -0.00000
      9       4.6359     -0.00000
     10       5.3956     -0.00000
     11       6.1528     -0.00000
     12       7.4628     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2886      1.00000
      2      -4.1146      1.00000
      3      -2.0447      1.00000
      4      -0.3526      1.00000
      5       0.3635      1.00000
      6       1.2979      1.00000
      7       3.0504     -0.00212
      8       3.8573     -0.00000
      9       4.6359     -0.00000
     10       5.3956     -0.00000
     11       6.1528     -0.00000
     12       7.4628     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2886      1.00000
      2      -4.1146      1.00000
      3      -2.0447      1.00000
      4      -0.3526      1.00000
      5       0.3635      1.00000
      6       1.2979      1.00000
      7       3.0504     -0.00212
      8       3.8573     -0.00000
      9       4.6359     -0.00000
     10       5.3956     -0.00000
     11       6.1528     -0.00000
     12       7.4628     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2886      1.00000
      2      -4.1146      1.00000
      3      -2.0447      1.00000
      4      -0.3526      1.00000
      5       0.3635      1.00000
      6       1.2979      1.00000
      7       3.0504     -0.00212
      8       3.8573     -0.00000
      9       4.6359     -0.00000
     10       5.3956     -0.00000
     11       6.1528     -0.00000
     12       7.4628     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2886      1.00000
      2      -4.1146      1.00000
      3      -2.0447      1.00000
      4      -0.3526      1.00000
      5       0.3635      1.00000
      6       1.2979      1.00000
      7       3.0504     -0.00212
      8       3.8573     -0.00000
      9       4.6359     -0.00000
     10       5.3956     -0.00000
     11       6.1528     -0.00000
     12       7.4628     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1373      1.00000
      2      -1.0495      1.00000
      3      -1.0486      1.00000
      4      -0.0295      1.00000
      5      -0.0235      1.00000
      6       0.0165      1.00000
      7       1.7460      1.00000
      8       1.7647      1.00000
      9       3.2599     -0.00001
     10       4.8536     -0.00000
     11       5.1230     -0.00000
     12       5.1353     -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
  8.088  13.808  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000
 13.808  23.566  -0.000  -0.003  -0.000  -0.000  -0.008  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879   0.000  -0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.774  -0.000   0.000
 -0.005  -0.008  -0.000   5.470   0.000  -0.000  15.781   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.087  13.806   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.806  23.563   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.878   0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003   0.000   1.879   0.000  -0.000   5.469   0.000
  0.000   0.000   0.000   0.000   1.878   0.000   0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.772  -0.000   0.000
 -0.005  -0.009  -0.000   5.469   0.000  -0.000  15.779   0.000
  0.000   0.000   0.000   0.000   5.467   0.000   0.000  15.772
 total augmentation occupancy for first ion, spin component:           1
115.883 -61.891  -0.000  -0.289  -0.000   0.000   0.011   0.000
-61.891  33.056   0.000   0.145   0.000  -0.000  -0.005  -0.000
 -0.000   0.000   2.066   0.000  -0.000  -0.320  -0.000   0.000
 -0.289   0.145   0.000   1.656  -0.000  -0.000  -0.254   0.000
 -0.000   0.000  -0.000  -0.000   2.066   0.000   0.000  -0.320
  0.000  -0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
  0.011  -0.005  -0.000  -0.254   0.000   0.000   0.039  -0.000
  0.000  -0.000   0.000   0.000  -0.320  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.049   0.020  -0.000   0.139   0.000   0.000  -0.021  -0.000
  0.020  -0.008   0.000  -0.074  -0.000  -0.000   0.011   0.000
 -0.000   0.000   0.017  -0.000   0.000  -0.003   0.000  -0.000
  0.139  -0.074  -0.000   0.166  -0.000   0.000  -0.024   0.000
  0.000  -0.000   0.000  -0.000   0.017  -0.000   0.000  -0.003
  0.000  -0.000  -0.003   0.000  -0.000   0.000  -0.000   0.000
 -0.021   0.011   0.000  -0.024   0.000  -0.000   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.003   0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.9521: real time     18.0774
    FORNL :  cpu time      0.3039: real time      0.3082
    FORCOR:  cpu time      1.8772: real time      1.8877
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.246E-06 -.653E-06 0.152E+03   0.378E-13 0.272E-13 -.151E+03   0.430E-06 0.634E-06 -.803E+00
   -.814E-06 0.135E-05 0.486E+02   -.113E-12 -.668E-13 -.497E+02   0.992E-06 -.143E-05 0.107E+01
   -.297E-06 0.153E-05 -.488E+02   0.118E-12 0.679E-13 0.499E+02   0.328E-06 -.171E-05 -.104E+01
   0.376E-06 -.278E-06 -.152E+03   -.429E-13 -.235E-13 0.151E+03   -.216E-06 0.253E-06 0.775E+00
 -----------------------------------------------------------------------------------------------
   -.220E-05 0.141E-05 -.291E-01   0.721E-15 0.484E-14 0.000E+00   0.153E-05 -.225E-05 0.202E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000     -0.012481
      1.42873      0.82488      2.36254        -0.000001     -0.000000     -0.000613
      2.85746      1.64976      4.77876         0.000001      0.000000      0.002467
      0.00000      0.00000      7.14757        -0.000000     -0.000000      0.010627
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001     -0.028898


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08985404 eV

  energy  without entropy=      -11.09801542  energy(sigma->0) =      -11.09257450
 
 d Force = 0.1347988E-05[ 0.111E-05, 0.158E-05]  d Energy = 0.5751644E-06 0.773E-06
 d Force = 0.1523722E-01[ 0.152E-01, 0.152E-01]  d Ewald  = 0.1523722E-01-0.597E-11


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8633: real time      1.8738


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.576E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0232
 eigenvalue spectrum of G is  0.0232


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0053: real time      0.0526
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0164: real time      0.0165
    POTLOK:  cpu time      1.8639: real time      1.8747
    EDDIAG:  cpu time     21.8821: real time     22.0555
    CHARGE:  cpu time      0.0889: real time      0.0898
 writing wavefunctions
     LOOP+:  cpu time    258.6333: real time    260.9076


--------------------------------------- Iteration     46(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6467: real time      0.6520
    SETDIJ:  cpu time      1.2324: real time      1.2378
    TRIAL :  cpu time     21.9042: real time     22.0796
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0892: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.8753: real time     24.0630

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1107290E-02  (-0.3493838E-02)
 number of electron      12.0000000 magnetization       0.2335438
 augmentation part       -0.0035464 magnetization       0.0002340

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.64257735
  -Hartree energ DENC   =      -482.12557374
  -exchange      EXHF   =        26.34145514
  -V(xc)+E(xc)   XCENC  =       -66.96098000
  PAW double counting   =     83210.75564908   -83129.98723721
  entropy T*S    EENTRO =         0.00816617
  eigenvalues    EBANDS =       -34.67223160
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08874044 eV

  energy without entropy =      -11.09690662  energy(sigma->0) =      -11.09146250
  exchange ACFDT corr.  =         0.00334444  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6488
    SETDIJ:  cpu time      1.2210: real time      1.2263
    TRIAL :  cpu time     21.8696: real time     22.0431
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.8248: real time     24.0098

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7618550E-03  (-0.9699613E-04)
 number of electron      12.0000000 magnetization       0.2335377
 augmentation part       -0.0035464 magnetization       0.0002338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.64257735
  -Hartree energ DENC   =      -482.10833465
  -exchange      EXHF   =        26.34136432
  -V(xc)+E(xc)   XCENC  =       -66.96101582
  PAW double counting   =     83210.67428385   -83129.90587516
  entropy T*S    EENTRO =         0.00816645
  eigenvalues    EBANDS =       -34.69010152
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08950230 eV

  energy without entropy =      -11.09766875  energy(sigma->0) =      -11.09222445
  exchange ACFDT corr.  =         0.00334404  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6449: real time      0.6498
    SETDIJ:  cpu time      1.2294: real time      1.2349
    TRIAL :  cpu time     21.8927: real time     22.0672
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0882: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     23.8567: real time     24.0429

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8941544E-04  (-0.8924289E-03)
 number of electron      12.0000000 magnetization       0.2335338
 augmentation part       -0.0035466 magnetization       0.0002336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.64257735
  -Hartree energ DENC   =      -482.09478451
  -exchange      EXHF   =        26.34126955
  -V(xc)+E(xc)   XCENC  =       -66.96104987
  PAW double counting   =     83210.51204951   -83129.74363685
  entropy T*S    EENTRO =         0.00816737
  eigenvalues    EBANDS =       -34.70361649
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08959172 eV

  energy without entropy =      -11.09775909  energy(sigma->0) =      -11.09231417
  exchange ACFDT corr.  =         0.00334389  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6443: real time      0.6492
    SETDIJ:  cpu time      1.2314: real time      1.2370
    TRIAL :  cpu time     21.9102: real time     22.0846
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0892: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.8765: real time     24.0623

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1626792E-03  (-0.5059943E-04)
 number of electron      12.0000000 magnetization       0.2335387
 augmentation part       -0.0035468 magnetization       0.0002335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.64257735
  -Hartree energ DENC   =      -482.09243473
  -exchange      EXHF   =        26.34121890
  -V(xc)+E(xc)   XCENC  =       -66.96106763
  PAW double counting   =     83210.39751251   -83129.62909426
  entropy T*S    EENTRO =         0.00816678
  eigenvalues    EBANDS =       -34.70606705
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08975439 eV

  energy without entropy =      -11.09792117  energy(sigma->0) =      -11.09247665
  exchange ACFDT corr.  =         0.00334414  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6491
    SETDIJ:  cpu time      1.2288: real time      1.2341
    TRIAL :  cpu time     21.8798: real time     22.0562
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0890: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.8425: real time     24.0307

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4460436E-04  (-0.2265572E-03)
 number of electron      12.0000000 magnetization       0.2335451
 augmentation part       -0.0035469 magnetization       0.0002334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.64257735
  -Hartree energ DENC   =      -482.09683150
  -exchange      EXHF   =        26.34122608
  -V(xc)+E(xc)   XCENC  =       -66.96106645
  PAW double counting   =     83210.56040249   -83129.79199360
  entropy T*S    EENTRO =         0.00816585
  eigenvalues    EBANDS =       -34.70171331
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08979900 eV

  energy without entropy =      -11.09796485  energy(sigma->0) =      -11.09252095
  exchange ACFDT corr.  =         0.00334401  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6445: real time      0.6498
    SETDIJ:  cpu time      1.2266: real time      1.2319
    TRIAL :  cpu time     21.8827: real time     22.0579
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0889: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     23.8443: real time     24.0311

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3364013E-04  (-0.1995437E-04)
 number of electron      12.0000000 magnetization       0.2335463
 augmentation part       -0.0035469 magnetization       0.0002334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.64257735
  -Hartree energ DENC   =      -482.10085523
  -exchange      EXHF   =        26.34124893
  -V(xc)+E(xc)   XCENC  =       -66.96106001
  PAW double counting   =     83210.83272072   -83130.06431884
  entropy T*S    EENTRO =         0.00816590
  eigenvalues    EBANDS =       -34.69774457
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08983264 eV

  energy without entropy =      -11.09799854  energy(sigma->0) =      -11.09255461
  exchange ACFDT corr.  =         0.00334379  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6488
    SETDIJ:  cpu time      1.2213: real time      1.2267
    TRIAL :  cpu time     21.8640: real time     22.0381
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0893: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.8197: real time     24.0053

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1696323E-04  (-0.5820843E-04)
 number of electron      12.0000000 magnetization       0.2335450
 augmentation part       -0.0035469 magnetization       0.0002334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.64257735
  -Hartree energ DENC   =      -482.10173163
  -exchange      EXHF   =        26.34126112
  -V(xc)+E(xc)   XCENC  =       -66.96105579
  PAW double counting   =     83211.10401633   -83130.33561528
  entropy T*S    EENTRO =         0.00816635
  eigenvalues    EBANDS =       -34.69690075
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08984960 eV

  energy without entropy =      -11.09801596  energy(sigma->0) =      -11.09257172
  exchange ACFDT corr.  =         0.00334384  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6449: real time      0.6498
    SETDIJ:  cpu time      1.2287: real time      1.2340
    TRIAL :  cpu time     21.8724: real time     22.0462
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.8073: real time     21.9806
    CHARGE:  cpu time      0.0886: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     45.6433: real time     46.0016

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7045921E-05  (-0.6641645E-05)
 number of electron      12.0000000 magnetization       0.2335453
 augmentation part       -0.0035467 magnetization       0.0002335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.64257735
  -Hartree energ DENC   =      -482.10055600
  -exchange      EXHF   =        26.34126385
  -V(xc)+E(xc)   XCENC  =       -66.96105486
  PAW double counting   =     83211.35583552   -83130.58742959
  entropy T*S    EENTRO =         0.00816642
  eigenvalues    EBANDS =       -34.69809106
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08985665 eV

  energy without entropy =      -11.09802307  energy(sigma->0) =      -11.09257879
  exchange ACFDT corr.  =         0.00334398  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.0855


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5981       2 -70.3347       3 -70.3180       4 -70.5632
 
 
 
 E-fermi :   2.5784     XC(G=0):  -4.8091     alpha+bet : -8.1680

 Fermi energy:         2.5784271407

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2394      1.00000
      2     -10.0903      1.00000
      3      -8.0784      1.00000
      4      -5.5082      1.00000
      5      -2.1109      1.00000
      6       1.4064      1.00000
      7       4.4092     -0.00000
      8       6.4623     -0.00000
      9       6.5848     -0.00000
     10      10.6889      0.00000
     11      10.8244      0.00000
     12      15.6895      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4030      1.00000
      2      -9.2503      1.00000
      3      -7.2257      1.00000
      4      -4.6431      1.00000
      5      -1.2498      1.00000
      6       2.2719      1.02618
      7       5.1213     -0.00000
      8       7.1395     -0.00000
      9       7.2473     -0.00000
     10       9.2148      0.00000
     11      10.0143      0.00000
     12      11.3156      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4030      1.00000
      2      -9.2503      1.00000
      3      -7.2257      1.00000
      4      -4.6431      1.00000
      5      -1.2498      1.00000
      6       2.2719      1.02618
      7       5.1213     -0.00000
      8       7.1395     -0.00000
      9       7.2473     -0.00000
     10       9.2148      0.00000
     11      10.0143      0.00000
     12      11.3156      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4030      1.00000
      2      -9.2503      1.00000
      3      -7.2257      1.00000
      4      -4.6431      1.00000
      5      -1.2498      1.00000
      6       2.2719      1.02618
      7       5.1213     -0.00000
      8       7.1395     -0.00000
      9       7.2473     -0.00000
     10       9.2148      0.00000
     11      10.0143      0.00000
     12      11.3156      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8913      1.00000
      2      -6.7255      1.00000
      3      -4.6647      1.00000
      4      -2.0898      1.00000
      5       1.1601      1.00000
      6       2.2092      1.01275
      7       3.4082     -0.00000
      8       4.8870     -0.00000
      9       5.3626     -0.00000
     10       7.3111     -0.00000
     11       7.6733     -0.00000
     12       9.2479      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8913      1.00000
      2      -6.7255      1.00000
      3      -4.6647      1.00000
      4      -2.0898      1.00000
      5       1.1601      1.00000
      6       2.2092      1.01275
      7       3.4082     -0.00000
      8       4.8870     -0.00000
      9       5.3626     -0.00000
     10       7.3111     -0.00000
     11       7.6733     -0.00000
     12       9.2480      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8913      1.00000
      2      -6.7255      1.00000
      3      -4.6647      1.00000
      4      -2.0898      1.00000
      5       1.1601      1.00000
      6       2.2092      1.01275
      7       3.4082     -0.00000
      8       4.8870     -0.00000
      9       5.3626     -0.00000
     10       7.3111     -0.00000
     11       7.6733     -0.00000
     12       9.2480      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7100      1.00000
      2      -3.6902      1.00000
      3      -2.5438      1.00000
      4      -2.5308      1.00000
      5      -0.7683      1.00000
      6       0.0861      1.00000
      7       2.1804      1.00826
      8       2.3994      1.01051
      9       5.2012     -0.00000
     10       5.5727     -0.00000
     11       8.1693      0.00000
     12       8.8195      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7100      1.00000
      2      -3.6902      1.00000
      3      -2.5438      1.00000
      4      -2.5308      1.00000
      5      -0.7683      1.00000
      6       0.0861      1.00000
      7       2.1804      1.00826
      8       2.3994      1.01051
      9       5.2012     -0.00000
     10       5.5727     -0.00000
     11       8.1693      0.00000
     12       8.8195      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7100      1.00000
      2      -3.6902      1.00000
      3      -2.5438      1.00000
      4      -2.5308      1.00000
      5      -0.7683      1.00000
      6       0.0861      1.00000
      7       2.1804      1.00826
      8       2.3994      1.01051
      9       5.2012     -0.00000
     10       5.5727     -0.00000
     11       8.1693      0.00000
     12       8.8195      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7283      1.00000
      2      -7.5680      1.00000
      3      -5.5167      1.00000
      4      -2.9240      1.00000
      5       0.4503      1.00000
      6       3.8124     -0.00000
      7       5.8076     -0.00000
      8       6.2837     -0.00000
      9       6.8437     -0.00000
     10       7.1430     -0.00000
     11       7.2499     -0.00000
     12       8.6478      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7283      1.00000
      2      -7.5680      1.00000
      3      -5.5167      1.00000
      4      -2.9240      1.00000
      5       0.4503      1.00000
      6       3.8124     -0.00000
      7       5.8076     -0.00000
      8       6.2837     -0.00000
      9       6.8437     -0.00000
     10       7.1430     -0.00000
     11       7.2499     -0.00000
     12       8.6478      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7283      1.00000
      2      -7.5680      1.00000
      3      -5.5167      1.00000
      4      -2.9240      1.00000
      5       0.4503      1.00000
      6       3.8124     -0.00000
      7       5.8076     -0.00000
      8       6.2837     -0.00000
      9       6.8437     -0.00000
     10       7.1430     -0.00000
     11       7.2499     -0.00000
     12       8.6478      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3654      1.00000
      2      -4.1963      1.00000
      3      -2.1304      1.00000
      4      -0.4362      1.00000
      5       0.2800      1.00000
      6       1.1808      1.00000
      7       2.9852     -0.00716
      8       3.7737     -0.00000
      9       4.5362     -0.00000
     10       5.3124     -0.00000
     11       6.0520     -0.00000
     12       7.2603     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3654      1.00000
      2      -4.1963      1.00000
      3      -2.1304      1.00000
      4      -0.4362      1.00000
      5       0.2800      1.00000
      6       1.1808      1.00000
      7       2.9852     -0.00716
      8       3.7737     -0.00000
      9       4.5362     -0.00000
     10       5.3124     -0.00000
     11       6.0520     -0.00000
     12       7.2603     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3654      1.00000
      2      -4.1963      1.00000
      3      -2.1304      1.00000
      4      -0.4362      1.00000
      5       0.2800      1.00000
      6       1.1808      1.00000
      7       2.9852     -0.00716
      8       3.7737     -0.00000
      9       4.5362     -0.00000
     10       5.3124     -0.00000
     11       6.0520     -0.00000
     12       7.2603     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3654      1.00000
      2      -4.1963      1.00000
      3      -2.1304      1.00000
      4      -0.4362      1.00000
      5       0.2800      1.00000
      6       1.1808      1.00000
      7       2.9852     -0.00716
      8       3.7737     -0.00000
      9       4.5362     -0.00000
     10       5.3124     -0.00000
     11       6.0520     -0.00000
     12       7.2603     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3654      1.00000
      2      -4.1963      1.00000
      3      -2.1304      1.00000
      4      -0.4362      1.00000
      5       0.2800      1.00000
      6       1.1808      1.00000
      7       2.9852     -0.00716
      8       3.7737     -0.00000
      9       4.5362     -0.00000
     10       5.3124     -0.00000
     11       6.0520     -0.00000
     12       7.2603     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3654      1.00000
      2      -4.1963      1.00000
      3      -2.1304      1.00000
      4      -0.4362      1.00000
      5       0.2800      1.00000
      6       1.1808      1.00000
      7       2.9852     -0.00716
      8       3.7737     -0.00000
      9       4.5362     -0.00000
     10       5.3124     -0.00000
     11       6.0520     -0.00000
     12       7.2603     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1824      1.00000
      2      -1.1302      1.00000
      3      -1.1302      1.00000
      4      -0.1188      1.00000
      5      -0.1024      1.00000
      6      -0.0244      1.00000
      7       1.6984      1.00000
      8       1.7130      1.00000
      9       3.1819     -0.00009
     10       4.7527     -0.00000
     11       4.9946     -0.00000
     12       4.9980     -0.00000
 Fermi energy:         2.5784271407

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1444      1.00000
      2      -9.9821      1.00000
      3      -7.9481      1.00000
      4      -5.2770      1.00000
      5      -1.8756      1.00000
      6       2.0936      1.00161
      7       4.5196     -0.00000
      8       6.5320     -0.00000
      9       6.7239     -0.00000
     10      10.7932      0.00000
     11      10.9036      0.00000
     12      15.7337      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3111      1.00000
      2      -9.1470      1.00000
      3      -7.1052      1.00000
      4      -4.4287      1.00000
      5      -1.0482      1.00000
      6       2.8591     -0.03164
      7       5.2108     -0.00000
      8       7.1952     -0.00000
      9       7.3650     -0.00000
     10       9.2674      0.00000
     11      10.0680      0.00000
     12      11.3950      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3111      1.00000
      2      -9.1470      1.00000
      3      -7.1052      1.00000
      4      -4.4287      1.00000
      5      -1.0482      1.00000
      6       2.8591     -0.03164
      7       5.2108     -0.00000
      8       7.1952     -0.00000
      9       7.3650     -0.00000
     10       9.2674      0.00000
     11      10.0680      0.00000
     12      11.3950      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3111      1.00000
      2      -9.1470      1.00000
      3      -7.1052      1.00000
      4      -4.4287      1.00000
      5      -1.0482      1.00000
      6       2.8591     -0.03164
      7       5.2108     -0.00000
      8       7.1952     -0.00000
      9       7.3650     -0.00000
     10       9.2674      0.00000
     11      10.0680      0.00000
     12      11.3950      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8071      1.00000
      2      -6.6331      1.00000
      3      -4.5646      1.00000
      4      -1.9082      1.00000
      5       1.2639      1.00000
      6       2.3116      1.03389
      7       3.4803     -0.00000
      8       5.2018     -0.00000
      9       5.4338     -0.00000
     10       7.3503     -0.00000
     11       7.7837     -0.00000
     12       9.2750      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8071      1.00000
      2      -6.6331      1.00000
      3      -4.5646      1.00000
      4      -1.9082      1.00000
      5       1.2639      1.00000
      6       2.3116      1.03389
      7       3.4803     -0.00000
      8       5.2018     -0.00000
      9       5.4338     -0.00000
     10       7.3503     -0.00000
     11       7.7837     -0.00000
     12       9.2750      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8071      1.00000
      2      -6.6331      1.00000
      3      -4.5646      1.00000
      4      -1.9082      1.00000
      5       1.2639      1.00000
      6       2.3116      1.03389
      7       3.4803     -0.00000
      8       5.2018     -0.00000
      9       5.4338     -0.00000
     10       7.3503     -0.00000
     11       7.7837     -0.00000
     12       9.2750      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6496      1.00000
      2      -3.6039      1.00000
      3      -2.4783      1.00000
      4      -2.4358      1.00000
      5      -0.6897      1.00000
      6       0.1575      1.00000
      7       2.2814      1.02831
      8       2.6434      0.24047
      9       5.2871     -0.00000
     10       5.6744     -0.00000
     11       8.3546      0.00000
     12       9.0126      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6496      1.00000
      2      -3.6039      1.00000
      3      -2.4783      1.00000
      4      -2.4358      1.00000
      5      -0.6897      1.00000
      6       0.1575      1.00000
      7       2.2814      1.02831
      8       2.6434      0.24047
      9       5.2871     -0.00000
     10       5.6744     -0.00000
     11       8.3546      0.00000
     12       9.0126      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6496      1.00000
      2      -3.6039      1.00000
      3      -2.4783      1.00000
      4      -2.4358      1.00000
      5      -0.6897      1.00000
      6       0.1575      1.00000
      7       2.2814      1.02831
      8       2.6434      0.24047
      9       5.2871     -0.00000
     10       5.6744     -0.00000
     11       8.3546      0.00000
     12       9.0126      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6418      1.00000
      2      -7.4729      1.00000
      3      -5.4123      1.00000
      4      -2.7378      1.00000
      5       0.5940      1.00000
      6       4.2078     -0.00000
      7       5.8754     -0.00000
      8       6.3453     -0.00000
      9       6.8825     -0.00000
     10       7.1969     -0.00000
     11       7.3138     -0.00000
     12       8.6700      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6418      1.00000
      2      -7.4729      1.00000
      3      -5.4123      1.00000
      4      -2.7378      1.00000
      5       0.5940      1.00000
      6       4.2078     -0.00000
      7       5.8754     -0.00000
      8       6.3453     -0.00000
      9       6.8825     -0.00000
     10       7.1969     -0.00000
     11       7.3138     -0.00000
     12       8.6700      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6418      1.00000
      2      -7.4729      1.00000
      3      -5.4123      1.00000
      4      -2.7378      1.00000
      5       0.5940      1.00000
      6       4.2078     -0.00000
      7       5.8754     -0.00000
      8       6.3453     -0.00000
      9       6.8825     -0.00000
     10       7.1969     -0.00000
     11       7.3138     -0.00000
     12       8.6700      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2883      1.00000
      2      -4.1139      1.00000
      3      -2.0443      1.00000
      4      -0.3523      1.00000
      5       0.3638      1.00000
      6       1.2982      1.00000
      7       3.0508     -0.00210
      8       3.8575     -0.00000
      9       4.6361     -0.00000
     10       5.3958     -0.00000
     11       6.1530     -0.00000
     12       7.4626     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2883      1.00000
      2      -4.1139      1.00000
      3      -2.0443      1.00000
      4      -0.3523      1.00000
      5       0.3638      1.00000
      6       1.2982      1.00000
      7       3.0508     -0.00210
      8       3.8575     -0.00000
      9       4.6361     -0.00000
     10       5.3958     -0.00000
     11       6.1530     -0.00000
     12       7.4626     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2883      1.00000
      2      -4.1139      1.00000
      3      -2.0443      1.00000
      4      -0.3523      1.00000
      5       0.3638      1.00000
      6       1.2982      1.00000
      7       3.0508     -0.00210
      8       3.8575     -0.00000
      9       4.6361     -0.00000
     10       5.3958     -0.00000
     11       6.1530     -0.00000
     12       7.4626     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2883      1.00000
      2      -4.1139      1.00000
      3      -2.0443      1.00000
      4      -0.3523      1.00000
      5       0.3638      1.00000
      6       1.2982      1.00000
      7       3.0508     -0.00210
      8       3.8575     -0.00000
      9       4.6361     -0.00000
     10       5.3958     -0.00000
     11       6.1530     -0.00000
     12       7.4626     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2883      1.00000
      2      -4.1139      1.00000
      3      -2.0443      1.00000
      4      -0.3523      1.00000
      5       0.3638      1.00000
      6       1.2982      1.00000
      7       3.0508     -0.00210
      8       3.8575     -0.00000
      9       4.6361     -0.00000
     10       5.3958     -0.00000
     11       6.1530     -0.00000
     12       7.4626     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2883      1.00000
      2      -4.1139      1.00000
      3      -2.0443      1.00000
      4      -0.3523      1.00000
      5       0.3638      1.00000
      6       1.2982      1.00000
      7       3.0508     -0.00210
      8       3.8575     -0.00000
      9       4.6361     -0.00000
     10       5.3958     -0.00000
     11       6.1530     -0.00000
     12       7.4626     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1370      1.00000
      2      -1.0488      1.00000
      3      -1.0486      1.00000
      4      -0.0332      1.00000
      5      -0.0186      1.00000
      6       0.0172      1.00000
      7       1.7484      1.00000
      8       1.7631      1.00000
      9       3.2603     -0.00001
     10       4.8533     -0.00000
     11       5.1284     -0.00000
     12       5.1297     -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
  8.089  13.810   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.810  23.570   0.000  -0.003  -0.000   0.000  -0.008  -0.000
  0.000   0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879   0.000  -0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.775  -0.000   0.000
 -0.005  -0.008  -0.000   5.470   0.000  -0.000  15.782   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.088  13.808   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.808  23.567   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.773  -0.000   0.000
 -0.005  -0.009  -0.000   5.469  -0.000  -0.000  15.780  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.773
 total augmentation occupancy for first ion, spin component:           1
115.875 -61.887  -0.000  -0.288  -0.000   0.000   0.011   0.000
-61.887  33.054   0.000   0.145   0.000  -0.000  -0.005  -0.000
 -0.000   0.000   2.065   0.000  -0.000  -0.320  -0.000   0.000
 -0.288   0.145   0.000   1.655  -0.000  -0.000  -0.254   0.000
 -0.000   0.000  -0.000  -0.000   2.065   0.000   0.000  -0.320
  0.000  -0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
  0.011  -0.005  -0.000  -0.254   0.000   0.000   0.039  -0.000
  0.000  -0.000   0.000   0.000  -0.320  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.049   0.020  -0.000   0.139   0.000   0.000  -0.021  -0.000
  0.020  -0.008   0.000  -0.074  -0.000  -0.000   0.011   0.000
 -0.000   0.000   0.017  -0.000   0.000  -0.003   0.000  -0.000
  0.139  -0.074  -0.000   0.166  -0.000   0.000  -0.024   0.000
  0.000  -0.000   0.000  -0.000   0.017  -0.000   0.000  -0.003
  0.000  -0.000  -0.003   0.000  -0.000   0.000  -0.000   0.000
 -0.021   0.011   0.000  -0.024   0.000  -0.000   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.003   0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.9320: real time     18.0586
    FORNL :  cpu time      0.3049: real time      0.3089
    FORCOR:  cpu time      1.8675: real time      1.8778
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.127E-06 -.855E-06 0.152E+03   0.436E-13 0.302E-13 -.151E+03   0.271E-06 0.808E-06 -.804E+00
   -.218E-06 0.468E-06 0.487E+02   -.120E-12 -.733E-13 -.497E+02   0.296E-06 -.421E-06 0.107E+01
   0.209E-06 0.704E-06 -.488E+02   0.123E-12 0.776E-13 0.499E+02   -.281E-06 -.786E-06 -.104E+01
   0.548E-06 -.384E-06 -.152E+03   -.457E-13 -.296E-13 0.151E+03   -.449E-06 0.261E-06 0.774E+00
 -----------------------------------------------------------------------------------------------
   -.604E-06 -.644E-06 0.351E-01   0.721E-15 0.484E-14 0.000E+00   -.163E-06 -.137E-06 -.569E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.024686
      1.42873      0.82488      2.36264        -0.000001     -0.000000      0.012255
      2.85746      1.64976      4.77900         0.000000      0.000000      0.015367
      0.00000      0.00000      7.14792         0.000000      0.000000     -0.002936
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.029201


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08985665 eV

  energy  without entropy=      -11.09802307  energy(sigma->0) =      -11.09257879
 
 d Force = 0.4069712E-05[ 0.386E-05, 0.428E-05]  d Energy = 0.2607107E-05 0.146E-05
 d Force = 0.6028621E-01[ 0.603E-01, 0.603E-01]  d Ewald  = 0.6028621E-01-0.199E-11


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8717: real time      1.8824


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.191E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0168
 eigenvalue spectrum of G is  0.0168


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0053: real time      0.0489
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0163: real time      0.0164
    POTLOK:  cpu time      1.8626: real time      1.8735
    EDDIAG:  cpu time     21.8196: real time     21.9932
    CHARGE:  cpu time      0.0889: real time      0.0898
 writing wavefunctions
     LOOP+:  cpu time    258.5502: real time    260.7333


--------------------------------------- Iteration     47(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6441: real time      0.6490
    SETDIJ:  cpu time      1.2322: real time      1.2378
    TRIAL :  cpu time     21.8784: real time     22.0524
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.8466: real time     24.0328

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1300675E-02  (-0.4094108E-02)
 number of electron      12.0000000 magnetization       0.2335584
 augmentation part       -0.0035475 magnetization       0.0002336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.62702433
  -Hartree energ DENC   =      -482.09657877
  -exchange      EXHF   =        26.34124681
  -V(xc)+E(xc)   XCENC  =       -66.96106007
  PAW double counting   =     83211.33688141   -83130.56847864
  entropy T*S    EENTRO =         0.00816837
  eigenvalues    EBANDS =       -34.68518177
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08854893 eV

  energy without entropy =      -11.09671729  energy(sigma->0) =      -11.09127172
  exchange ACFDT corr.  =         0.00334398  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6485
    SETDIJ:  cpu time      1.2238: real time      1.2294
    TRIAL :  cpu time     21.9016: real time     22.0775
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0893: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.8594: real time     24.0470

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8946429E-03  (-0.1094786E-03)
 number of electron      12.0000000 magnetization       0.2335560
 augmentation part       -0.0035474 magnetization       0.0002336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.62702433
  -Hartree energ DENC   =      -482.08879358
  -exchange      EXHF   =        26.34118276
  -V(xc)+E(xc)   XCENC  =       -66.96107870
  PAW double counting   =     83211.12664971   -83130.35823312
  entropy T*S    EENTRO =         0.00816852
  eigenvalues    EBANDS =       -34.69379649
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08944357 eV

  energy without entropy =      -11.09761209  energy(sigma->0) =      -11.09216641
  exchange ACFDT corr.  =         0.00334541  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6443: real time      0.6490
    SETDIJ:  cpu time      1.2204: real time      1.2257
    TRIAL :  cpu time     21.8866: real time     22.0613
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.8417: real time     24.0274

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1010800E-03  (-0.1047945E-02)
 number of electron      12.0000000 magnetization       0.2335621
 augmentation part       -0.0035473 magnetization       0.0002337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.62702433
  -Hartree energ DENC   =      -482.08257904
  -exchange      EXHF   =        26.34115234
  -V(xc)+E(xc)   XCENC  =       -66.96109003
  PAW double counting   =     83211.27235781   -83130.50394204
  entropy T*S    EENTRO =         0.00816722
  eigenvalues    EBANDS =       -34.70006971
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08954465 eV

  energy without entropy =      -11.09771187  energy(sigma->0) =      -11.09226706
  exchange ACFDT corr.  =         0.00334536  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6490
    SETDIJ:  cpu time      1.2241: real time      1.2294
    TRIAL :  cpu time     21.8934: real time     22.0675
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0890: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.8517: real time     24.0372

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1945871E-03  (-0.5473587E-04)
 number of electron      12.0000000 magnetization       0.2335641
 augmentation part       -0.0035472 magnetization       0.0002337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.62702433
  -Hartree energ DENC   =      -482.08155250
  -exchange      EXHF   =        26.34114966
  -V(xc)+E(xc)   XCENC  =       -66.96109320
  PAW double counting   =     83211.62946204   -83130.86105136
  entropy T*S    EENTRO =         0.00816721
  eigenvalues    EBANDS =       -34.70127859
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08973924 eV

  energy without entropy =      -11.09790645  energy(sigma->0) =      -11.09246164
  exchange ACFDT corr.  =         0.00334495  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6489
    SETDIJ:  cpu time      1.2197: real time      1.2249
    TRIAL :  cpu time     21.9046: real time     22.0803
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0900: real time      0.0909
    --------------------------------------------
      LOOP:  cpu time     23.8592: real time     24.0464

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4857552E-04  (-0.2678863E-03)
 number of electron      12.0000000 magnetization       0.2335635
 augmentation part       -0.0035471 magnetization       0.0002337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.62702433
  -Hartree energ DENC   =      -482.08393173
  -exchange      EXHF   =        26.34115615
  -V(xc)+E(xc)   XCENC  =       -66.96109096
  PAW double counting   =     83211.90043306   -83131.13202059
  entropy T*S    EENTRO =         0.00816787
  eigenvalues    EBANDS =       -34.69895843
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08978781 eV

  energy without entropy =      -11.09795568  energy(sigma->0) =      -11.09251043
  exchange ACFDT corr.  =         0.00334501  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6442: real time      0.6492
    SETDIJ:  cpu time      1.2274: real time      1.2329
    TRIAL :  cpu time     21.8872: real time     22.0615
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0895: real time      0.0905
    --------------------------------------------
      LOOP:  cpu time     23.8497: real time     24.0355

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4117157E-04  (-0.2192113E-04)
 number of electron      12.0000000 magnetization       0.2335649
 augmentation part       -0.0035469 magnetization       0.0002338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.62702433
  -Hartree energ DENC   =      -482.08601476
  -exchange      EXHF   =        26.34115880
  -V(xc)+E(xc)   XCENC  =       -66.96108946
  PAW double counting   =     83212.12268237   -83131.35426639
  entropy T*S    EENTRO =         0.00816784
  eigenvalues    EBANDS =       -34.69692490
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08982898 eV

  energy without entropy =      -11.09799682  energy(sigma->0) =      -11.09255160
  exchange ACFDT corr.  =         0.00334530  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6491
    SETDIJ:  cpu time      1.2225: real time      1.2281
    TRIAL :  cpu time     21.8706: real time     22.0449
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0891: real time      0.0905
    --------------------------------------------
      LOOP:  cpu time     23.8275: real time     24.0140

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1877161E-04  (-0.6895703E-04)
 number of electron      12.0000000 magnetization       0.2335665
 augmentation part       -0.0035467 magnetization       0.0002338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.62702433
  -Hartree energ DENC   =      -482.08634765
  -exchange      EXHF   =        26.34116309
  -V(xc)+E(xc)   XCENC  =       -66.96108810
  PAW double counting   =     83212.40562206   -83131.63720677
  entropy T*S    EENTRO =         0.00816759
  eigenvalues    EBANDS =       -34.69661571
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08984776 eV

  energy without entropy =      -11.09801534  energy(sigma->0) =      -11.09257028
  exchange ACFDT corr.  =         0.00334533  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6444: real time      0.6498
    SETDIJ:  cpu time      1.2205: real time      1.2259
    TRIAL :  cpu time     21.9284: real time     22.1040
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.7547: real time     21.9271
    CHARGE:  cpu time      0.0893: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     45.6388: real time     45.9984

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8741990E-05  (-0.7388473E-05)
 number of electron      12.0000000 magnetization       0.2335662
 augmentation part       -0.0035466 magnetization       0.0002338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.62702433
  -Hartree energ DENC   =      -482.08555606
  -exchange      EXHF   =        26.34116365
  -V(xc)+E(xc)   XCENC  =       -66.96108820
  PAW double counting   =     83212.67461561   -83131.90620718
  entropy T*S    EENTRO =         0.00816773
  eigenvalues    EBANDS =       -34.69741048
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08985650 eV

  energy without entropy =      -11.09802423  energy(sigma->0) =      -11.09257907
  exchange ACFDT corr.  =         0.00334526  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.0911


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5552       2 -70.3146       3 -70.3381       4 -70.6060
 
 
 
 E-fermi :   2.5783     XC(G=0):  -4.8091     alpha+bet : -8.1680

 Fermi energy:         2.5783455375

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2390      1.00000
      2     -10.0904      1.00000
      3      -8.0785      1.00000
      4      -5.5082      1.00000
      5      -2.1109      1.00000
      6       1.4062      1.00000
      7       4.4092     -0.00000
      8       6.4623     -0.00000
      9       6.5848     -0.00000
     10      10.6889      0.00000
     11      10.8244      0.00000
     12      15.6902      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4027      1.00000
      2      -9.2504      1.00000
      3      -7.2257      1.00000
      4      -4.6431      1.00000
      5      -1.2498      1.00000
      6       2.2718      1.02617
      7       5.1213     -0.00000
      8       7.1394     -0.00000
      9       7.2473     -0.00000
     10       9.2153      0.00000
     11      10.0141      0.00000
     12      11.3156      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4027      1.00000
      2      -9.2504      1.00000
      3      -7.2257      1.00000
      4      -4.6431      1.00000
      5      -1.2498      1.00000
      6       2.2718      1.02617
      7       5.1213     -0.00000
      8       7.1394     -0.00000
      9       7.2473     -0.00000
     10       9.2153      0.00000
     11      10.0141      0.00000
     12      11.3156      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4027      1.00000
      2      -9.2504      1.00000
      3      -7.2257      1.00000
      4      -4.6431      1.00000
      5      -1.2498      1.00000
      6       2.2718      1.02617
      7       5.1213     -0.00000
      8       7.1394     -0.00000
      9       7.2473     -0.00000
     10       9.2153      0.00000
     11      10.0141      0.00000
     12      11.3156      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8910      1.00000
      2      -6.7257      1.00000
      3      -4.6648      1.00000
      4      -2.0898      1.00000
      5       1.1602      1.00000
      6       2.2096      1.01277
      7       3.4081     -0.00000
      8       4.8868     -0.00000
      9       5.3625     -0.00000
     10       7.3111     -0.00000
     11       7.6733     -0.00000
     12       9.2480      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8910      1.00000
      2      -6.7257      1.00000
      3      -4.6648      1.00000
      4      -2.0898      1.00000
      5       1.1602      1.00000
      6       2.2096      1.01277
      7       3.4081     -0.00000
      8       4.8868     -0.00000
      9       5.3625     -0.00000
     10       7.3111     -0.00000
     11       7.6733     -0.00000
     12       9.2480      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8910      1.00000
      2      -6.7257      1.00000
      3      -4.6648      1.00000
      4      -2.0898      1.00000
      5       1.1602      1.00000
      6       2.2096      1.01277
      7       3.4081     -0.00000
      8       4.8868     -0.00000
      9       5.3625     -0.00000
     10       7.3111     -0.00000
     11       7.6733     -0.00000
     12       9.2480      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7096      1.00000
      2      -3.6899      1.00000
      3      -2.5430      1.00000
      4      -2.5319      1.00000
      5      -0.7684      1.00000
      6       0.0861      1.00000
      7       2.1804      1.00826
      8       2.3994      1.01054
      9       5.2012     -0.00000
     10       5.5727     -0.00000
     11       8.1691      0.00000
     12       8.8194      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7096      1.00000
      2      -3.6899      1.00000
      3      -2.5430      1.00000
      4      -2.5319      1.00000
      5      -0.7684      1.00000
      6       0.0861      1.00000
      7       2.1804      1.00826
      8       2.3994      1.01054
      9       5.2012     -0.00000
     10       5.5727     -0.00000
     11       8.1691      0.00000
     12       8.8194      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7096      1.00000
      2      -3.6899      1.00000
      3      -2.5430      1.00000
      4      -2.5319      1.00000
      5      -0.7684      1.00000
      6       0.0861      1.00000
      7       2.1804      1.00826
      8       2.3994      1.01054
      9       5.2012     -0.00000
     10       5.5727     -0.00000
     11       8.1691      0.00000
     12       8.8194      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7279      1.00000
      2      -7.5681      1.00000
      3      -5.5168      1.00000
      4      -2.9240      1.00000
      5       0.4504      1.00000
      6       3.8122     -0.00000
      7       5.8078     -0.00000
      8       6.2840     -0.00000
      9       6.8437     -0.00000
     10       7.1435     -0.00000
     11       7.2491     -0.00000
     12       8.6476      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7279      1.00000
      2      -7.5681      1.00000
      3      -5.5168      1.00000
      4      -2.9240      1.00000
      5       0.4504      1.00000
      6       3.8122     -0.00000
      7       5.8078     -0.00000
      8       6.2840     -0.00000
      9       6.8437     -0.00000
     10       7.1435     -0.00000
     11       7.2491     -0.00000
     12       8.6476      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7279      1.00000
      2      -7.5681      1.00000
      3      -5.5168      1.00000
      4      -2.9240      1.00000
      5       0.4504      1.00000
      6       3.8122     -0.00000
      7       5.8078     -0.00000
      8       6.2840     -0.00000
      9       6.8437     -0.00000
     10       7.1435     -0.00000
     11       7.2491     -0.00000
     12       8.6476      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3651      1.00000
      2      -4.1964      1.00000
      3      -2.1305      1.00000
      4      -0.4358      1.00000
      5       0.2799      1.00000
      6       1.1808      1.00000
      7       2.9852     -0.00714
      8       3.7737     -0.00000
      9       4.5364     -0.00000
     10       5.3123     -0.00000
     11       6.0520     -0.00000
     12       7.2602     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3651      1.00000
      2      -4.1964      1.00000
      3      -2.1305      1.00000
      4      -0.4358      1.00000
      5       0.2799      1.00000
      6       1.1808      1.00000
      7       2.9852     -0.00714
      8       3.7737     -0.00000
      9       4.5364     -0.00000
     10       5.3123     -0.00000
     11       6.0520     -0.00000
     12       7.2602     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3651      1.00000
      2      -4.1964      1.00000
      3      -2.1305      1.00000
      4      -0.4358      1.00000
      5       0.2799      1.00000
      6       1.1808      1.00000
      7       2.9852     -0.00714
      8       3.7737     -0.00000
      9       4.5364     -0.00000
     10       5.3123     -0.00000
     11       6.0520     -0.00000
     12       7.2602     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3651      1.00000
      2      -4.1964      1.00000
      3      -2.1305      1.00000
      4      -0.4358      1.00000
      5       0.2799      1.00000
      6       1.1808      1.00000
      7       2.9852     -0.00714
      8       3.7737     -0.00000
      9       4.5364     -0.00000
     10       5.3123     -0.00000
     11       6.0520     -0.00000
     12       7.2602     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3651      1.00000
      2      -4.1964      1.00000
      3      -2.1305      1.00000
      4      -0.4358      1.00000
      5       0.2799      1.00000
      6       1.1808      1.00000
      7       2.9852     -0.00714
      8       3.7737     -0.00000
      9       4.5364     -0.00000
     10       5.3123     -0.00000
     11       6.0520     -0.00000
     12       7.2602     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3651      1.00000
      2      -4.1964      1.00000
      3      -2.1305      1.00000
      4      -0.4358      1.00000
      5       0.2799      1.00000
      6       1.1808      1.00000
      7       2.9852     -0.00714
      8       3.7737     -0.00000
      9       4.5364     -0.00000
     10       5.3123     -0.00000
     11       6.0520     -0.00000
     12       7.2602     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1820      1.00000
      2      -1.1307      1.00000
      3      -1.1290      1.00000
      4      -0.1147      1.00000
      5      -0.1068      1.00000
      6      -0.0246      1.00000
      7       1.6941      1.00000
      8       1.7171      1.00000
      9       3.1817     -0.00009
     10       4.7528     -0.00000
     11       4.9900     -0.00000
     12       5.0024     -0.00000
 Fermi energy:         2.5783455375

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1440      1.00000
      2      -9.9822      1.00000
      3      -7.9481      1.00000
      4      -5.2769      1.00000
      5      -1.8756      1.00000
      6       2.0935      1.00161
      7       4.5195     -0.00000
      8       6.5320     -0.00000
      9       6.7239     -0.00000
     10      10.7932      0.00000
     11      10.9035      0.00000
     12      15.7362      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3107      1.00000
      2      -9.1471      1.00000
      3      -7.1052      1.00000
      4      -4.4287      1.00000
      5      -1.0482      1.00000
      6       2.8590     -0.03165
      7       5.2108     -0.00000
      8       7.1952     -0.00000
      9       7.3650     -0.00000
     10       9.2678      0.00000
     11      10.0677      0.00000
     12      11.3950      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3107      1.00000
      2      -9.1471      1.00000
      3      -7.1052      1.00000
      4      -4.4287      1.00000
      5      -1.0482      1.00000
      6       2.8590     -0.03165
      7       5.2108     -0.00000
      8       7.1952     -0.00000
      9       7.3650     -0.00000
     10       9.2678      0.00000
     11      10.0677      0.00000
     12      11.3950      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3107      1.00000
      2      -9.1471      1.00000
      3      -7.1052      1.00000
      4      -4.4287      1.00000
      5      -1.0482      1.00000
      6       2.8590     -0.03165
      7       5.2108     -0.00000
      8       7.1952     -0.00000
      9       7.3650     -0.00000
     10       9.2678      0.00000
     11      10.0677      0.00000
     12      11.3950      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8067      1.00000
      2      -6.6332      1.00000
      3      -4.5647      1.00000
      4      -1.9081      1.00000
      5       1.2639      1.00000
      6       2.3120      1.03391
      7       3.4802     -0.00000
      8       5.2016     -0.00000
      9       5.4337     -0.00000
     10       7.3503     -0.00000
     11       7.7838     -0.00000
     12       9.2750      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8067      1.00000
      2      -6.6332      1.00000
      3      -4.5647      1.00000
      4      -1.9081      1.00000
      5       1.2639      1.00000
      6       2.3120      1.03391
      7       3.4802     -0.00000
      8       5.2016     -0.00000
      9       5.4337     -0.00000
     10       7.3503     -0.00000
     11       7.7838     -0.00000
     12       9.2750      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8067      1.00000
      2      -6.6332      1.00000
      3      -4.5647      1.00000
      4      -1.9081      1.00000
      5       1.2639      1.00000
      6       2.3120      1.03391
      7       3.4802     -0.00000
      8       5.2016     -0.00000
      9       5.4337     -0.00000
     10       7.3503     -0.00000
     11       7.7838     -0.00000
     12       9.2750      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6492      1.00000
      2      -3.6035      1.00000
      3      -2.4784      1.00000
      4      -2.4361      1.00000
      5      -0.6898      1.00000
      6       0.1574      1.00000
      7       2.2814      1.02832
      8       2.6434      0.24027
      9       5.2871     -0.00000
     10       5.6745     -0.00000
     11       8.3544      0.00000
     12       9.0125      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6492      1.00000
      2      -3.6035      1.00000
      3      -2.4784      1.00000
      4      -2.4361      1.00000
      5      -0.6898      1.00000
      6       0.1574      1.00000
      7       2.2814      1.02832
      8       2.6434      0.24028
      9       5.2871     -0.00000
     10       5.6745     -0.00000
     11       8.3544      0.00000
     12       9.0125      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6492      1.00000
      2      -3.6035      1.00000
      3      -2.4784      1.00000
      4      -2.4361      1.00000
      5      -0.6898      1.00000
      6       0.1574      1.00000
      7       2.2814      1.02832
      8       2.6434      0.24027
      9       5.2871     -0.00000
     10       5.6745     -0.00000
     11       8.3544      0.00000
     12       9.0125      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6414      1.00000
      2      -7.4730      1.00000
      3      -5.4124      1.00000
      4      -2.7378      1.00000
      5       0.5941      1.00000
      6       4.2077     -0.00000
      7       5.8757     -0.00000
      8       6.3456     -0.00000
      9       6.8826     -0.00000
     10       7.1972     -0.00000
     11       7.3131     -0.00000
     12       8.6698      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6414      1.00000
      2      -7.4730      1.00000
      3      -5.4124      1.00000
      4      -2.7378      1.00000
      5       0.5941      1.00000
      6       4.2077     -0.00000
      7       5.8757     -0.00000
      8       6.3456     -0.00000
      9       6.8826     -0.00000
     10       7.1972     -0.00000
     11       7.3131     -0.00000
     12       8.6698      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6414      1.00000
      2      -7.4730      1.00000
      3      -5.4124      1.00000
      4      -2.7378      1.00000
      5       0.5941      1.00000
      6       4.2077     -0.00000
      7       5.8757     -0.00000
      8       6.3456     -0.00000
      9       6.8826     -0.00000
     10       7.1972     -0.00000
     11       7.3131     -0.00000
     12       8.6698      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2879      1.00000
      2      -4.1140      1.00000
      3      -2.0444      1.00000
      4      -0.3519      1.00000
      5       0.3637      1.00000
      6       1.2982      1.00000
      7       3.0507     -0.00210
      8       3.8575     -0.00000
      9       4.6364     -0.00000
     10       5.3958     -0.00000
     11       6.1529     -0.00000
     12       7.4624     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2879      1.00000
      2      -4.1140      1.00000
      3      -2.0444      1.00000
      4      -0.3519      1.00000
      5       0.3637      1.00000
      6       1.2982      1.00000
      7       3.0507     -0.00210
      8       3.8575     -0.00000
      9       4.6364     -0.00000
     10       5.3958     -0.00000
     11       6.1529     -0.00000
     12       7.4624     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2879      1.00000
      2      -4.1140      1.00000
      3      -2.0444      1.00000
      4      -0.3519      1.00000
      5       0.3637      1.00000
      6       1.2982      1.00000
      7       3.0507     -0.00210
      8       3.8575     -0.00000
      9       4.6364     -0.00000
     10       5.3958     -0.00000
     11       6.1529     -0.00000
     12       7.4624     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2879      1.00000
      2      -4.1140      1.00000
      3      -2.0444      1.00000
      4      -0.3519      1.00000
      5       0.3637      1.00000
      6       1.2982      1.00000
      7       3.0507     -0.00210
      8       3.8575     -0.00000
      9       4.6364     -0.00000
     10       5.3958     -0.00000
     11       6.1529     -0.00000
     12       7.4624     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2879      1.00000
      2      -4.1140      1.00000
      3      -2.0444      1.00000
      4      -0.3519      1.00000
      5       0.3637      1.00000
      6       1.2982      1.00000
      7       3.0507     -0.00210
      8       3.8575     -0.00000
      9       4.6364     -0.00000
     10       5.3958     -0.00000
     11       6.1529     -0.00000
     12       7.4624     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2879      1.00000
      2      -4.1140      1.00000
      3      -2.0444      1.00000
      4      -0.3519      1.00000
      5       0.3637      1.00000
      6       1.2982      1.00000
      7       3.0507     -0.00210
      8       3.8575     -0.00000
      9       4.6364     -0.00000
     10       5.3958     -0.00000
     11       6.1529     -0.00000
     12       7.4624     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1366      1.00000
      2      -1.0488      1.00000
      3      -1.0478      1.00000
      4      -0.0298      1.00000
      5      -0.0221      1.00000
      6       0.0170      1.00000
      7       1.7450      1.00000
      8       1.7664      1.00000
      9       3.2601     -0.00001
     10       4.8534     -0.00000
     11       5.1223     -0.00000
     12       5.1357     -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
  8.088  13.807   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.807  23.565   0.000  -0.003  -0.000   0.000  -0.008  -0.000
  0.000   0.000   1.878   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.879   0.000   0.000   5.470  -0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000  -0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.774  -0.000   0.000
 -0.005  -0.008   0.000   5.470  -0.000  -0.000  15.781  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.087  13.806   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.806  23.563   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.878   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.879   0.000   0.000   5.469   0.000
  0.000   0.000   0.000   0.000   1.878   0.000   0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.772   0.000   0.000
 -0.005  -0.009   0.000   5.469   0.000   0.000  15.779   0.000
  0.000   0.000   0.000   0.000   5.467   0.000   0.000  15.772
 total augmentation occupancy for first ion, spin component:           1
115.885 -61.893  -0.000  -0.289  -0.000   0.000   0.011   0.000
-61.893  33.056   0.000   0.145   0.000  -0.000  -0.005  -0.000
 -0.000   0.000   2.066   0.000  -0.000  -0.320  -0.000   0.000
 -0.289   0.145   0.000   1.656  -0.000  -0.000  -0.254   0.000
 -0.000   0.000  -0.000  -0.000   2.066   0.000   0.000  -0.320
  0.000  -0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
  0.011  -0.005  -0.000  -0.254   0.000   0.000   0.039  -0.000
  0.000  -0.000   0.000   0.000  -0.320  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.049   0.020  -0.000   0.139   0.000   0.000  -0.021  -0.000
  0.020  -0.008   0.000  -0.074  -0.000  -0.000   0.011   0.000
 -0.000   0.000   0.017  -0.000   0.000  -0.003   0.000  -0.000
  0.139  -0.074  -0.000   0.166  -0.000   0.000  -0.024   0.000
  0.000  -0.000   0.000  -0.000   0.017  -0.000   0.000  -0.003
  0.000  -0.000  -0.003   0.000  -0.000   0.000  -0.000   0.000
 -0.021   0.011   0.000  -0.024   0.000  -0.000   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.003   0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.9622: real time     18.0892
    FORNL :  cpu time      0.3024: real time      0.3063
    FORCOR:  cpu time      1.8765: real time      1.8870
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.117E-06 -.778E-06 0.152E+03   0.425E-13 0.288E-13 -.151E+03   0.364E-06 0.712E-06 -.802E+00
   -.929E-06 0.149E-05 0.486E+02   -.119E-12 -.726E-13 -.497E+02   0.109E-05 -.155E-05 0.107E+01
   -.559E-06 0.154E-05 -.488E+02   0.124E-12 0.748E-13 0.499E+02   0.588E-06 -.168E-05 -.104E+01
   0.633E-06 -.312E-06 -.152E+03   -.462E-13 -.262E-13 0.151E+03   -.466E-06 0.217E-06 0.775E+00
 -----------------------------------------------------------------------------------------------
   -.170E-05 0.170E-05 -.344E-01   0.721E-15 0.484E-14 0.000E+00   0.157E-05 -.230E-05 0.710E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000     -0.010648
      1.42873      0.82488      2.36268        -0.000000     -0.000000     -0.001631
      2.85746      1.64976      4.77908         0.000000      0.000000      0.001294
      0.00000      0.00000      7.14801         0.000000      0.000000      0.010986
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001     -0.033735


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08985650 eV

  energy  without entropy=      -11.09802423  energy(sigma->0) =      -11.09257907
 
 d Force = 0.1236455E-05[ 0.103E-05, 0.145E-05]  d Energy =-0.1505541E-06 0.139E-05
 d Force = 0.1555302E-01[ 0.156E-01, 0.156E-01]  d Ewald  = 0.1555302E-01 0.375E-11


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8639: real time      1.8743


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.603E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0150
 eigenvalue spectrum of G is  0.0150


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0053: real time      0.0567
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0162: real time      0.0163
    POTLOK:  cpu time      1.8636: real time      1.8745
    EDDIAG:  cpu time     21.8752: real time     22.0485
    CHARGE:  cpu time      0.0892: real time      0.0901
 writing wavefunctions
     LOOP+:  cpu time    258.6272: real time    260.7693


--------------------------------------- Iteration     48(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6464: real time      0.6516
    SETDIJ:  cpu time      1.2264: real time      1.2319
    TRIAL :  cpu time     21.8485: real time     22.0228
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0895: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.8137: real time     24.0002

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1530339E-02  (-0.4824694E-02)
 number of electron      12.0000000 magnetization       0.2336185
 augmentation part       -0.0035491 magnetization       0.0002340

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.57135669
  -Hartree energ DENC   =      -482.05592608
  -exchange      EXHF   =        26.34097695
  -V(xc)+E(xc)   XCENC  =       -66.96114546
  PAW double counting   =     83210.92086655   -83130.15243545
  entropy T*S    EENTRO =         0.00817182
  eigenvalues    EBANDS =       -34.66961695
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08831742 eV

  energy without entropy =      -11.09648923  energy(sigma->0) =      -11.09104136
  exchange ACFDT corr.  =         0.00334975  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6492
    SETDIJ:  cpu time      1.2283: real time      1.2342
    TRIAL :  cpu time     21.8887: real time     22.0634
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0889: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.8514: real time     24.0383

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1052476E-02  (-0.1318047E-03)
 number of electron      12.0000000 magnetization       0.2336133
 augmentation part       -0.0035492 magnetization       0.0002337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.57135669
  -Hartree energ DENC   =      -482.04014361
  -exchange      EXHF   =        26.34089645
  -V(xc)+E(xc)   XCENC  =       -66.96117789
  PAW double counting   =     83210.79489364   -83130.02646263
  entropy T*S    EENTRO =         0.00817211
  eigenvalues    EBANDS =       -34.68633753
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08936989 eV

  energy without entropy =      -11.09754200  energy(sigma->0) =      -11.09209393
  exchange ACFDT corr.  =         0.00334945  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6443: real time      0.6498
    SETDIJ:  cpu time      1.2219: real time      1.2269
    TRIAL :  cpu time     21.8909: real time     22.0655
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0892: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.8479: real time     24.0341

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1217046E-03  (-0.1233252E-02)
 number of electron      12.0000000 magnetization       0.2336089
 augmentation part       -0.0035494 magnetization       0.0002336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.57135669
  -Hartree energ DENC   =      -482.02769726
  -exchange      EXHF   =        26.34081012
  -V(xc)+E(xc)   XCENC  =       -66.96120898
  PAW double counting   =     83210.58129871   -83129.81286142
  entropy T*S    EENTRO =         0.00817329
  eigenvalues    EBANDS =       -34.69879472
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08949160 eV

  energy without entropy =      -11.09766489  energy(sigma->0) =      -11.09221603
  exchange ACFDT corr.  =         0.00334934  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6486
    SETDIJ:  cpu time      1.2255: real time      1.2314
    TRIAL :  cpu time     21.8563: real time     22.0316
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0897: real time      0.0907
    --------------------------------------------
      LOOP:  cpu time     23.8166: real time     24.0037

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2262660E-03  (-0.6780316E-04)
 number of electron      12.0000000 magnetization       0.2336135
 augmentation part       -0.0035495 magnetization       0.0002335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.57135669
  -Hartree energ DENC   =      -482.02540560
  -exchange      EXHF   =        26.34076038
  -V(xc)+E(xc)   XCENC  =       -66.96122647
  PAW double counting   =     83210.45752819   -83129.68908799
  entropy T*S    EENTRO =         0.00817274
  eigenvalues    EBANDS =       -34.70124950
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08971786 eV

  energy without entropy =      -11.09789060  energy(sigma->0) =      -11.09244211
  exchange ACFDT corr.  =         0.00334970  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6444: real time      0.6495
    SETDIJ:  cpu time      1.2203: real time      1.2258
    TRIAL :  cpu time     21.9019: real time     22.0770
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0893: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.8574: real time     24.0440

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5992672E-04  (-0.3139515E-03)
 number of electron      12.0000000 magnetization       0.2336201
 augmentation part       -0.0035495 magnetization       0.0002334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.57135669
  -Hartree energ DENC   =      -482.02933739
  -exchange      EXHF   =        26.34076676
  -V(xc)+E(xc)   XCENC  =       -66.96122522
  PAW double counting   =     83210.62178775   -83129.85335828
  entropy T*S    EENTRO =         0.00817175
  eigenvalues    EBANDS =       -34.69737399
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08977779 eV

  energy without entropy =      -11.09794954  energy(sigma->0) =      -11.09250171
  exchange ACFDT corr.  =         0.00334959  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6489
    SETDIJ:  cpu time      1.2244: real time      1.2297
    TRIAL :  cpu time     21.8867: real time     22.0629
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0893: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.8457: real time     24.0332

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4738795E-04  (-0.2665052E-04)
 number of electron      12.0000000 magnetization       0.2336212
 augmentation part       -0.0035495 magnetization       0.0002334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.57135669
  -Hartree energ DENC   =      -482.03298575
  -exchange      EXHF   =        26.34078786
  -V(xc)+E(xc)   XCENC  =       -66.96121871
  PAW double counting   =     83210.89407490   -83130.12564834
  entropy T*S    EENTRO =         0.00817181
  eigenvalues    EBANDS =       -34.69379674
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08982518 eV

  energy without entropy =      -11.09799699  energy(sigma->0) =      -11.09254912
  exchange ACFDT corr.  =         0.00334935  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6495
    SETDIJ:  cpu time      1.2205: real time      1.2258
    TRIAL :  cpu time     21.9024: real time     22.0775
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0895: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.8578: real time     24.0447

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2274712E-04  (-0.8085010E-04)
 number of electron      12.0000000 magnetization       0.2336197
 augmentation part       -0.0035495 magnetization       0.0002334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.57135669
  -Hartree energ DENC   =      -482.03382460
  -exchange      EXHF   =        26.34079844
  -V(xc)+E(xc)   XCENC  =       -66.96121510
  PAW double counting   =     83211.16603543   -83130.39761086
  entropy T*S    EENTRO =         0.00817231
  eigenvalues    EBANDS =       -34.69299290
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08984792 eV

  energy without entropy =      -11.09802023  energy(sigma->0) =      -11.09257203
  exchange ACFDT corr.  =         0.00334939  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6442: real time      0.6494
    SETDIJ:  cpu time      1.2220: real time      1.2273
    TRIAL :  cpu time     21.8843: real time     22.0597
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0891: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.8409: real time     24.0281

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1008631E-04  (-0.8835184E-05)
 number of electron      12.0000000 magnetization       0.2336199
 augmentation part       -0.0035494 magnetization       0.0002334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.57135669
  -Hartree energ DENC   =      -482.03276921
  -exchange      EXHF   =        26.34079883
  -V(xc)+E(xc)   XCENC  =       -66.96121487
  PAW double counting   =     83211.40139341   -83130.63296358
  entropy T*S    EENTRO =         0.00817237
  eigenvalues    EBANDS =       -34.69406474
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08985801 eV

  energy without entropy =      -11.09803038  energy(sigma->0) =      -11.09258213
  exchange ACFDT corr.  =         0.00334955  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6489
    SETDIJ:  cpu time      1.2281: real time      1.2340
    TRIAL :  cpu time     21.8723: real time     22.0463
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0893: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time     23.8351: real time     24.0211

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7348368E-05  (-0.2099705E-04)
 number of electron      12.0000000 magnetization       0.2336211
 augmentation part       -0.0035492 magnetization       0.0002335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.57135669
  -Hartree energ DENC   =      -482.03170925
  -exchange      EXHF   =        26.34080028
  -V(xc)+E(xc)   XCENC  =       -66.96121441
  PAW double counting   =     83211.66624950   -83130.89781993
  entropy T*S    EENTRO =         0.00817221
  eigenvalues    EBANDS =       -34.69513376
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08986536 eV

  energy without entropy =      -11.09803757  energy(sigma->0) =      -11.09258943
  exchange ACFDT corr.  =         0.00334956  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6487
    SETDIJ:  cpu time      1.2211: real time      1.2264
    TRIAL :  cpu time     21.8819: real time     22.0572
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.7829: real time     21.9564
    CHARGE:  cpu time      0.0890: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     45.6200: real time     45.9806

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2136090E-05  (-0.2858665E-05)
 number of electron      12.0000000 magnetization       0.2336217
 augmentation part       -0.0035491 magnetization       0.0002336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.57135669
  -Hartree energ DENC   =      -482.03159434
  -exchange      EXHF   =        26.34080508
  -V(xc)+E(xc)   XCENC  =       -66.96121335
  PAW double counting   =     83211.90927986   -83131.14085296
  entropy T*S    EENTRO =         0.00817225
  eigenvalues    EBANDS =       -34.69525208
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08986750 eV

  energy without entropy =      -11.09803974  energy(sigma->0) =      -11.09259158
  exchange ACFDT corr.  =         0.00334952  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.0859


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5646       2 -70.3187       3 -70.3342       4 -70.5963
 
 
 
 E-fermi :   2.5782     XC(G=0):  -4.8092     alpha+bet : -8.1680

 Fermi energy:         2.5781580028

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2386      1.00000
      2     -10.0901      1.00000
      3      -8.0783      1.00000
      4      -5.5085      1.00000
      5      -2.1109      1.00000
      6       1.4059      1.00000
      7       4.4089     -0.00000
      8       6.4622     -0.00000
      9       6.5845     -0.00000
     10      10.6887      0.00000
     11      10.8243      0.00000
     12      15.6904      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4023      1.00000
      2      -9.2501      1.00000
      3      -7.2256      1.00000
      4      -4.6433      1.00000
      5      -1.2498      1.00000
      6       2.2715      1.02615
      7       5.1210     -0.00000
      8       7.1394     -0.00000
      9       7.2470     -0.00000
     10       9.2153      0.00000
     11      10.0145      0.00000
     12      11.3154      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4023      1.00000
      2      -9.2501      1.00000
      3      -7.2256      1.00000
      4      -4.6433      1.00000
      5      -1.2498      1.00000
      6       2.2715      1.02615
      7       5.1210     -0.00000
      8       7.1394     -0.00000
      9       7.2470     -0.00000
     10       9.2153      0.00000
     11      10.0145      0.00000
     12      11.3154      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4023      1.00000
      2      -9.2501      1.00000
      3      -7.2256      1.00000
      4      -4.6433      1.00000
      5      -1.2498      1.00000
      6       2.2715      1.02615
      7       5.1210     -0.00000
      8       7.1394     -0.00000
      9       7.2470     -0.00000
     10       9.2153      0.00000
     11      10.0145      0.00000
     12      11.3154      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8906      1.00000
      2      -6.7254      1.00000
      3      -4.6646      1.00000
      4      -2.0900      1.00000
      5       1.1602      1.00000
      6       2.2098      1.01288
      7       3.4084     -0.00000
      8       4.8865     -0.00000
      9       5.3627     -0.00000
     10       7.3109     -0.00000
     11       7.6732     -0.00000
     12       9.2479      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8906      1.00000
      2      -6.7254      1.00000
      3      -4.6646      1.00000
      4      -2.0900      1.00000
      5       1.1602      1.00000
      6       2.2098      1.01288
      7       3.4084     -0.00000
      8       4.8865     -0.00000
      9       5.3627     -0.00000
     10       7.3109     -0.00000
     11       7.6732     -0.00000
     12       9.2479      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8906      1.00000
      2      -6.7254      1.00000
      3      -4.6646      1.00000
      4      -2.0900      1.00000
      5       1.1602      1.00000
      6       2.2098      1.01288
      7       3.4084     -0.00000
      8       4.8865     -0.00000
      9       5.3627     -0.00000
     10       7.3109     -0.00000
     11       7.6732     -0.00000
     12       9.2479      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7092      1.00000
      2      -3.6895      1.00000
      3      -2.5425      1.00000
      4      -2.5318      1.00000
      5      -0.7682      1.00000
      6       0.0861      1.00000
      7       2.1802      1.00827
      8       2.3991      1.01051
      9       5.2012     -0.00000
     10       5.5726     -0.00000
     11       8.1689      0.00000
     12       8.8192      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7092      1.00000
      2      -3.6895      1.00000
      3      -2.5425      1.00000
      4      -2.5318      1.00000
      5      -0.7682      1.00000
      6       0.0861      1.00000
      7       2.1802      1.00827
      8       2.3991      1.01051
      9       5.2012     -0.00000
     10       5.5726     -0.00000
     11       8.1689      0.00000
     12       8.8192      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7092      1.00000
      2      -3.6895      1.00000
      3      -2.5425      1.00000
      4      -2.5318      1.00000
      5      -0.7682      1.00000
      6       0.0861      1.00000
      7       2.1802      1.00827
      8       2.3991      1.01051
      9       5.2012     -0.00000
     10       5.5726     -0.00000
     11       8.1689      0.00000
     12       8.8192      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7275      1.00000
      2      -7.5678      1.00000
      3      -5.5166      1.00000
      4      -2.9242      1.00000
      5       0.4503      1.00000
      6       3.8120     -0.00000
      7       5.8079     -0.00000
      8       6.2841     -0.00000
      9       6.8436     -0.00000
     10       7.1435     -0.00000
     11       7.2498     -0.00000
     12       8.6474      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7275      1.00000
      2      -7.5678      1.00000
      3      -5.5166      1.00000
      4      -2.9242      1.00000
      5       0.4503      1.00000
      6       3.8120     -0.00000
      7       5.8079     -0.00000
      8       6.2841     -0.00000
      9       6.8436     -0.00000
     10       7.1435     -0.00000
     11       7.2498     -0.00000
     12       8.6474      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7275      1.00000
      2      -7.5678      1.00000
      3      -5.5166      1.00000
      4      -2.9242      1.00000
      5       0.4503      1.00000
      6       3.8120     -0.00000
      7       5.8079     -0.00000
      8       6.2841     -0.00000
      9       6.8436     -0.00000
     10       7.1435     -0.00000
     11       7.2498     -0.00000
     12       8.6474      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3647      1.00000
      2      -4.1961      1.00000
      3      -2.1303      1.00000
      4      -0.4355      1.00000
      5       0.2800      1.00000
      6       1.1808      1.00000
      7       2.9853     -0.00710
      8       3.7737     -0.00000
      9       4.5365     -0.00000
     10       5.3124     -0.00000
     11       6.0521     -0.00000
     12       7.2598     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3647      1.00000
      2      -4.1961      1.00000
      3      -2.1303      1.00000
      4      -0.4355      1.00000
      5       0.2800      1.00000
      6       1.1808      1.00000
      7       2.9853     -0.00710
      8       3.7737     -0.00000
      9       4.5365     -0.00000
     10       5.3124     -0.00000
     11       6.0521     -0.00000
     12       7.2598     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3647      1.00000
      2      -4.1961      1.00000
      3      -2.1303      1.00000
      4      -0.4355      1.00000
      5       0.2800      1.00000
      6       1.1808      1.00000
      7       2.9853     -0.00710
      8       3.7737     -0.00000
      9       4.5365     -0.00000
     10       5.3124     -0.00000
     11       6.0521     -0.00000
     12       7.2598     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3647      1.00000
      2      -4.1961      1.00000
      3      -2.1303      1.00000
      4      -0.4355      1.00000
      5       0.2800      1.00000
      6       1.1808      1.00000
      7       2.9853     -0.00710
      8       3.7737     -0.00000
      9       4.5365     -0.00000
     10       5.3124     -0.00000
     11       6.0521     -0.00000
     12       7.2598     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3647      1.00000
      2      -4.1961      1.00000
      3      -2.1303      1.00000
      4      -0.4355      1.00000
      5       0.2800      1.00000
      6       1.1808      1.00000
      7       2.9853     -0.00710
      8       3.7737     -0.00000
      9       4.5365     -0.00000
     10       5.3124     -0.00000
     11       6.0521     -0.00000
     12       7.2598     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3647      1.00000
      2      -4.1961      1.00000
      3      -2.1303      1.00000
      4      -0.4355      1.00000
      5       0.2800      1.00000
      6       1.1808      1.00000
      7       2.9853     -0.00710
      8       3.7737     -0.00000
      9       4.5365     -0.00000
     10       5.3124     -0.00000
     11       6.0521     -0.00000
     12       7.2598     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1816      1.00000
      2      -1.1302      1.00000
      3      -1.1287      1.00000
      4      -0.1118      1.00000
      5      -0.1092      1.00000
      6      -0.0244      1.00000
      7       1.6984      1.00000
      8       1.7131      1.00000
      9       3.1817     -0.00008
     10       4.7527     -0.00000
     11       4.9915     -0.00000
     12       5.0004     -0.00000
 Fermi energy:         2.5781580028

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1436      1.00000
      2      -9.9819      1.00000
      3      -7.9479      1.00000
      4      -5.2771      1.00000
      5      -1.8756      1.00000
      6       2.0932      1.00161
      7       4.5193     -0.00000
      8       6.5319     -0.00000
      9       6.7236     -0.00000
     10      10.7930      0.00000
     11      10.9034      0.00000
     12      15.7359      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3103      1.00000
      2      -9.1468      1.00000
      3      -7.1050      1.00000
      4      -4.4289      1.00000
      5      -1.0482      1.00000
      6       2.8587     -0.03166
      7       5.2105     -0.00000
      8       7.1951     -0.00000
      9       7.3647     -0.00000
     10       9.2679      0.00000
     11      10.0682      0.00000
     12      11.3949      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3103      1.00000
      2      -9.1468      1.00000
      3      -7.1050      1.00000
      4      -4.4289      1.00000
      5      -1.0482      1.00000
      6       2.8587     -0.03166
      7       5.2105     -0.00000
      8       7.1951     -0.00000
      9       7.3647     -0.00000
     10       9.2679      0.00000
     11      10.0682      0.00000
     12      11.3949      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3103      1.00000
      2      -9.1468      1.00000
      3      -7.1050      1.00000
      4      -4.4289      1.00000
      5      -1.0482      1.00000
      6       2.8587     -0.03166
      7       5.2105     -0.00000
      8       7.1951     -0.00000
      9       7.3647     -0.00000
     10       9.2679      0.00000
     11      10.0682      0.00000
     12      11.3949      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8063      1.00000
      2      -6.6329      1.00000
      3      -4.5645      1.00000
      4      -1.9083      1.00000
      5       1.2640      1.00000
      6       2.3122      1.03399
      7       3.4805     -0.00000
      8       5.2014     -0.00000
      9       5.4338     -0.00000
     10       7.3501     -0.00000
     11       7.7836     -0.00000
     12       9.2750      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8063      1.00000
      2      -6.6329      1.00000
      3      -4.5645      1.00000
      4      -1.9083      1.00000
      5       1.2640      1.00000
      6       2.3122      1.03399
      7       3.4805     -0.00000
      8       5.2014     -0.00000
      9       5.4338     -0.00000
     10       7.3501     -0.00000
     11       7.7836     -0.00000
     12       9.2750      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8063      1.00000
      2      -6.6329      1.00000
      3      -4.5645      1.00000
      4      -1.9083      1.00000
      5       1.2640      1.00000
      6       2.3122      1.03399
      7       3.4805     -0.00000
      8       5.2014     -0.00000
      9       5.4338     -0.00000
     10       7.3501     -0.00000
     11       7.7836     -0.00000
     12       9.2750      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6488      1.00000
      2      -3.6031      1.00000
      3      -2.4780      1.00000
      4      -2.4358      1.00000
      5      -0.6896      1.00000
      6       0.1575      1.00000
      7       2.2812      1.02833
      8       2.6433      0.23972
      9       5.2871     -0.00000
     10       5.6745     -0.00000
     11       8.3541      0.00000
     12       9.0124      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6488      1.00000
      2      -3.6031      1.00000
      3      -2.4780      1.00000
      4      -2.4358      1.00000
      5      -0.6896      1.00000
      6       0.1575      1.00000
      7       2.2812      1.02833
      8       2.6433      0.23973
      9       5.2871     -0.00000
     10       5.6745     -0.00000
     11       8.3541      0.00000
     12       9.0124      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6488      1.00000
      2      -3.6031      1.00000
      3      -2.4780      1.00000
      4      -2.4358      1.00000
      5      -0.6896      1.00000
      6       0.1575      1.00000
      7       2.2812      1.02833
      8       2.6433      0.23972
      9       5.2871     -0.00000
     10       5.6745     -0.00000
     11       8.3541      0.00000
     12       9.0124      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6410      1.00000
      2      -7.4727      1.00000
      3      -5.4122      1.00000
      4      -2.7379      1.00000
      5       0.5941      1.00000
      6       4.2075     -0.00000
      7       5.8758     -0.00000
      8       6.3458     -0.00000
      9       6.8824     -0.00000
     10       7.1974     -0.00000
     11       7.3138     -0.00000
     12       8.6696      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6410      1.00000
      2      -7.4727      1.00000
      3      -5.4122      1.00000
      4      -2.7379      1.00000
      5       0.5941      1.00000
      6       4.2075     -0.00000
      7       5.8758     -0.00000
      8       6.3458     -0.00000
      9       6.8824     -0.00000
     10       7.1974     -0.00000
     11       7.3138     -0.00000
     12       8.6696      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6410      1.00000
      2      -7.4727      1.00000
      3      -5.4122      1.00000
      4      -2.7379      1.00000
      5       0.5941      1.00000
      6       4.2075     -0.00000
      7       5.8758     -0.00000
      8       6.3458     -0.00000
      9       6.8824     -0.00000
     10       7.1974     -0.00000
     11       7.3138     -0.00000
     12       8.6696      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2875      1.00000
      2      -4.1137      1.00000
      3      -2.0442      1.00000
      4      -0.3515      1.00000
      5       0.3637      1.00000
      6       1.2983      1.00000
      7       3.0509     -0.00208
      8       3.8576     -0.00000
      9       4.6365     -0.00000
     10       5.3959     -0.00000
     11       6.1531     -0.00000
     12       7.4621     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2875      1.00000
      2      -4.1137      1.00000
      3      -2.0442      1.00000
      4      -0.3515      1.00000
      5       0.3637      1.00000
      6       1.2983      1.00000
      7       3.0509     -0.00208
      8       3.8576     -0.00000
      9       4.6365     -0.00000
     10       5.3959     -0.00000
     11       6.1531     -0.00000
     12       7.4621     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2875      1.00000
      2      -4.1137      1.00000
      3      -2.0442      1.00000
      4      -0.3515      1.00000
      5       0.3637      1.00000
      6       1.2983      1.00000
      7       3.0509     -0.00208
      8       3.8576     -0.00000
      9       4.6365     -0.00000
     10       5.3959     -0.00000
     11       6.1531     -0.00000
     12       7.4621     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2875      1.00000
      2      -4.1137      1.00000
      3      -2.0442      1.00000
      4      -0.3515      1.00000
      5       0.3637      1.00000
      6       1.2983      1.00000
      7       3.0509     -0.00208
      8       3.8576     -0.00000
      9       4.6365     -0.00000
     10       5.3959     -0.00000
     11       6.1531     -0.00000
     12       7.4621     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2875      1.00000
      2      -4.1137      1.00000
      3      -2.0442      1.00000
      4      -0.3515      1.00000
      5       0.3637      1.00000
      6       1.2983      1.00000
      7       3.0509     -0.00208
      8       3.8576     -0.00000
      9       4.6365     -0.00000
     10       5.3959     -0.00000
     11       6.1531     -0.00000
     12       7.4621     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2875      1.00000
      2      -4.1137      1.00000
      3      -2.0442      1.00000
      4      -0.3515      1.00000
      5       0.3637      1.00000
      6       1.2983      1.00000
      7       3.0509     -0.00208
      8       3.8576     -0.00000
      9       4.6365     -0.00000
     10       5.3959     -0.00000
     11       6.1531     -0.00000
     12       7.4621     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1362      1.00000
      2      -1.0483      1.00000
      3      -1.0474      1.00000
      4      -0.0271      1.00000
      5      -0.0243      1.00000
      6       0.0173      1.00000
      7       1.7492      1.00000
      8       1.7626      1.00000
      9       3.2602     -0.00001
     10       4.8533     -0.00000
     11       5.1237     -0.00000
     12       5.1339     -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
  8.088  13.808  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000
 13.808  23.566  -0.000  -0.003  -0.000  -0.000  -0.008  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.879   0.000   0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.774   0.000   0.000
 -0.005  -0.008   0.000   5.470   0.000   0.000  15.781   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.087  13.806   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.806  23.564   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.772  -0.000   0.000
 -0.005  -0.009  -0.000   5.469  -0.000  -0.000  15.779  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.772
 total augmentation occupancy for first ion, spin component:           1
115.886 -61.893  -0.000  -0.289  -0.000   0.000   0.011   0.000
-61.893  33.057   0.000   0.145   0.000  -0.000  -0.005  -0.000
 -0.000   0.000   2.066   0.000  -0.000  -0.320  -0.000   0.000
 -0.289   0.145   0.000   1.655  -0.000  -0.000  -0.254  -0.000
 -0.000   0.000  -0.000  -0.000   2.066   0.000   0.000  -0.320
  0.000  -0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
  0.011  -0.005  -0.000  -0.254   0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.320  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.049   0.020  -0.000   0.139   0.000   0.000  -0.021  -0.000
  0.020  -0.008   0.000  -0.074  -0.000  -0.000   0.011   0.000
 -0.000   0.000   0.017  -0.000   0.000  -0.003   0.000  -0.000
  0.139  -0.074  -0.000   0.166  -0.000   0.000  -0.024   0.000
  0.000  -0.000   0.000  -0.000   0.017  -0.000   0.000  -0.003
  0.000  -0.000  -0.003   0.000  -0.000   0.000  -0.000   0.000
 -0.021   0.011   0.000  -0.024   0.000  -0.000   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.003   0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.9300: real time     18.0579
    FORNL :  cpu time      0.3067: real time      0.3107
    FORCOR:  cpu time      1.8756: real time      1.8860
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.289E-06 -.609E-06 0.152E+03   0.427E-13 0.261E-13 -.151E+03   0.453E-06 0.536E-06 -.803E+00
   -.337E-06 0.116E-05 0.486E+02   -.122E-12 -.699E-13 -.497E+02   0.434E-06 -.121E-05 0.107E+01
   -.483E-07 0.134E-05 -.488E+02   0.127E-12 0.745E-13 0.499E+02   0.602E-08 -.154E-05 -.104E+01
   0.284E-06 -.232E-06 -.152E+03   -.472E-13 -.259E-13 0.151E+03   -.132E-06 0.118E-06 0.774E+00
 -----------------------------------------------------------------------------------------------
   -.153E-05 0.114E-05 -.169E-01   0.721E-15 0.484E-14 0.000E+00   0.761E-06 -.209E-05 -.927E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.013001
      1.42873      0.82488      2.36277        -0.000001     -0.000000      0.001379
      2.85746      1.64976      4.77930         0.000000      0.000000      0.004223
      0.00000      0.00000      7.14833         0.000000      0.000000      0.007399
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001     -0.017830


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08986750 eV

  energy  without entropy=      -11.09803974  energy(sigma->0) =      -11.09259158
 
 d Force = 0.3593216E-05[ 0.347E-05, 0.371E-05]  d Energy = 0.1099805E-04-0.740E-05
 d Force = 0.5566764E-01[ 0.557E-01, 0.557E-01]  d Ewald  = 0.5566764E-01-0.537E-11


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8635: real time      1.8745


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.359E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.1608
 eigenvalue spectrum of G is  0.1608


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0054: real time      0.0580
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0164: real time      0.0164
    POTLOK:  cpu time      1.8739: real time      1.8851
    EDDIAG:  cpu time     21.7784: real time     21.9482
    CHARGE:  cpu time      0.0893: real time      0.0902
 writing wavefunctions
     LOOP+:  cpu time    306.1239: real time    308.6384


--------------------------------------- Iteration     49(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6460: real time      0.6513
    SETDIJ:  cpu time      1.2326: real time      1.2380
    TRIAL :  cpu time     21.8075: real time     21.9802
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0898: real time      0.0907
    --------------------------------------------
      LOOP:  cpu time     23.7786: real time     23.9636

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4424290E-03  (-0.1399621E-02)
 number of electron      12.0000000 magnetization       0.2336885
 augmentation part       -0.0035522 magnetization       0.0002337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.50100848
  -Hartree energ DENC   =      -481.99259799
  -exchange      EXHF   =        26.34056049
  -V(xc)+E(xc)   XCENC  =       -66.96129290
  PAW double counting   =     83209.63879032   -83128.87033234
  entropy T*S    EENTRO =         0.00817824
  eigenvalues    EBANDS =       -34.66317112
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08942293 eV

  energy without entropy =      -11.09760117  energy(sigma->0) =      -11.09214901
  exchange ACFDT corr.  =         0.00335563  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6491
    SETDIJ:  cpu time      1.2257: real time      1.2310
    TRIAL :  cpu time     21.8736: real time     22.0468
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0890: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.8335: real time     24.0183

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3040944E-03  (-0.4331878E-04)
 number of electron      12.0000000 magnetization       0.2336821
 augmentation part       -0.0035520 magnetization       0.0002334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.50100848
  -Hartree energ DENC   =      -481.97363289
  -exchange      EXHF   =        26.34045287
  -V(xc)+E(xc)   XCENC  =       -66.96133207
  PAW double counting   =     83209.56228146   -83128.79382434
  entropy T*S    EENTRO =         0.00817838
  eigenvalues    EBANDS =       -34.68229194
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08972702 eV

  energy without entropy =      -11.09790541  energy(sigma->0) =      -11.09245315
  exchange ACFDT corr.  =         0.00335517  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6486
    SETDIJ:  cpu time      1.2231: real time      1.2290
    TRIAL :  cpu time     21.8824: real time     22.0553
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0884: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time     23.8391: real time     24.0242

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3950612E-04  (-0.3556340E-03)
 number of electron      12.0000000 magnetization       0.2336800
 augmentation part       -0.0035521 magnetization       0.0002332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.50100848
  -Hartree energ DENC   =      -481.95889736
  -exchange      EXHF   =        26.34034639
  -V(xc)+E(xc)   XCENC  =       -66.96136954
  PAW double counting   =     83209.49512196   -83128.72665949
  entropy T*S    EENTRO =         0.00817871
  eigenvalues    EBANDS =       -34.69692851
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08976653 eV

  energy without entropy =      -11.09794524  energy(sigma->0) =      -11.09249277
  exchange ACFDT corr.  =         0.00335493  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6443: real time      0.6492
    SETDIJ:  cpu time      1.2284: real time      1.2339
    TRIAL :  cpu time     21.8958: real time     22.0689
    CORREC:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0895: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.8593: real time     24.0438

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6249019E-04  (-0.2375755E-04)
 number of electron      12.0000000 magnetization       0.2336850
 augmentation part       -0.0035522 magnetization       0.0002331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.50100848
  -Hartree energ DENC   =      -481.95675338
  -exchange      EXHF   =        26.34029719
  -V(xc)+E(xc)   XCENC  =       -66.96138716
  PAW double counting   =     83209.52561896   -83128.75715486
  entropy T*S    EENTRO =         0.00817810
  eigenvalues    EBANDS =       -34.69907012
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08982902 eV

  energy without entropy =      -11.09800712  energy(sigma->0) =      -11.09255505
  exchange ACFDT corr.  =         0.00335496  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6493
    SETDIJ:  cpu time      1.2226: real time      1.2281
    TRIAL :  cpu time     21.8991: real time     22.0721
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0890: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.8560: real time     24.0407

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2062919E-04  (-0.8915766E-04)
 number of electron      12.0000000 magnetization       0.2336907
 augmentation part       -0.0035524 magnetization       0.0002330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.50100848
  -Hartree energ DENC   =      -481.96188558
  -exchange      EXHF   =        26.34030749
  -V(xc)+E(xc)   XCENC  =       -66.96138524
  PAW double counting   =     83209.77498920   -83129.00653071
  entropy T*S    EENTRO =         0.00817740
  eigenvalues    EBANDS =       -34.69396454
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08984965 eV

  energy without entropy =      -11.09802705  energy(sigma->0) =      -11.09257545
  exchange ACFDT corr.  =         0.00335483  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6441: real time      0.6494
    SETDIJ:  cpu time      1.2323: real time      1.2377
    TRIAL :  cpu time     21.8789: real time     22.0536
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0896: real time      0.0906
    --------------------------------------------
      LOOP:  cpu time     23.8465: real time     24.0328

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1211339E-04  (-0.9487567E-05)
 number of electron      12.0000000 magnetization       0.2336922
 augmentation part       -0.0035524 magnetization       0.0002330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.50100848
  -Hartree energ DENC   =      -481.96636221
  -exchange      EXHF   =        26.34033395
  -V(xc)+E(xc)   XCENC  =       -66.96137746
  PAW double counting   =     83210.11871762   -83129.35027062
  entropy T*S    EENTRO =         0.00817745
  eigenvalues    EBANDS =       -34.68952208
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08986176 eV

  energy without entropy =      -11.09803921  energy(sigma->0) =      -11.09258758
  exchange ACFDT corr.  =         0.00335469  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6490
    SETDIJ:  cpu time      1.2267: real time      1.2320
    TRIAL :  cpu time     21.8960: real time     22.0695
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0890: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.8568: real time     24.0417

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7890107E-05  (-0.2260468E-04)
 number of electron      12.0000000 magnetization       0.2336915
 augmentation part       -0.0035524 magnetization       0.0002330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.50100848
  -Hartree energ DENC   =      -481.96719531
  -exchange      EXHF   =        26.34034911
  -V(xc)+E(xc)   XCENC  =       -66.96137249
  PAW double counting   =     83210.47405530   -83129.70560787
  entropy T*S    EENTRO =         0.00817778
  eigenvalues    EBANDS =       -34.68871749
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08986965 eV

  energy without entropy =      -11.09804744  energy(sigma->0) =      -11.09259558
  exchange ACFDT corr.  =         0.00335474  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6486
    SETDIJ:  cpu time      1.2264: real time      1.2320
    TRIAL :  cpu time     21.9044: real time     22.0788
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.7967: real time     21.9699
    CHARGE:  cpu time      0.0888: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time     45.6613: real time     46.0205

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2289031E-05  (-0.3195277E-05)
 number of electron      12.0000000 magnetization       0.2336919
 augmentation part       -0.0035522 magnetization       0.0002331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.50100848
  -Hartree energ DENC   =      -481.96582545
  -exchange      EXHF   =        26.34035234
  -V(xc)+E(xc)   XCENC  =       -66.96137131
  PAW double counting   =     83210.84360209   -83130.07514798
  entropy T*S    EENTRO =         0.00817786
  eigenvalues    EBANDS =       -34.69010069
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08987194 eV

  energy without entropy =      -11.09804981  energy(sigma->0) =      -11.09259790
  exchange ACFDT corr.  =         0.00335484  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.0989


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5906       2 -70.3310       3 -70.3210       4 -70.5701
 
 
 
 E-fermi :   2.5779     XC(G=0):  -4.8093     alpha+bet : -8.1680

 Fermi energy:         2.5779330075

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2379      1.00000
      2     -10.0895      1.00000
      3      -8.0779      1.00000
      4      -5.5086      1.00000
      5      -2.1108      1.00000
      6       1.4056      1.00000
      7       4.4085     -0.00000
      8       6.4619     -0.00000
      9       6.5840     -0.00000
     10      10.6884      0.00000
     11      10.8241      0.00000
     12      15.6908      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4016      1.00000
      2      -9.2495      1.00000
      3      -7.2252      1.00000
      4      -4.6434      1.00000
      5      -1.2497      1.00000
      6       2.2712      1.02613
      7       5.1206     -0.00000
      8       7.1392     -0.00000
      9       7.2466     -0.00000
     10       9.2159      0.00000
     11      10.0150      0.00000
     12      11.3152      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4016      1.00000
      2      -9.2495      1.00000
      3      -7.2252      1.00000
      4      -4.6434      1.00000
      5      -1.2497      1.00000
      6       2.2712      1.02613
      7       5.1206     -0.00000
      8       7.1392     -0.00000
      9       7.2466     -0.00000
     10       9.2159      0.00000
     11      10.0150      0.00000
     12      11.3152      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4016      1.00000
      2      -9.2495      1.00000
      3      -7.2252      1.00000
      4      -4.6434      1.00000
      5      -1.2497      1.00000
      6       2.2712      1.02613
      7       5.1206     -0.00000
      8       7.1392     -0.00000
      9       7.2466     -0.00000
     10       9.2159      0.00000
     11      10.0150      0.00000
     12      11.3152      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8899      1.00000
      2      -6.7248      1.00000
      3      -4.6642      1.00000
      4      -2.0902      1.00000
      5       1.1604      1.00000
      6       2.2103      1.01302
      7       3.4089     -0.00000
      8       4.8863     -0.00000
      9       5.3631     -0.00000
     10       7.3105     -0.00000
     11       7.6730     -0.00000
     12       9.2476      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8899      1.00000
      2      -6.7248      1.00000
      3      -4.6642      1.00000
      4      -2.0902      1.00000
      5       1.1604      1.00000
      6       2.2103      1.01302
      7       3.4089     -0.00000
      8       4.8863     -0.00000
      9       5.3631     -0.00000
     10       7.3105     -0.00000
     11       7.6730     -0.00000
     12       9.2476      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8899      1.00000
      2      -6.7248      1.00000
      3      -4.6642      1.00000
      4      -2.0902      1.00000
      5       1.1604      1.00000
      6       2.2103      1.01302
      7       3.4089     -0.00000
      8       4.8863     -0.00000
      9       5.3631     -0.00000
     10       7.3105     -0.00000
     11       7.6730     -0.00000
     12       9.2476      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7086      1.00000
      2      -3.6888      1.00000
      3      -2.5425      1.00000
      4      -2.5306      1.00000
      5      -0.7678      1.00000
      6       0.0865      1.00000
      7       2.1801      1.00828
      8       2.3989      1.01047
      9       5.2014     -0.00000
     10       5.5727     -0.00000
     11       8.1685      0.00000
     12       8.8191      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7086      1.00000
      2      -3.6888      1.00000
      3      -2.5425      1.00000
      4      -2.5306      1.00000
      5      -0.7678      1.00000
      6       0.0865      1.00000
      7       2.1801      1.00828
      8       2.3989      1.01047
      9       5.2014     -0.00000
     10       5.5727     -0.00000
     11       8.1685      0.00000
     12       8.8191      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7086      1.00000
      2      -3.6888      1.00000
      3      -2.5425      1.00000
      4      -2.5306      1.00000
      5      -0.7678      1.00000
      6       0.0865      1.00000
      7       2.1801      1.00828
      8       2.3989      1.01047
      9       5.2014     -0.00000
     10       5.5727     -0.00000
     11       8.1685      0.00000
     12       8.8191      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7268      1.00000
      2      -7.5672      1.00000
      3      -5.5162      1.00000
      4      -2.9243      1.00000
      5       0.4505      1.00000
      6       3.8118     -0.00000
      7       5.8083     -0.00000
      8       6.2847     -0.00000
      9       6.8435     -0.00000
     10       7.1438     -0.00000
     11       7.2505     -0.00000
     12       8.6473      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7268      1.00000
      2      -7.5672      1.00000
      3      -5.5162      1.00000
      4      -2.9243      1.00000
      5       0.4505      1.00000
      6       3.8118     -0.00000
      7       5.8083     -0.00000
      8       6.2847     -0.00000
      9       6.8435     -0.00000
     10       7.1438     -0.00000
     11       7.2505     -0.00000
     12       8.6473      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7268      1.00000
      2      -7.5672      1.00000
      3      -5.5162      1.00000
      4      -2.9243      1.00000
      5       0.4505      1.00000
      6       3.8118     -0.00000
      7       5.8083     -0.00000
      8       6.2847     -0.00000
      9       6.8435     -0.00000
     10       7.1438     -0.00000
     11       7.2505     -0.00000
     12       8.6473      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3640      1.00000
      2      -4.1955      1.00000
      3      -2.1299      1.00000
      4      -0.4349      1.00000
      5       0.2802      1.00000
      6       1.1811      1.00000
      7       2.9857     -0.00704
      8       3.7740     -0.00000
      9       4.5371     -0.00000
     10       5.3126     -0.00000
     11       6.0523     -0.00000
     12       7.2596     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3640      1.00000
      2      -4.1955      1.00000
      3      -2.1299      1.00000
      4      -0.4349      1.00000
      5       0.2802      1.00000
      6       1.1811      1.00000
      7       2.9857     -0.00704
      8       3.7740     -0.00000
      9       4.5371     -0.00000
     10       5.3126     -0.00000
     11       6.0523     -0.00000
     12       7.2596     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3640      1.00000
      2      -4.1955      1.00000
      3      -2.1299      1.00000
      4      -0.4349      1.00000
      5       0.2802      1.00000
      6       1.1811      1.00000
      7       2.9857     -0.00704
      8       3.7740     -0.00000
      9       4.5371     -0.00000
     10       5.3126     -0.00000
     11       6.0523     -0.00000
     12       7.2596     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3640      1.00000
      2      -4.1955      1.00000
      3      -2.1299      1.00000
      4      -0.4349      1.00000
      5       0.2802      1.00000
      6       1.1811      1.00000
      7       2.9857     -0.00704
      8       3.7740     -0.00000
      9       4.5371     -0.00000
     10       5.3126     -0.00000
     11       6.0523     -0.00000
     12       7.2596     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3640      1.00000
      2      -4.1955      1.00000
      3      -2.1299      1.00000
      4      -0.4349      1.00000
      5       0.2802      1.00000
      6       1.1811      1.00000
      7       2.9857     -0.00704
      8       3.7740     -0.00000
      9       4.5371     -0.00000
     10       5.3126     -0.00000
     11       6.0523     -0.00000
     12       7.2596     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3640      1.00000
      2      -4.1955      1.00000
      3      -2.1299      1.00000
      4      -0.4349      1.00000
      5       0.2802      1.00000
      6       1.1811      1.00000
      7       2.9857     -0.00704
      8       3.7740     -0.00000
      9       4.5371     -0.00000
     10       5.3126     -0.00000
     11       6.0523     -0.00000
     12       7.2596     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1809      1.00000
      2      -1.1289      1.00000
      3      -1.1286      1.00000
      4      -0.1160      1.00000
      5      -0.1038      1.00000
      6      -0.0236      1.00000
      7       1.7020      1.00000
      8       1.7103      1.00000
      9       3.1821     -0.00008
     10       4.7524     -0.00000
     11       4.9954     -0.00000
     12       4.9962     -0.00000
 Fermi energy:         2.5779330075

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1429      1.00000
      2      -9.9813      1.00000
      3      -7.9475      1.00000
      4      -5.2772      1.00000
      5      -1.8754      1.00000
      6       2.0929      1.00161
      7       4.5189     -0.00000
      8       6.5317     -0.00000
      9       6.7232     -0.00000
     10      10.7927      0.00000
     11      10.9033      0.00000
     12      15.7352      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3095      1.00000
      2      -9.1461      1.00000
      3      -7.1046      1.00000
      4      -4.4290      1.00000
      5      -1.0480      1.00000
      6       2.8584     -0.03168
      7       5.2101     -0.00000
      8       7.1949     -0.00000
      9       7.3644     -0.00000
     10       9.2686      0.00000
     11      10.0687      0.00000
     12      11.3947      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3095      1.00000
      2      -9.1461      1.00000
      3      -7.1046      1.00000
      4      -4.4290      1.00000
      5      -1.0480      1.00000
      6       2.8584     -0.03168
      7       5.2101     -0.00000
      8       7.1949     -0.00000
      9       7.3644     -0.00000
     10       9.2686      0.00000
     11      10.0687      0.00000
     12      11.3947      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3095      1.00000
      2      -9.1461      1.00000
      3      -7.1046      1.00000
      4      -4.4290      1.00000
      5      -1.0480      1.00000
      6       2.8584     -0.03168
      7       5.2101     -0.00000
      8       7.1949     -0.00000
      9       7.3644     -0.00000
     10       9.2686      0.00000
     11      10.0687      0.00000
     12      11.3947      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8055      1.00000
      2      -6.6322      1.00000
      3      -4.5640      1.00000
      4      -1.9084      1.00000
      5       1.2643      1.00000
      6       2.3128      1.03410
      7       3.4811     -0.00000
      8       5.2012     -0.00000
      9       5.4342     -0.00000
     10       7.3497     -0.00000
     11       7.7835     -0.00000
     12       9.2748      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8055      1.00000
      2      -6.6322      1.00000
      3      -4.5640      1.00000
      4      -1.9084      1.00000
      5       1.2643      1.00000
      6       2.3128      1.03410
      7       3.4811     -0.00000
      8       5.2012     -0.00000
      9       5.4342     -0.00000
     10       7.3497     -0.00000
     11       7.7835     -0.00000
     12       9.2747      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8055      1.00000
      2      -6.6322      1.00000
      3      -4.5640      1.00000
      4      -1.9084      1.00000
      5       1.2643      1.00000
      6       2.3128      1.03410
      7       3.4811     -0.00000
      8       5.2012     -0.00000
      9       5.4342     -0.00000
     10       7.3497     -0.00000
     11       7.7835     -0.00000
     12       9.2748      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6481      1.00000
      2      -3.6024      1.00000
      3      -2.4774      1.00000
      4      -2.4351      1.00000
      5      -0.6891      1.00000
      6       0.1579      1.00000
      7       2.2811      1.02835
      8       2.6433      0.23903
      9       5.2873     -0.00000
     10       5.6746     -0.00000
     11       8.3538      0.00000
     12       9.0123      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6481      1.00000
      2      -3.6024      1.00000
      3      -2.4774      1.00000
      4      -2.4351      1.00000
      5      -0.6891      1.00000
      6       0.1579      1.00000
      7       2.2811      1.02835
      8       2.6433      0.23903
      9       5.2873     -0.00000
     10       5.6746     -0.00000
     11       8.3538      0.00000
     12       9.0123      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6481      1.00000
      2      -3.6024      1.00000
      3      -2.4774      1.00000
      4      -2.4351      1.00000
      5      -0.6891      1.00000
      6       0.1579      1.00000
      7       2.2811      1.02835
      8       2.6433      0.23903
      9       5.2873     -0.00000
     10       5.6746     -0.00000
     11       8.3538      0.00000
     12       9.0123      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6402      1.00000
      2      -7.4721      1.00000
      3      -5.4118      1.00000
      4      -2.7380      1.00000
      5       0.5942      1.00000
      6       4.2073     -0.00000
      7       5.8763     -0.00000
      8       6.3464     -0.00000
      9       6.8823     -0.00000
     10       7.1977     -0.00000
     11       7.3145     -0.00000
     12       8.6694      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6402      1.00000
      2      -7.4721      1.00000
      3      -5.4118      1.00000
      4      -2.7380      1.00000
      5       0.5942      1.00000
      6       4.2073     -0.00000
      7       5.8763     -0.00000
      8       6.3464     -0.00000
      9       6.8823     -0.00000
     10       7.1977     -0.00000
     11       7.3145     -0.00000
     12       8.6694      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6402      1.00000
      2      -7.4721      1.00000
      3      -5.4118      1.00000
      4      -2.7380      1.00000
      5       0.5942      1.00000
      6       4.2073     -0.00000
      7       5.8763     -0.00000
      8       6.3464     -0.00000
      9       6.8823     -0.00000
     10       7.1977     -0.00000
     11       7.3145     -0.00000
     12       8.6694      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2867      1.00000
      2      -4.1131      1.00000
      3      -2.0437      1.00000
      4      -0.3509      1.00000
      5       0.3640      1.00000
      6       1.2986      1.00000
      7       3.0513     -0.00206
      8       3.8579     -0.00000
      9       4.6371     -0.00000
     10       5.3961     -0.00000
     11       6.1533     -0.00000
     12       7.4619     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2867      1.00000
      2      -4.1131      1.00000
      3      -2.0437      1.00000
      4      -0.3509      1.00000
      5       0.3640      1.00000
      6       1.2986      1.00000
      7       3.0513     -0.00206
      8       3.8579     -0.00000
      9       4.6371     -0.00000
     10       5.3961     -0.00000
     11       6.1533     -0.00000
     12       7.4619     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2867      1.00000
      2      -4.1131      1.00000
      3      -2.0437      1.00000
      4      -0.3509      1.00000
      5       0.3640      1.00000
      6       1.2986      1.00000
      7       3.0513     -0.00206
      8       3.8579     -0.00000
      9       4.6371     -0.00000
     10       5.3961     -0.00000
     11       6.1533     -0.00000
     12       7.4619     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2867      1.00000
      2      -4.1131      1.00000
      3      -2.0437      1.00000
      4      -0.3509      1.00000
      5       0.3640      1.00000
      6       1.2986      1.00000
      7       3.0513     -0.00206
      8       3.8579     -0.00000
      9       4.6371     -0.00000
     10       5.3961     -0.00000
     11       6.1533     -0.00000
     12       7.4619     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2867      1.00000
      2      -4.1131      1.00000
      3      -2.0437      1.00000
      4      -0.3509      1.00000
      5       0.3640      1.00000
      6       1.2986      1.00000
      7       3.0513     -0.00206
      8       3.8579     -0.00000
      9       4.6371     -0.00000
     10       5.3961     -0.00000
     11       6.1533     -0.00000
     12       7.4619     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2867      1.00000
      2      -4.1131      1.00000
      3      -2.0437      1.00000
      4      -0.3509      1.00000
      5       0.3640      1.00000
      6       1.2986      1.00000
      7       3.0513     -0.00206
      8       3.8579     -0.00000
      9       4.6371     -0.00000
     10       5.3961     -0.00000
     11       6.1533     -0.00000
     12       7.4619     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1355      1.00000
      2      -1.0473      1.00000
      3      -1.0470      1.00000
      4      -0.0304      1.00000
      5      -0.0196      1.00000
      6       0.0180      1.00000
      7       1.7520      1.00000
      8       1.7607      1.00000
      9       3.2606     -0.00001
     10       4.8530     -0.00000
     11       5.1283     -0.00000
     12       5.1293     -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
  8.089  13.809  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000
 13.809  23.569  -0.000  -0.003  -0.000  -0.000  -0.008  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.879   0.000   0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.775   0.000   0.000
 -0.005  -0.008   0.000   5.470   0.000   0.000  15.782   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.088  13.808   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.808  23.566   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.773  -0.000   0.000
 -0.005  -0.009  -0.000   5.469  -0.000  -0.000  15.780  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.773
 total augmentation occupancy for first ion, spin component:           1
115.879 -61.890  -0.000  -0.289  -0.000   0.000   0.011   0.000
-61.890  33.055   0.000   0.145   0.000  -0.000  -0.005  -0.000
 -0.000   0.000   2.065   0.000  -0.000  -0.320  -0.000   0.000
 -0.289   0.145   0.000   1.655  -0.000  -0.000  -0.254  -0.000
 -0.000   0.000  -0.000  -0.000   2.065   0.000   0.000  -0.320
  0.000  -0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
  0.011  -0.005  -0.000  -0.254   0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.320  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.049   0.020  -0.000   0.139   0.000   0.000  -0.021  -0.000
  0.020  -0.007   0.000  -0.074  -0.000  -0.000   0.011   0.000
 -0.000   0.000   0.017  -0.000   0.000  -0.003   0.000  -0.000
  0.139  -0.074  -0.000   0.166  -0.000   0.000  -0.024   0.000
  0.000  -0.000   0.000  -0.000   0.017  -0.000   0.000  -0.003
  0.000  -0.000  -0.003   0.000  -0.000   0.000  -0.000   0.000
 -0.021   0.011   0.000  -0.024   0.000  -0.000   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.003   0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.9326: real time     18.0608
    FORNL :  cpu time      0.3038: real time      0.3078
    FORCOR:  cpu time      1.8789: real time      1.8900
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.343E-06 -.636E-06 0.152E+03   0.407E-13 0.245E-13 -.151E+03   0.475E-06 0.653E-06 -.802E+00
   -.126E-06 0.603E-07 0.487E+02   -.112E-12 -.647E-13 -.497E+02   0.252E-06 0.283E-07 0.107E+01
   0.310E-06 0.289E-06 -.488E+02   0.109E-12 0.696E-13 0.498E+02   -.378E-06 -.345E-06 -.104E+01
   0.248E-06 -.219E-06 -.152E+03   -.369E-13 -.245E-13 0.151E+03   -.158E-06 0.187E-06 0.773E+00
 -----------------------------------------------------------------------------------------------
   -.167E-05 -.153E-05 0.217E-01   0.721E-15 0.484E-14 -.284E-13   0.191E-06 0.522E-06 -.378E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.020661
      1.42873      0.82488      2.36291        -0.000001     -0.000000      0.009566
      2.85746      1.64976      4.77963         0.000001      0.000000      0.012461
      0.00000      0.00000      7.14874        -0.000000     -0.000000     -0.001366
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.017799


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08987194 eV

  energy  without entropy=      -11.09804981  energy(sigma->0) =      -11.09259790
 
 d Force = 0.4715164E-05[ 0.485E-05, 0.458E-05]  d Energy = 0.4447342E-05 0.268E-06
 d Force = 0.7034821E-01[ 0.703E-01, 0.704E-01]  d Ewald  = 0.7034821E-01-0.398E-12


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8718: real time      1.8826


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.120E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0273
 eigenvalue spectrum of G is  0.0273


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0053: real time      0.0542
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0164: real time      0.0165
    POTLOK:  cpu time      1.8628: real time      1.8739
    EDDIAG:  cpu time     21.8170: real time     21.9908
    CHARGE:  cpu time      0.0893: real time      0.0906
 writing wavefunctions
     LOOP+:  cpu time    258.5068: real time    260.6376


--------------------------------------- Iteration     50(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6468: real time      0.6518
    SETDIJ:  cpu time      1.2224: real time      1.2287
    TRIAL :  cpu time     21.9173: real time     22.0894
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0899: real time      0.0911
    --------------------------------------------
      LOOP:  cpu time     23.8792: real time     24.0646

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4810547E-03  (-0.1512037E-02)
 number of electron      12.0000000 magnetization       0.2336865
 augmentation part       -0.0035517 magnetization       0.0002331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.51006197
  -Hartree energ DENC   =      -481.97757061
  -exchange      EXHF   =        26.34041654
  -V(xc)+E(xc)   XCENC  =       -66.96134914
  PAW double counting   =     83211.80596134   -83131.03750030
  entropy T*S    EENTRO =         0.00817742
  eigenvalues    EBANDS =       -34.68701685
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08938860 eV

  energy without entropy =      -11.09756601  energy(sigma->0) =      -11.09211440
  exchange ACFDT corr.  =         0.00335350  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6488
    SETDIJ:  cpu time      1.2295: real time      1.2353
    TRIAL :  cpu time     21.8975: real time     22.0711
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0895: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.8616: real time     24.0469

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3302826E-03  (-0.3980681E-04)
 number of electron      12.0000000 magnetization       0.2336856
 augmentation part       -0.0035514 magnetization       0.0002332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.51006197
  -Hartree energ DENC   =      -481.97457902
  -exchange      EXHF   =        26.34039460
  -V(xc)+E(xc)   XCENC  =       -66.96135557
  PAW double counting   =     83212.02201216   -83131.25356043
  entropy T*S    EENTRO =         0.00817763
  eigenvalues    EBANDS =       -34.69030316
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08971888 eV

  energy without entropy =      -11.09789651  energy(sigma->0) =      -11.09244476
  exchange ACFDT corr.  =         0.00335429  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6443: real time      0.6495
    SETDIJ:  cpu time      1.2211: real time      1.2264
    TRIAL :  cpu time     21.8956: real time     22.0700
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0892: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.8517: real time     24.0376

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3686741E-04  (-0.3874514E-03)
 number of electron      12.0000000 magnetization       0.2336890
 augmentation part       -0.0035513 magnetization       0.0002333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.51006197
  -Hartree energ DENC   =      -481.97233698
  -exchange      EXHF   =        26.34039208
  -V(xc)+E(xc)   XCENC  =       -66.96135648
  PAW double counting   =     83212.29798111   -83131.52952981
  entropy T*S    EENTRO =         0.00817699
  eigenvalues    EBANDS =       -34.69257842
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08975575 eV

  energy without entropy =      -11.09793274  energy(sigma->0) =      -11.09248141
  exchange ACFDT corr.  =         0.00335435  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6444: real time      0.6496
    SETDIJ:  cpu time      1.2190: real time      1.2243
    TRIAL :  cpu time     21.9043: real time     22.0775
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0897: real time      0.0906
    --------------------------------------------
      LOOP:  cpu time     23.8588: real time     24.0434

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7233850E-04  (-0.1995529E-04)
 number of electron      12.0000000 magnetization       0.2336898
 augmentation part       -0.0035510 magnetization       0.0002334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.51006197
  -Hartree energ DENC   =      -481.97226112
  -exchange      EXHF   =        26.34039977
  -V(xc)+E(xc)   XCENC  =       -66.96135402
  PAW double counting   =     83212.58411013   -83131.81565152
  entropy T*S    EENTRO =         0.00817712
  eigenvalues    EBANDS =       -34.69274344
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08982809 eV

  energy without entropy =      -11.09800521  energy(sigma->0) =      -11.09255380
  exchange ACFDT corr.  =         0.00335418  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6492
    SETDIJ:  cpu time      1.2177: real time      1.2231
    TRIAL :  cpu time     21.9471: real time     22.1209
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0895: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.8995: real time     24.0849

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1774332E-04  (-0.9920776E-04)
 number of electron      12.0000000 magnetization       0.2336891
 augmentation part       -0.0035508 magnetization       0.0002335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.51006197
  -Hartree energ DENC   =      -481.97351190
  -exchange      EXHF   =        26.34040600
  -V(xc)+E(xc)   XCENC  =       -66.96135170
  PAW double counting   =     83212.89276191   -83132.12430643
  entropy T*S    EENTRO =         0.00817759
  eigenvalues    EBANDS =       -34.69151594
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08984583 eV

  energy without entropy =      -11.09802342  energy(sigma->0) =      -11.09257170
  exchange ACFDT corr.  =         0.00335427  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6489
    SETDIJ:  cpu time      1.2244: real time      1.2299
    TRIAL :  cpu time     21.9279: real time     22.1007
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0894: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time     23.8867: real time     24.0711

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1527388E-04  (-0.8104118E-05)
 number of electron      12.0000000 magnetization       0.2336896
 augmentation part       -0.0035506 magnetization       0.0002335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.51006197
  -Hartree energ DENC   =      -481.97444415
  -exchange      EXHF   =        26.34040652
  -V(xc)+E(xc)   XCENC  =       -66.96135131
  PAW double counting   =     83213.16730671   -83132.39884914
  entropy T*S    EENTRO =         0.00817761
  eigenvalues    EBANDS =       -34.69060245
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08986110 eV

  energy without entropy =      -11.09803872  energy(sigma->0) =      -11.09258698
  exchange ACFDT corr.  =         0.00335447  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6442: real time      0.6491
    SETDIJ:  cpu time      1.2273: real time      1.2329
    TRIAL :  cpu time     21.8866: real time     22.0596
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0887: real time      0.0896
    --------------------------------------------
      LOOP:  cpu time     23.8481: real time     24.0325

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6938630E-05  (-0.2544363E-04)
 number of electron      12.0000000 magnetization       0.2336904
 augmentation part       -0.0035504 magnetization       0.0002336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.51006197
  -Hartree energ DENC   =      -481.97448953
  -exchange      EXHF   =        26.34040754
  -V(xc)+E(xc)   XCENC  =       -66.96135112
  PAW double counting   =     83213.43393525   -83132.66547854
  entropy T*S    EENTRO =         0.00817748
  eigenvalues    EBANDS =       -34.69056438
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08986804 eV

  energy without entropy =      -11.09804552  energy(sigma->0) =      -11.09259387
  exchange ACFDT corr.  =         0.00335450  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6490
    SETDIJ:  cpu time      1.2194: real time      1.2250
    TRIAL :  cpu time     21.8719: real time     22.0466
    CORREC:  cpu time      0.0008: real time      0.0009
    EDDIAG:  cpu time     21.7739: real time     21.9453
    CHARGE:  cpu time      0.0888: real time      0.0896
    --------------------------------------------
      LOOP:  cpu time     45.5995: real time     45.9573

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3168621E-05  (-0.2815943E-05)
 number of electron      12.0000000 magnetization       0.2336902
 augmentation part       -0.0035503 magnetization       0.0002337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.51006197
  -Hartree energ DENC   =      -481.97402495
  -exchange      EXHF   =        26.34040652
  -V(xc)+E(xc)   XCENC  =       -66.96135143
  PAW double counting   =     83213.67061355   -83132.90216018
  entropy T*S    EENTRO =         0.00817757
  eigenvalues    EBANDS =       -34.69102842
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08987121 eV

  energy without entropy =      -11.09804878  energy(sigma->0) =      -11.09259707
  exchange ACFDT corr.  =         0.00335447  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.0520


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5637       2 -70.3184       3 -70.3338       4 -70.5971
 
 
 
 E-fermi :   2.5779     XC(G=0):  -4.8093     alpha+bet : -8.1680

 Fermi energy:         2.5779245856

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2379      1.00000
      2     -10.0897      1.00000
      3      -8.0780      1.00000
      4      -5.5086      1.00000
      5      -2.1108      1.00000
      6       1.4056      1.00000
      7       4.4086     -0.00000
      8       6.4620     -0.00000
      9       6.5842     -0.00000
     10      10.6885      0.00000
     11      10.8241      0.00000
     12      15.6911      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4016      1.00000
      2      -9.2497      1.00000
      3      -7.2253      1.00000
      4      -4.6434      1.00000
      5      -1.2497      1.00000
      6       2.2712      1.02613
      7       5.1207     -0.00000
      8       7.1392     -0.00000
      9       7.2468     -0.00000
     10       9.2160      0.00000
     11      10.0148      0.00000
     12      11.3152      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4016      1.00000
      2      -9.2497      1.00000
      3      -7.2253      1.00000
      4      -4.6434      1.00000
      5      -1.2497      1.00000
      6       2.2712      1.02613
      7       5.1207     -0.00000
      8       7.1392     -0.00000
      9       7.2468     -0.00000
     10       9.2160      0.00000
     11      10.0148      0.00000
     12      11.3152      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4016      1.00000
      2      -9.2497      1.00000
      3      -7.2253      1.00000
      4      -4.6434      1.00000
      5      -1.2497      1.00000
      6       2.2712      1.02613
      7       5.1207     -0.00000
      8       7.1392     -0.00000
      9       7.2468     -0.00000
     10       9.2160      0.00000
     11      10.0148      0.00000
     12      11.3152      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8898      1.00000
      2      -6.7250      1.00000
      3      -4.6644      1.00000
      4      -2.0902      1.00000
      5       1.1604      1.00000
      6       2.2103      1.01300
      7       3.4087     -0.00000
      8       4.8862     -0.00000
      9       5.3629     -0.00000
     10       7.3106     -0.00000
     11       7.6730     -0.00000
     12       9.2477      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8898      1.00000
      2      -6.7250      1.00000
      3      -4.6644      1.00000
      4      -2.0902      1.00000
      5       1.1604      1.00000
      6       2.2103      1.01300
      7       3.4087     -0.00000
      8       4.8862     -0.00000
      9       5.3629     -0.00000
     10       7.3106     -0.00000
     11       7.6730     -0.00000
     12       9.2477      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8898      1.00000
      2      -6.7250      1.00000
      3      -4.6644      1.00000
      4      -2.0902      1.00000
      5       1.1604      1.00000
      6       2.2103      1.01300
      7       3.4087     -0.00000
      8       4.8862     -0.00000
      9       5.3629     -0.00000
     10       7.3106     -0.00000
     11       7.6730     -0.00000
     12       9.2477      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7085      1.00000
      2      -3.6888      1.00000
      3      -2.5421      1.00000
      4      -2.5315      1.00000
      5      -0.7679      1.00000
      6       0.0863      1.00000
      7       2.1801      1.00828
      8       2.3989      1.01053
      9       5.2014     -0.00000
     10       5.5727     -0.00000
     11       8.1685      0.00000
     12       8.8191      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7085      1.00000
      2      -3.6888      1.00000
      3      -2.5421      1.00000
      4      -2.5315      1.00000
      5      -0.7679      1.00000
      6       0.0863      1.00000
      7       2.1801      1.00828
      8       2.3989      1.01053
      9       5.2014     -0.00000
     10       5.5727     -0.00000
     11       8.1685      0.00000
     12       8.8191      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7085      1.00000
      2      -3.6888      1.00000
      3      -2.5421      1.00000
      4      -2.5315      1.00000
      5      -0.7679      1.00000
      6       0.0863      1.00000
      7       2.1801      1.00828
      8       2.3989      1.01053
      9       5.2014     -0.00000
     10       5.5727     -0.00000
     11       8.1685      0.00000
     12       8.8191      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7268      1.00000
      2      -7.5674      1.00000
      3      -5.5164      1.00000
      4      -2.9243      1.00000
      5       0.4504      1.00000
      6       3.8118     -0.00000
      7       5.8084     -0.00000
      8       6.2847     -0.00000
      9       6.8435     -0.00000
     10       7.1439     -0.00000
     11       7.2500     -0.00000
     12       8.6472      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7268      1.00000
      2      -7.5674      1.00000
      3      -5.5164      1.00000
      4      -2.9243      1.00000
      5       0.4504      1.00000
      6       3.8118     -0.00000
      7       5.8084     -0.00000
      8       6.2847     -0.00000
      9       6.8435     -0.00000
     10       7.1439     -0.00000
     11       7.2500     -0.00000
     12       8.6472      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7268      1.00000
      2      -7.5674      1.00000
      3      -5.5164      1.00000
      4      -2.9243      1.00000
      5       0.4504      1.00000
      6       3.8118     -0.00000
      7       5.8084     -0.00000
      8       6.2847     -0.00000
      9       6.8435     -0.00000
     10       7.1439     -0.00000
     11       7.2500     -0.00000
     12       8.6472      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3640      1.00000
      2      -4.1958      1.00000
      3      -2.1300      1.00000
      4      -0.4349      1.00000
      5       0.2801      1.00000
      6       1.1810      1.00000
      7       2.9856     -0.00705
      8       3.7739     -0.00000
      9       4.5371     -0.00000
     10       5.3125     -0.00000
     11       6.0522     -0.00000
     12       7.2595     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3640      1.00000
      2      -4.1958      1.00000
      3      -2.1300      1.00000
      4      -0.4349      1.00000
      5       0.2801      1.00000
      6       1.1810      1.00000
      7       2.9856     -0.00705
      8       3.7739     -0.00000
      9       4.5371     -0.00000
     10       5.3125     -0.00000
     11       6.0522     -0.00000
     12       7.2595     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3640      1.00000
      2      -4.1958      1.00000
      3      -2.1300      1.00000
      4      -0.4349      1.00000
      5       0.2801      1.00000
      6       1.1810      1.00000
      7       2.9856     -0.00705
      8       3.7739     -0.00000
      9       4.5371     -0.00000
     10       5.3125     -0.00000
     11       6.0522     -0.00000
     12       7.2595     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3640      1.00000
      2      -4.1958      1.00000
      3      -2.1300      1.00000
      4      -0.4349      1.00000
      5       0.2801      1.00000
      6       1.1810      1.00000
      7       2.9856     -0.00705
      8       3.7739     -0.00000
      9       4.5371     -0.00000
     10       5.3125     -0.00000
     11       6.0522     -0.00000
     12       7.2595     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3640      1.00000
      2      -4.1958      1.00000
      3      -2.1300      1.00000
      4      -0.4349      1.00000
      5       0.2801      1.00000
      6       1.1810      1.00000
      7       2.9856     -0.00705
      8       3.7739     -0.00000
      9       4.5371     -0.00000
     10       5.3125     -0.00000
     11       6.0522     -0.00000
     12       7.2595     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3640      1.00000
      2      -4.1958      1.00000
      3      -2.1300      1.00000
      4      -0.4349      1.00000
      5       0.2801      1.00000
      6       1.1810      1.00000
      7       2.9856     -0.00705
      8       3.7739     -0.00000
      9       4.5371     -0.00000
     10       5.3125     -0.00000
     11       6.0522     -0.00000
     12       7.2595     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1809      1.00000
      2      -1.1294      1.00000
      3      -1.1280      1.00000
      4      -0.1116      1.00000
      5      -0.1086      1.00000
      6      -0.0239      1.00000
      7       1.6983      1.00000
      8       1.7137      1.00000
      9       3.1819     -0.00008
     10       4.7526     -0.00000
     11       4.9912     -0.00000
     12       5.0004     -0.00000
 Fermi energy:         2.5779245856

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1429      1.00000
      2      -9.9815      1.00000
      3      -7.9476      1.00000
      4      -5.2772      1.00000
      5      -1.8755      1.00000
      6       2.0929      1.00161
      7       4.5190     -0.00000
      8       6.5317     -0.00000
      9       6.7233     -0.00000
     10      10.7927      0.00000
     11      10.9033      0.00000
     12      15.7366      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3095      1.00000
      2      -9.1463      1.00000
      3      -7.1047      1.00000
      4      -4.4289      1.00000
      5      -1.0481      1.00000
      6       2.8584     -0.03168
      7       5.2102     -0.00000
      8       7.1949     -0.00000
      9       7.3644     -0.00000
     10       9.2686      0.00000
     11      10.0684      0.00000
     12      11.3947      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3095      1.00000
      2      -9.1463      1.00000
      3      -7.1047      1.00000
      4      -4.4289      1.00000
      5      -1.0481      1.00000
      6       2.8584     -0.03168
      7       5.2102     -0.00000
      8       7.1949     -0.00000
      9       7.3644     -0.00000
     10       9.2686      0.00000
     11      10.0684      0.00000
     12      11.3947      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3095      1.00000
      2      -9.1463      1.00000
      3      -7.1047      1.00000
      4      -4.4289      1.00000
      5      -1.0481      1.00000
      6       2.8584     -0.03168
      7       5.2102     -0.00000
      8       7.1949     -0.00000
      9       7.3644     -0.00000
     10       9.2686      0.00000
     11      10.0684      0.00000
     12      11.3947      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8055      1.00000
      2      -6.6325      1.00000
      3      -4.5642      1.00000
      4      -1.9083      1.00000
      5       1.2642      1.00000
      6       2.3128      1.03408
      7       3.4809     -0.00000
      8       5.2012     -0.00000
      9       5.4341     -0.00000
     10       7.3498     -0.00000
     11       7.7836     -0.00000
     12       9.2748      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8055      1.00000
      2      -6.6325      1.00000
      3      -4.5642      1.00000
      4      -1.9083      1.00000
      5       1.2642      1.00000
      6       2.3128      1.03408
      7       3.4809     -0.00000
      8       5.2012     -0.00000
      9       5.4341     -0.00000
     10       7.3498     -0.00000
     11       7.7836     -0.00000
     12       9.2748      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8055      1.00000
      2      -6.6325      1.00000
      3      -4.5642      1.00000
      4      -1.9083      1.00000
      5       1.2642      1.00000
      6       2.3128      1.03408
      7       3.4809     -0.00000
      8       5.2012     -0.00000
      9       5.4341     -0.00000
     10       7.3498     -0.00000
     11       7.7836     -0.00000
     12       9.2748      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6481      1.00000
      2      -3.6023      1.00000
      3      -2.4776      1.00000
      4      -2.4354      1.00000
      5      -0.6892      1.00000
      6       0.1577      1.00000
      7       2.2811      1.02835
      8       2.6433      0.23908
      9       5.2873     -0.00000
     10       5.6746     -0.00000
     11       8.3538      0.00000
     12       9.0123      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6481      1.00000
      2      -3.6023      1.00000
      3      -2.4776      1.00000
      4      -2.4354      1.00000
      5      -0.6892      1.00000
      6       0.1577      1.00000
      7       2.2811      1.02835
      8       2.6433      0.23908
      9       5.2873     -0.00000
     10       5.6746     -0.00000
     11       8.3538      0.00000
     12       9.0123      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6481      1.00000
      2      -3.6023      1.00000
      3      -2.4776      1.00000
      4      -2.4354      1.00000
      5      -0.6892      1.00000
      6       0.1577      1.00000
      7       2.2811      1.02835
      8       2.6433      0.23908
      9       5.2873     -0.00000
     10       5.6746     -0.00000
     11       8.3538      0.00000
     12       9.0123      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6402      1.00000
      2      -7.4723      1.00000
      3      -5.4119      1.00000
      4      -2.7380      1.00000
      5       0.5942      1.00000
      6       4.2073     -0.00000
      7       5.8763     -0.00000
      8       6.3464     -0.00000
      9       6.8824     -0.00000
     10       7.1978     -0.00000
     11       7.3140     -0.00000
     12       8.6693      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6402      1.00000
      2      -7.4723      1.00000
      3      -5.4119      1.00000
      4      -2.7380      1.00000
      5       0.5942      1.00000
      6       4.2073     -0.00000
      7       5.8763     -0.00000
      8       6.3464     -0.00000
      9       6.8824     -0.00000
     10       7.1978     -0.00000
     11       7.3140     -0.00000
     12       8.6693      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6402      1.00000
      2      -7.4723      1.00000
      3      -5.4119      1.00000
      4      -2.7380      1.00000
      5       0.5942      1.00000
      6       4.2073     -0.00000
      7       5.8763     -0.00000
      8       6.3464     -0.00000
      9       6.8824     -0.00000
     10       7.1978     -0.00000
     11       7.3140     -0.00000
     12       8.6693      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2867      1.00000
      2      -4.1133      1.00000
      3      -2.0438      1.00000
      4      -0.3508      1.00000
      5       0.3639      1.00000
      6       1.2985      1.00000
      7       3.0512     -0.00206
      8       3.8578     -0.00000
      9       4.6371     -0.00000
     10       5.3961     -0.00000
     11       6.1532     -0.00000
     12       7.4618     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2867      1.00000
      2      -4.1133      1.00000
      3      -2.0438      1.00000
      4      -0.3508      1.00000
      5       0.3639      1.00000
      6       1.2985      1.00000
      7       3.0512     -0.00206
      8       3.8578     -0.00000
      9       4.6371     -0.00000
     10       5.3961     -0.00000
     11       6.1532     -0.00000
     12       7.4618     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2867      1.00000
      2      -4.1133      1.00000
      3      -2.0438      1.00000
      4      -0.3508      1.00000
      5       0.3639      1.00000
      6       1.2985      1.00000
      7       3.0512     -0.00206
      8       3.8578     -0.00000
      9       4.6371     -0.00000
     10       5.3961     -0.00000
     11       6.1532     -0.00000
     12       7.4618     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2867      1.00000
      2      -4.1133      1.00000
      3      -2.0438      1.00000
      4      -0.3508      1.00000
      5       0.3639      1.00000
      6       1.2985      1.00000
      7       3.0512     -0.00206
      8       3.8578     -0.00000
      9       4.6371     -0.00000
     10       5.3961     -0.00000
     11       6.1532     -0.00000
     12       7.4618     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2867      1.00000
      2      -4.1133      1.00000
      3      -2.0438      1.00000
      4      -0.3508      1.00000
      5       0.3639      1.00000
      6       1.2985      1.00000
      7       3.0512     -0.00206
      8       3.8578     -0.00000
      9       4.6371     -0.00000
     10       5.3961     -0.00000
     11       6.1532     -0.00000
     12       7.4618     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2867      1.00000
      2      -4.1133      1.00000
      3      -2.0438      1.00000
      4      -0.3508      1.00000
      5       0.3639      1.00000
      6       1.2985      1.00000
      7       3.0512     -0.00206
      8       3.8578     -0.00000
      9       4.6371     -0.00000
     10       5.3961     -0.00000
     11       6.1532     -0.00000
     12       7.4618     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1355      1.00000
      2      -1.0476      1.00000
      3      -1.0467      1.00000
      4      -0.0268      1.00000
      5      -0.0237      1.00000
      6       0.0178      1.00000
      7       1.7492      1.00000
      8       1.7632      1.00000
      9       3.2604     -0.00001
     10       4.8532     -0.00000
     11       5.1236     -0.00000
     12       5.1340     -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
  8.088  13.808   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.808  23.566   0.000  -0.003  -0.000   0.000  -0.008  -0.000
  0.000   0.000   1.878   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.879   0.000   0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.774   0.000   0.000
 -0.005  -0.008   0.000   5.470   0.000   0.000  15.781   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.087  13.806   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.806  23.564   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.772  -0.000   0.000
 -0.005  -0.009  -0.000   5.469  -0.000  -0.000  15.779  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.772
 total augmentation occupancy for first ion, spin component:           1
115.887 -61.894  -0.000  -0.289  -0.000   0.000   0.011   0.000
-61.894  33.057   0.000   0.145   0.000  -0.000  -0.005  -0.000
 -0.000   0.000   2.066   0.000  -0.000  -0.320  -0.000   0.000
 -0.289   0.145   0.000   1.655  -0.000  -0.000  -0.254   0.000
 -0.000   0.000  -0.000  -0.000   2.066   0.000   0.000  -0.320
  0.000  -0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
  0.011  -0.005  -0.000  -0.254   0.000   0.000   0.039  -0.000
  0.000  -0.000   0.000   0.000  -0.320  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.049   0.020   0.000   0.139   0.000  -0.000  -0.021  -0.000
  0.020  -0.008  -0.000  -0.074  -0.000   0.000   0.011   0.000
  0.000  -0.000   0.017   0.000   0.000  -0.003  -0.000  -0.000
  0.139  -0.074   0.000   0.166  -0.000  -0.000  -0.024   0.000
  0.000  -0.000   0.000  -0.000   0.017  -0.000   0.000  -0.003
 -0.000   0.000  -0.003  -0.000  -0.000   0.000   0.000   0.000
 -0.021   0.011  -0.000  -0.024   0.000   0.000   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.003   0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.9303: real time     18.0573
    FORNL :  cpu time      0.3047: real time      0.3086
    FORCOR:  cpu time      1.8698: real time      1.8803
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.468E-07 -.925E-06 0.152E+03   0.457E-13 0.279E-13 -.151E+03   0.256E-06 0.866E-06 -.802E+00
   -.117E-05 0.114E-05 0.486E+02   -.117E-12 -.696E-13 -.497E+02   0.134E-05 -.114E-05 0.107E+01
   -.732E-06 0.131E-05 -.488E+02   0.109E-12 0.734E-13 0.498E+02   0.681E-06 -.144E-05 -.104E+01
   0.521E-06 -.574E-06 -.152E+03   -.367E-13 -.269E-13 0.151E+03   -.358E-06 0.485E-06 0.774E+00
 -----------------------------------------------------------------------------------------------
   -.294E-05 0.204E-06 -.202E-01   0.721E-15 0.484E-14 0.568E-13   0.192E-05 -.123E-05 0.384E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000     -0.012483
      1.42873      0.82488      2.36288        -0.000001     -0.000000      0.001359
      2.85746      1.64976      4.77957         0.000001      0.000000      0.003924
      0.00000      0.00000      7.14869         0.000000      0.000000      0.007201
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001     -0.019778


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08987121 eV

  energy  without entropy=      -11.09804878  energy(sigma->0) =      -11.09259707
 
 d Force =-0.7705109E-06[-0.630E-06,-0.911E-06]  d Energy =-0.7308263E-06-0.397E-07
 d Force =-0.9053482E-02[-0.905E-02,-0.905E-02]  d Ewald  =-0.9053482E-02 0.881E-12


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8637: real time      1.8742


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.333E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0274
 eigenvalue spectrum of G is  0.0274


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0053: real time      0.0464
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0164: real time      0.0165
    POTLOK:  cpu time      1.8749: real time      1.8857
    EDDIAG:  cpu time     21.8277: real time     21.9981
    CHARGE:  cpu time      0.0894: real time      0.0903
 writing wavefunctions
     LOOP+:  cpu time    258.6638: real time    260.8284


--------------------------------------- Iteration     51(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6509: real time      0.6558
    SETDIJ:  cpu time      1.2267: real time      1.2322
    TRIAL :  cpu time     21.8967: real time     22.0697
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0889: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time     23.8658: real time     24.0511

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5515326E-03  (-0.1743486E-02)
 number of electron      12.0000000 magnetization       0.2337398
 augmentation part       -0.0035526 magnetization       0.0002338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.45566296
  -Hartree energ DENC   =      -481.94366982
  -exchange      EXHF   =        26.34021922
  -V(xc)+E(xc)   XCENC  =       -66.96141178
  PAW double counting   =     83211.97666511   -83131.20819176
  entropy T*S    EENTRO =         0.00818201
  eigenvalues    EBANDS =       -34.66620657
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08931651 eV

  energy without entropy =      -11.09749852  energy(sigma->0) =      -11.09204385
  exchange ACFDT corr.  =         0.00335917  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6454: real time      0.6506
    SETDIJ:  cpu time      1.2245: real time      1.2297
    TRIAL :  cpu time     21.9044: real time     22.0777
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0894: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time     23.8652: real time     24.0498

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3791451E-03  (-0.5100703E-04)
 number of electron      12.0000000 magnetization       0.2337347
 augmentation part       -0.0035526 magnetization       0.0002335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.45566296
  -Hartree energ DENC   =      -481.92902393
  -exchange      EXHF   =        26.34013779
  -V(xc)+E(xc)   XCENC  =       -66.96144281
  PAW double counting   =     83211.88311256   -83131.11464020
  entropy T*S    EENTRO =         0.00818214
  eigenvalues    EBANDS =       -34.68111719
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08969566 eV

  energy without entropy =      -11.09787779  energy(sigma->0) =      -11.09242304
  exchange ACFDT corr.  =         0.00335873  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6485
    SETDIJ:  cpu time      1.2330: real time      1.2383
    TRIAL :  cpu time     21.9036: real time     22.0772
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0897: real time      0.0906
    --------------------------------------------
      LOOP:  cpu time     23.8713: real time     24.0562

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4680091E-04  (-0.4439532E-03)
 number of electron      12.0000000 magnetization       0.2337320
 augmentation part       -0.0035528 magnetization       0.0002333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.45566296
  -Hartree energ DENC   =      -481.91754938
  -exchange      EXHF   =        26.34005415
  -V(xc)+E(xc)   XCENC  =       -66.96147289
  PAW double counting   =     83211.67412841   -83130.90565433
  entropy T*S    EENTRO =         0.00818266
  eigenvalues    EBANDS =       -34.69252666
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08974246 eV

  energy without entropy =      -11.09792512  energy(sigma->0) =      -11.09247001
  exchange ACFDT corr.  =         0.00335855  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6486
    SETDIJ:  cpu time      1.2304: real time      1.2355
    TRIAL :  cpu time     21.9190: real time     22.0922
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0898: real time      0.0907
    --------------------------------------------
      LOOP:  cpu time     23.8841: real time     24.0686

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7926166E-04  (-0.2721264E-04)
 number of electron      12.0000000 magnetization       0.2337359
 augmentation part       -0.0035530 magnetization       0.0002332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.45566296
  -Hartree energ DENC   =      -481.91564485
  -exchange      EXHF   =        26.34001184
  -V(xc)+E(xc)   XCENC  =       -66.96148864
  PAW double counting   =     83211.52474787   -83130.75627436
  entropy T*S    EENTRO =         0.00818217
  eigenvalues    EBANDS =       -34.69445235
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08982172 eV

  energy without entropy =      -11.09800389  energy(sigma->0) =      -11.09254911
  exchange ACFDT corr.  =         0.00335866  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6493
    SETDIJ:  cpu time      1.2211: real time      1.2265
    TRIAL :  cpu time     21.8898: real time     22.0625
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0894: real time      0.0906
    --------------------------------------------
      LOOP:  cpu time     23.8457: real time     24.0302

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2381345E-04  (-0.1120013E-03)
 number of electron      12.0000000 magnetization       0.2337408
 augmentation part       -0.0035531 magnetization       0.0002333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.45566296
  -Hartree energ DENC   =      -481.91939852
  -exchange      EXHF   =        26.34001834
  -V(xc)+E(xc)   XCENC  =       -66.96148757
  PAW double counting   =     83211.59635648   -83130.82789203
  entropy T*S    EENTRO =         0.00818149
  eigenvalues    EBANDS =       -34.69072050
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08984553 eV

  energy without entropy =      -11.09802702  energy(sigma->0) =      -11.09257270
  exchange ACFDT corr.  =         0.00335856  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6487
    SETDIJ:  cpu time      1.2249: real time      1.2304
    TRIAL :  cpu time     21.8668: real time     22.0401
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.8262: real time     24.0109

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1586678E-04  (-0.1082201E-04)
 number of electron      12.0000000 magnetization       0.2337418
 augmentation part       -0.0035532 magnetization       0.0002333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.45566296
  -Hartree energ DENC   =      -481.92280447
  -exchange      EXHF   =        26.34003857
  -V(xc)+E(xc)   XCENC  =       -66.96148117
  PAW double counting   =     83211.77818641   -83131.00972002
  entropy T*S    EENTRO =         0.00818153
  eigenvalues    EBANDS =       -34.68735832
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08986140 eV

  energy without entropy =      -11.09804293  energy(sigma->0) =      -11.09258858
  exchange ACFDT corr.  =         0.00335841  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6446: real time      0.6497
    SETDIJ:  cpu time      1.2208: real time      1.2261
    TRIAL :  cpu time     21.8737: real time     22.0475
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0894: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time     23.8300: real time     24.0151

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9099429E-05  (-0.2859857E-04)
 number of electron      12.0000000 magnetization       0.2337410
 augmentation part       -0.0035532 magnetization       0.0002333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.45566296
  -Hartree energ DENC   =      -481.92353907
  -exchange      EXHF   =        26.34005021
  -V(xc)+E(xc)   XCENC  =       -66.96147721
  PAW double counting   =     83212.00133728   -83131.23287037
  entropy T*S    EENTRO =         0.00818184
  eigenvalues    EBANDS =       -34.68664897
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08987050 eV

  energy without entropy =      -11.09805234  energy(sigma->0) =      -11.09259778
  exchange ACFDT corr.  =         0.00335844  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6491
    SETDIJ:  cpu time      1.2226: real time      1.2278
    TRIAL :  cpu time     21.8511: real time     22.0245
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.8014: real time     21.9734
    CHARGE:  cpu time      0.0892: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     45.6096: real time     45.9665

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3167544E-05  (-0.3618145E-05)
 number of electron      12.0000000 magnetization       0.2337412
 augmentation part       -0.0035531 magnetization       0.0002334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.45566296
  -Hartree energ DENC   =      -481.92257546
  -exchange      EXHF   =        26.34005354
  -V(xc)+E(xc)   XCENC  =       -66.96147621
  PAW double counting   =     83212.23437376   -83131.46590529
  entropy T*S    EENTRO =         0.00818189
  eigenvalues    EBANDS =       -34.68762086
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08987367 eV

  energy without entropy =      -11.09805556  energy(sigma->0) =      -11.09260096
  exchange ACFDT corr.  =         0.00335854  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.0954


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5919       2 -70.3316       3 -70.3203       4 -70.5687
 
 
 
 E-fermi :   2.5778     XC(G=0):  -4.8093     alpha+bet : -8.1680

 Fermi energy:         2.5777723675

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2375      1.00000
      2     -10.0892      1.00000
      3      -8.0777      1.00000
      4      -5.5087      1.00000
      5      -2.1107      1.00000
      6       1.4054      1.00000
      7       4.4083     -0.00000
      8       6.4618     -0.00000
      9       6.5838     -0.00000
     10      10.6882      0.00000
     11      10.8240      0.00000
     12      15.6911      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4012      1.00000
      2      -9.2492      1.00000
      3      -7.2250      1.00000
      4      -4.6436      1.00000
      5      -1.2497      1.00000
      6       2.2710      1.02611
      7       5.1204     -0.00000
      8       7.1391     -0.00000
      9       7.2464     -0.00000
     10       9.2163      0.00000
     11      10.0152      0.00000
     12      11.3150      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4012      1.00000
      2      -9.2492      1.00000
      3      -7.2250      1.00000
      4      -4.6436      1.00000
      5      -1.2497      1.00000
      6       2.2710      1.02611
      7       5.1204     -0.00000
      8       7.1391     -0.00000
      9       7.2464     -0.00000
     10       9.2163      0.00000
     11      10.0152      0.00000
     12      11.3150      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4012      1.00000
      2      -9.2492      1.00000
      3      -7.2250      1.00000
      4      -4.6436      1.00000
      5      -1.2497      1.00000
      6       2.2710      1.02611
      7       5.1204     -0.00000
      8       7.1391     -0.00000
      9       7.2464     -0.00000
     10       9.2163      0.00000
     11      10.0152      0.00000
     12      11.3150      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8895      1.00000
      2      -6.7245      1.00000
      3      -4.6641      1.00000
      4      -2.0903      1.00000
      5       1.1605      1.00000
      6       2.2106      1.01311
      7       3.4092     -0.00000
      8       4.8861     -0.00000
      9       5.3632     -0.00000
     10       7.3103     -0.00000
     11       7.6729     -0.00000
     12       9.2474      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8895      1.00000
      2      -6.7245      1.00000
      3      -4.6641      1.00000
      4      -2.0903      1.00000
      5       1.1605      1.00000
      6       2.2106      1.01311
      7       3.4092     -0.00000
      8       4.8861     -0.00000
      9       5.3632     -0.00000
     10       7.3103     -0.00000
     11       7.6729     -0.00000
     12       9.2475      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8895      1.00000
      2      -6.7245      1.00000
      3      -4.6641      1.00000
      4      -2.0903      1.00000
      5       1.1605      1.00000
      6       2.2106      1.01311
      7       3.4092     -0.00000
      8       4.8861     -0.00000
      9       5.3632     -0.00000
     10       7.3103     -0.00000
     11       7.6729     -0.00000
     12       9.2475      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7082      1.00000
      2      -3.6884      1.00000
      3      -2.5423      1.00000
      4      -2.5302      1.00000
      5      -0.7676      1.00000
      6       0.0866      1.00000
      7       2.1799      1.00828
      8       2.3988      1.01048
      9       5.2015     -0.00000
     10       5.5727     -0.00000
     11       8.1683      0.00000
     12       8.8190      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7082      1.00000
      2      -3.6884      1.00000
      3      -2.5423      1.00000
      4      -2.5302      1.00000
      5      -0.7676      1.00000
      6       0.0866      1.00000
      7       2.1799      1.00828
      8       2.3988      1.01048
      9       5.2015     -0.00000
     10       5.5727     -0.00000
     11       8.1683      0.00000
     12       8.8190      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7082      1.00000
      2      -3.6884      1.00000
      3      -2.5423      1.00000
      4      -2.5302      1.00000
      5      -0.7676      1.00000
      6       0.0866      1.00000
      7       2.1799      1.00828
      8       2.3988      1.01048
      9       5.2015     -0.00000
     10       5.5727     -0.00000
     11       8.1683      0.00000
     12       8.8190      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7264      1.00000
      2      -7.5669      1.00000
      3      -5.5161      1.00000
      4      -2.9245      1.00000
      5       0.4505      1.00000
      6       3.8116     -0.00000
      7       5.8086     -0.00000
      8       6.2850     -0.00000
      9       6.8434     -0.00000
     10       7.1440     -0.00000
     11       7.2508     -0.00000
     12       8.6471      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7264      1.00000
      2      -7.5669      1.00000
      3      -5.5161      1.00000
      4      -2.9245      1.00000
      5       0.4505      1.00000
      6       3.8116     -0.00000
      7       5.8086     -0.00000
      8       6.2850     -0.00000
      9       6.8434     -0.00000
     10       7.1440     -0.00000
     11       7.2508     -0.00000
     12       8.6471      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7264      1.00000
      2      -7.5669      1.00000
      3      -5.5161      1.00000
      4      -2.9245      1.00000
      5       0.4505      1.00000
      6       3.8116     -0.00000
      7       5.8086     -0.00000
      8       6.2850     -0.00000
      9       6.8434     -0.00000
     10       7.1440     -0.00000
     11       7.2508     -0.00000
     12       8.6471      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3636      1.00000
      2      -4.1952      1.00000
      3      -2.1297      1.00000
      4      -0.4346      1.00000
      5       0.2803      1.00000
      6       1.1812      1.00000
      7       2.9858     -0.00701
      8       3.7741     -0.00000
      9       4.5373     -0.00000
     10       5.3126     -0.00000
     11       6.0524     -0.00000
     12       7.2593     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3636      1.00000
      2      -4.1952      1.00000
      3      -2.1297      1.00000
      4      -0.4346      1.00000
      5       0.2803      1.00000
      6       1.1812      1.00000
      7       2.9858     -0.00701
      8       3.7741     -0.00000
      9       4.5373     -0.00000
     10       5.3126     -0.00000
     11       6.0524     -0.00000
     12       7.2593     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3636      1.00000
      2      -4.1952      1.00000
      3      -2.1297      1.00000
      4      -0.4346      1.00000
      5       0.2803      1.00000
      6       1.1812      1.00000
      7       2.9858     -0.00701
      8       3.7741     -0.00000
      9       4.5373     -0.00000
     10       5.3126     -0.00000
     11       6.0524     -0.00000
     12       7.2593     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3636      1.00000
      2      -4.1952      1.00000
      3      -2.1297      1.00000
      4      -0.4346      1.00000
      5       0.2803      1.00000
      6       1.1812      1.00000
      7       2.9858     -0.00701
      8       3.7741     -0.00000
      9       4.5373     -0.00000
     10       5.3126     -0.00000
     11       6.0524     -0.00000
     12       7.2593     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3636      1.00000
      2      -4.1952      1.00000
      3      -2.1297      1.00000
      4      -0.4346      1.00000
      5       0.2803      1.00000
      6       1.1812      1.00000
      7       2.9858     -0.00701
      8       3.7741     -0.00000
      9       4.5373     -0.00000
     10       5.3126     -0.00000
     11       6.0524     -0.00000
     12       7.2593     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3636      1.00000
      2      -4.1952      1.00000
      3      -2.1297      1.00000
      4      -0.4346      1.00000
      5       0.2803      1.00000
      6       1.1812      1.00000
      7       2.9858     -0.00701
      8       3.7741     -0.00000
      9       4.5373     -0.00000
     10       5.3126     -0.00000
     11       6.0524     -0.00000
     12       7.2593     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1805      1.00000
      2      -1.1285      1.00000
      3      -1.1282      1.00000
      4      -0.1161      1.00000
      5      -0.1031      1.00000
      6      -0.0233      1.00000
      7       1.7016      1.00000
      8       1.7110      1.00000
      9       3.1822     -0.00008
     10       4.7523     -0.00000
     11       4.9950     -0.00000
     12       4.9963     -0.00000
 Fermi energy:         2.5777723675

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1424      1.00000
      2      -9.9810      1.00000
      3      -7.9473      1.00000
      4      -5.2773      1.00000
      5      -1.8754      1.00000
      6       2.0927      1.00160
      7       4.5187     -0.00000
      8       6.5316     -0.00000
      9       6.7230     -0.00000
     10      10.7925      0.00000
     11      10.9033      0.00000
     12      15.7354      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3091      1.00000
      2      -9.1458      1.00000
      3      -7.1044      1.00000
      4      -4.4291      1.00000
      5      -1.0480      1.00000
      6       2.8582     -0.03169
      7       5.2100     -0.00000
      8       7.1948     -0.00000
      9       7.3642     -0.00000
     10       9.2689      0.00000
     11      10.0689      0.00000
     12      11.3945      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3091      1.00000
      2      -9.1458      1.00000
      3      -7.1044      1.00000
      4      -4.4291      1.00000
      5      -1.0480      1.00000
      6       2.8582     -0.03169
      7       5.2100     -0.00000
      8       7.1948     -0.00000
      9       7.3642     -0.00000
     10       9.2689      0.00000
     11      10.0689      0.00000
     12      11.3945      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3091      1.00000
      2      -9.1458      1.00000
      3      -7.1044      1.00000
      4      -4.4291      1.00000
      5      -1.0480      1.00000
      6       2.8582     -0.03169
      7       5.2100     -0.00000
      8       7.1948     -0.00000
      9       7.3642     -0.00000
     10       9.2689      0.00000
     11      10.0689      0.00000
     12      11.3945      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8051      1.00000
      2      -6.6319      1.00000
      3      -4.5638      1.00000
      4      -1.9084      1.00000
      5       1.2644      1.00000
      6       2.3131      1.03416
      7       3.4814     -0.00000
      8       5.2010     -0.00000
      9       5.4343     -0.00000
     10       7.3495     -0.00000
     11       7.7835     -0.00000
     12       9.2747      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8051      1.00000
      2      -6.6319      1.00000
      3      -4.5638      1.00000
      4      -1.9084      1.00000
      5       1.2644      1.00000
      6       2.3131      1.03416
      7       3.4814     -0.00000
      8       5.2010     -0.00000
      9       5.4343     -0.00000
     10       7.3495     -0.00000
     11       7.7835     -0.00000
     12       9.2747      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8051      1.00000
      2      -6.6319      1.00000
      3      -4.5638      1.00000
      4      -1.9084      1.00000
      5       1.2644      1.00000
      6       2.3131      1.03416
      7       3.4814     -0.00000
      8       5.2010     -0.00000
      9       5.4343     -0.00000
     10       7.3495     -0.00000
     11       7.7835     -0.00000
     12       9.2747      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6477      1.00000
      2      -3.6019      1.00000
      3      -2.4771      1.00000
      4      -2.4347      1.00000
      5      -0.6888      1.00000
      6       0.1580      1.00000
      7       2.2810      1.02837
      8       2.6433      0.23856
      9       5.2874     -0.00000
     10       5.6746     -0.00000
     11       8.3536      0.00000
     12       9.0122      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6477      1.00000
      2      -3.6019      1.00000
      3      -2.4771      1.00000
      4      -2.4347      1.00000
      5      -0.6888      1.00000
      6       0.1580      1.00000
      7       2.2810      1.02837
      8       2.6433      0.23857
      9       5.2874     -0.00000
     10       5.6746     -0.00000
     11       8.3536      0.00000
     12       9.0122      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6477      1.00000
      2      -3.6019      1.00000
      3      -2.4771      1.00000
      4      -2.4347      1.00000
      5      -0.6888      1.00000
      6       0.1580      1.00000
      7       2.2810      1.02837
      8       2.6433      0.23856
      9       5.2874     -0.00000
     10       5.6746     -0.00000
     11       8.3536      0.00000
     12       9.0122      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6398      1.00000
      2      -7.4718      1.00000
      3      -5.4116      1.00000
      4      -2.7381      1.00000
      5       0.5943      1.00000
      6       4.2072     -0.00000
      7       5.8765     -0.00000
      8       6.3467     -0.00000
      9       6.8823     -0.00000
     10       7.1980     -0.00000
     11       7.3148     -0.00000
     12       8.6692      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6398      1.00000
      2      -7.4718      1.00000
      3      -5.4116      1.00000
      4      -2.7381      1.00000
      5       0.5943      1.00000
      6       4.2072     -0.00000
      7       5.8765     -0.00000
      8       6.3467     -0.00000
      9       6.8823     -0.00000
     10       7.1980     -0.00000
     11       7.3148     -0.00000
     12       8.6692      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6398      1.00000
      2      -7.4718      1.00000
      3      -5.4116      1.00000
      4      -2.7381      1.00000
      5       0.5943      1.00000
      6       4.2072     -0.00000
      7       5.8765     -0.00000
      8       6.3467     -0.00000
      9       6.8823     -0.00000
     10       7.1980     -0.00000
     11       7.3148     -0.00000
     12       8.6692      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2863      1.00000
      2      -4.1128      1.00000
      3      -2.0435      1.00000
      4      -0.3505      1.00000
      5       0.3641      1.00000
      6       1.2987      1.00000
      7       3.0515     -0.00204
      8       3.8580     -0.00000
      9       4.6374     -0.00000
     10       5.3963     -0.00000
     11       6.1534     -0.00000
     12       7.4616     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2863      1.00000
      2      -4.1128      1.00000
      3      -2.0435      1.00000
      4      -0.3505      1.00000
      5       0.3641      1.00000
      6       1.2987      1.00000
      7       3.0515     -0.00204
      8       3.8580     -0.00000
      9       4.6374     -0.00000
     10       5.3963     -0.00000
     11       6.1534     -0.00000
     12       7.4616     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2863      1.00000
      2      -4.1128      1.00000
      3      -2.0435      1.00000
      4      -0.3505      1.00000
      5       0.3641      1.00000
      6       1.2987      1.00000
      7       3.0515     -0.00204
      8       3.8580     -0.00000
      9       4.6374     -0.00000
     10       5.3963     -0.00000
     11       6.1534     -0.00000
     12       7.4616     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2863      1.00000
      2      -4.1128      1.00000
      3      -2.0435      1.00000
      4      -0.3505      1.00000
      5       0.3641      1.00000
      6       1.2987      1.00000
      7       3.0515     -0.00204
      8       3.8580     -0.00000
      9       4.6374     -0.00000
     10       5.3963     -0.00000
     11       6.1534     -0.00000
     12       7.4616     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2863      1.00000
      2      -4.1128      1.00000
      3      -2.0435      1.00000
      4      -0.3505      1.00000
      5       0.3641      1.00000
      6       1.2987      1.00000
      7       3.0515     -0.00204
      8       3.8580     -0.00000
      9       4.6374     -0.00000
     10       5.3963     -0.00000
     11       6.1534     -0.00000
     12       7.4616     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2863      1.00000
      2      -4.1128      1.00000
      3      -2.0435      1.00000
      4      -0.3505      1.00000
      5       0.3641      1.00000
      6       1.2987      1.00000
      7       3.0515     -0.00204
      8       3.8580     -0.00000
      9       4.6374     -0.00000
     10       5.3963     -0.00000
     11       6.1534     -0.00000
     12       7.4616     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1351      1.00000
      2      -1.0469      1.00000
      3      -1.0466      1.00000
      4      -0.0305      1.00000
      5      -0.0189      1.00000
      6       0.0184      1.00000
      7       1.7516      1.00000
      8       1.7614      1.00000
      9       3.2607     -0.00001
     10       4.8529     -0.00000
     11       5.1284     -0.00000
     12       5.1290     -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
  8.089  13.810  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000
 13.810  23.569  -0.000  -0.003  -0.000  -0.000  -0.008  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.879   0.000   0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.775   0.000   0.000
 -0.005  -0.008   0.000   5.470   0.000   0.000  15.782   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.088  13.808   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.808  23.566   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.773  -0.000   0.000
 -0.005  -0.009  -0.000   5.469   0.000  -0.000  15.780   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.773
 total augmentation occupancy for first ion, spin component:           1
115.880 -61.890  -0.000  -0.289  -0.000   0.000   0.011   0.000
-61.890  33.055   0.000   0.145   0.000  -0.000  -0.005  -0.000
 -0.000   0.000   2.065   0.000  -0.000  -0.320  -0.000   0.000
 -0.289   0.145   0.000   1.655  -0.000  -0.000  -0.254   0.000
 -0.000   0.000  -0.000  -0.000   2.065   0.000   0.000  -0.320
  0.000  -0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
  0.011  -0.005  -0.000  -0.254   0.000   0.000   0.039  -0.000
  0.000  -0.000   0.000   0.000  -0.320  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.049   0.020  -0.000   0.139   0.000   0.000  -0.021  -0.000
  0.020  -0.007   0.000  -0.074  -0.000  -0.000   0.011   0.000
 -0.000   0.000   0.017   0.000   0.000  -0.003  -0.000  -0.000
  0.139  -0.074   0.000   0.166  -0.000  -0.000  -0.024   0.000
  0.000  -0.000   0.000  -0.000   0.017  -0.000   0.000  -0.003
  0.000  -0.000  -0.003  -0.000  -0.000   0.000   0.000   0.000
 -0.021   0.011  -0.000  -0.024   0.000   0.000   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.003   0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.9208: real time     18.0472
    FORNL :  cpu time      0.3055: real time      0.3096
    FORCOR:  cpu time      1.8762: real time      1.8873
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.289E-06 -.695E-06 0.152E+03   0.446E-13 0.265E-13 -.151E+03   0.410E-06 0.665E-06 -.802E+00
   -.278E-06 0.269E-06 0.487E+02   -.113E-12 -.677E-13 -.497E+02   0.385E-06 -.175E-06 0.107E+01
   0.200E-06 0.512E-06 -.488E+02   0.109E-12 0.689E-13 0.498E+02   -.247E-06 -.558E-06 -.104E+01
   0.482E-06 -.199E-06 -.152E+03   -.396E-13 -.228E-13 0.151E+03   -.446E-06 0.110E-06 0.773E+00
 -----------------------------------------------------------------------------------------------
   -.997E-06 -.748E-06 0.245E-01   0.721E-15 0.484E-14 0.000E+00   0.102E-06 0.415E-07 -.382E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.020851
      1.42873      0.82488      2.36298        -0.000001     -0.000000      0.010260
      2.85746      1.64976      4.77980         0.000000      0.000000      0.013031
      0.00000      0.00000      7.14901         0.000001      0.000000     -0.002439
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.020590


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08987367 eV

  energy  without entropy=      -11.09805556  energy(sigma->0) =      -11.09260096
 
 d Force = 0.3257355E-05[ 0.320E-05, 0.332E-05]  d Energy = 0.2453715E-05 0.804E-06
 d Force = 0.5439901E-01[ 0.544E-01, 0.544E-01]  d Ewald  = 0.5439901E-01-0.460E-11


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8632: real time      1.8737


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.136E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0099
 eigenvalue spectrum of G is  0.0099


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      1.0944: real time      1.2054
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0131: real time      0.0131
    POTLOK:  cpu time      1.8721: real time      1.8831
    EDDIAG:  cpu time     21.7824: real time     21.9531
    CHARGE:  cpu time      0.0890: real time      0.0899
 writing wavefunctions
     LOOP+:  cpu time    259.6139: real time    261.7990


--------------------------------------- Iteration     52(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6444: real time      0.6498
    SETDIJ:  cpu time      1.2317: real time      1.2370
    TRIAL :  cpu time     21.8466: real time     22.0186
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0898: real time      0.0908
    --------------------------------------------
      LOOP:  cpu time     23.8152: real time     23.9997

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6243964E-03  (-0.1965875E-02)
 number of electron      12.0000000 magnetization       0.2337442
 augmentation part       -0.0035532 magnetization       0.0002335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.45276612
  -Hartree energ DENC   =      -481.92531650
  -exchange      EXHF   =        26.34007061
  -V(xc)+E(xc)   XCENC  =       -66.96146971
  PAW double counting   =     83212.55325079   -83131.78478077
  entropy T*S    EENTRO =         0.00818250
  eigenvalues    EBANDS =       -34.68137994
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08924610 eV

  energy without entropy =      -11.09742860  energy(sigma->0) =      -11.09197360
  exchange ACFDT corr.  =         0.00335803  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6490
    SETDIJ:  cpu time      1.2215: real time      1.2272
    TRIAL :  cpu time     21.8300: real time     22.0038
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0884: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.7853: real time     23.9718

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4291747E-03  (-0.5257902E-04)
 number of electron      12.0000000 magnetization       0.2337429
 augmentation part       -0.0035531 magnetization       0.0002335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.45276612
  -Hartree energ DENC   =      -481.92102247
  -exchange      EXHF   =        26.34003554
  -V(xc)+E(xc)   XCENC  =       -66.96148054
  PAW double counting   =     83212.59400511   -83131.82553392
  entropy T*S    EENTRO =         0.00818263
  eigenvalues    EBANDS =       -34.68606076
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08967528 eV

  energy without entropy =      -11.09785790  energy(sigma->0) =      -11.09240282
  exchange ACFDT corr.  =         0.00335889  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6444: real time      0.6494
    SETDIJ:  cpu time      1.2206: real time      1.2260
    TRIAL :  cpu time     21.8814: real time     22.0557
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0897: real time      0.0906
    --------------------------------------------
      LOOP:  cpu time     23.8374: real time     24.0231

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4859451E-04  (-0.5031690E-03)
 number of electron      12.0000000 magnetization       0.2337469
 augmentation part       -0.0035530 magnetization       0.0002336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.45276612
  -Hartree energ DENC   =      -481.91764280
  -exchange      EXHF   =        26.34002238
  -V(xc)+E(xc)   XCENC  =       -66.96148555
  PAW double counting   =     83212.76684511   -83131.99837161
  entropy T*S    EENTRO =         0.00818180
  eigenvalues    EBANDS =       -34.68947330
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08972387 eV

  energy without entropy =      -11.09790567  energy(sigma->0) =      -11.09245114
  exchange ACFDT corr.  =         0.00335889  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6441: real time      0.6488
    SETDIJ:  cpu time      1.2255: real time      1.2310
    TRIAL :  cpu time     21.8537: real time     22.0274
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0896: real time      0.0905
    --------------------------------------------
      LOOP:  cpu time     23.8141: real time     23.9991

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9339176E-04  (-0.2637192E-04)
 number of electron      12.0000000 magnetization       0.2337480
 augmentation part       -0.0035528 magnetization       0.0002337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.45276612
  -Hartree energ DENC   =      -481.91721371
  -exchange      EXHF   =        26.34002489
  -V(xc)+E(xc)   XCENC  =       -66.96148556
  PAW double counting   =     83213.02107655   -83132.25260329
  entropy T*S    EENTRO =         0.00818186
  eigenvalues    EBANDS =       -34.68999722
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08981726 eV

  energy without entropy =      -11.09799912  energy(sigma->0) =      -11.09254455
  exchange ACFDT corr.  =         0.00335864  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6489
    SETDIJ:  cpu time      1.2214: real time      1.2267
    TRIAL :  cpu time     21.9204: real time     22.0952
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0894: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time     23.8765: real time     24.0626

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2340465E-04  (-0.1286100E-03)
 number of electron      12.0000000 magnetization       0.2337474
 augmentation part       -0.0035527 magnetization       0.0002337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.45276612
  -Hartree energ DENC   =      -481.91868546
  -exchange      EXHF   =        26.34003013
  -V(xc)+E(xc)   XCENC  =       -66.96148374
  PAW double counting   =     83213.24181117   -83132.47333994
  entropy T*S    EENTRO =         0.00818233
  eigenvalues    EBANDS =       -34.68855396
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08984067 eV

  energy without entropy =      -11.09802299  energy(sigma->0) =      -11.09256811
  exchange ACFDT corr.  =         0.00335871  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6488
    SETDIJ:  cpu time      1.2216: real time      1.2274
    TRIAL :  cpu time     21.8709: real time     22.0444
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0892: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.8269: real time     24.0121

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1966610E-04  (-0.1062252E-04)
 number of electron      12.0000000 magnetization       0.2337482
 augmentation part       -0.0035526 magnetization       0.0002337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.45276612
  -Hartree energ DENC   =      -481.91990519
  -exchange      EXHF   =        26.34003139
  -V(xc)+E(xc)   XCENC  =       -66.96148298
  PAW double counting   =     83213.41569041   -83132.64721807
  entropy T*S    EENTRO =         0.00818232
  eigenvalues    EBANDS =       -34.68735748
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08986033 eV

  energy without entropy =      -11.09804265  energy(sigma->0) =      -11.09258777
  exchange ACFDT corr.  =         0.00335891  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6443: real time      0.6498
    SETDIJ:  cpu time      1.2203: real time      1.2253
    TRIAL :  cpu time     21.8592: real time     22.0324
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0903: real time      0.0912
    --------------------------------------------
      LOOP:  cpu time     23.8155: real time     24.0001

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9086449E-05  (-0.3304636E-04)
 number of electron      12.0000000 magnetization       0.2337492
 augmentation part       -0.0035525 magnetization       0.0002338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.45276612
  -Hartree energ DENC   =      -481.92006242
  -exchange      EXHF   =        26.34003375
  -V(xc)+E(xc)   XCENC  =       -66.96148219
  PAW double counting   =     83213.59863068   -83132.83015835
  entropy T*S    EENTRO =         0.00818215
  eigenvalues    EBANDS =       -34.68721248
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08986942 eV

  energy without entropy =      -11.09805157  energy(sigma->0) =      -11.09259680
  exchange ACFDT corr.  =         0.00335893  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6441: real time      0.6489
    SETDIJ:  cpu time      1.2267: real time      1.2323
    TRIAL :  cpu time     21.8490: real time     22.0232
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.7124: real time     21.8865
    CHARGE:  cpu time      0.0891: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     45.5229: real time     45.8824

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4124930E-05  (-0.3622315E-05)
 number of electron      12.0000000 magnetization       0.2337490
 augmentation part       -0.0035524 magnetization       0.0002338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.45276612
  -Hartree energ DENC   =      -481.91956501
  -exchange      EXHF   =        26.34003385
  -V(xc)+E(xc)   XCENC  =       -66.96148209
  PAW double counting   =     83213.76730253   -83132.99883335
  entropy T*S    EENTRO =         0.00818224
  eigenvalues    EBANDS =       -34.68771172
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08987355 eV

  energy without entropy =      -11.09805578  energy(sigma->0) =      -11.09260096
  exchange ACFDT corr.  =         0.00335888  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.0757


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5617       2 -70.3174       3 -70.3346       4 -70.5988
 
 
 
 E-fermi :   2.5777     XC(G=0):  -4.8093     alpha+bet : -8.1680

 Fermi energy:         2.5777332205

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2374      1.00000
      2     -10.0894      1.00000
      3      -8.0778      1.00000
      4      -5.5087      1.00000
      5      -2.1107      1.00000
      6       1.4053      1.00000
      7       4.4083     -0.00000
      8       6.4619     -0.00000
      9       6.5838     -0.00000
     10      10.6883      0.00000
     11      10.8240      0.00000
     12      15.6916      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4010      1.00000
      2      -9.2494      1.00000
      3      -7.2251      1.00000
      4      -4.6436      1.00000
      5      -1.2497      1.00000
      6       2.2709      1.02611
      7       5.1205     -0.00000
      8       7.1391     -0.00000
      9       7.2465     -0.00000
     10       9.2165      0.00000
     11      10.0150      0.00000
     12      11.3151      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4010      1.00000
      2      -9.2494      1.00000
      3      -7.2251      1.00000
      4      -4.6436      1.00000
      5      -1.2497      1.00000
      6       2.2709      1.02611
      7       5.1205     -0.00000
      8       7.1391     -0.00000
      9       7.2465     -0.00000
     10       9.2165      0.00000
     11      10.0150      0.00000
     12      11.3151      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4010      1.00000
      2      -9.2494      1.00000
      3      -7.2251      1.00000
      4      -4.6436      1.00000
      5      -1.2497      1.00000
      6       2.2709      1.02611
      7       5.1205     -0.00000
      8       7.1391     -0.00000
      9       7.2465     -0.00000
     10       9.2165      0.00000
     11      10.0150      0.00000
     12      11.3151      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8893      1.00000
      2      -6.7246      1.00000
      3      -4.6642      1.00000
      4      -2.0903      1.00000
      5       1.1605      1.00000
      6       2.2108      1.01311
      7       3.4090     -0.00000
      8       4.8860     -0.00000
      9       5.3631     -0.00000
     10       7.3103     -0.00000
     11       7.6729     -0.00000
     12       9.2475      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8893      1.00000
      2      -6.7246      1.00000
      3      -4.6642      1.00000
      4      -2.0903      1.00000
      5       1.1605      1.00000
      6       2.2108      1.01311
      7       3.4090     -0.00000
      8       4.8860     -0.00000
      9       5.3631     -0.00000
     10       7.3103     -0.00000
     11       7.6729     -0.00000
     12       9.2475      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8893      1.00000
      2      -6.7246      1.00000
      3      -4.6642      1.00000
      4      -2.0903      1.00000
      5       1.1605      1.00000
      6       2.2108      1.01311
      7       3.4090     -0.00000
      8       4.8860     -0.00000
      9       5.3631     -0.00000
     10       7.3103     -0.00000
     11       7.6729     -0.00000
     12       9.2475      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7080      1.00000
      2      -3.6883      1.00000
      3      -2.5417      1.00000
      4      -2.5311      1.00000
      5      -0.7677      1.00000
      6       0.0865      1.00000
      7       2.1800      1.00828
      8       2.3988      1.01051
      9       5.2014     -0.00000
     10       5.5727     -0.00000
     11       8.1682      0.00000
     12       8.8190      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7080      1.00000
      2      -3.6883      1.00000
      3      -2.5417      1.00000
      4      -2.5311      1.00000
      5      -0.7677      1.00000
      6       0.0865      1.00000
      7       2.1800      1.00828
      8       2.3988      1.01051
      9       5.2014     -0.00000
     10       5.5727     -0.00000
     11       8.1682      0.00000
     12       8.8190      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7080      1.00000
      2      -3.6883      1.00000
      3      -2.5417      1.00000
      4      -2.5311      1.00000
      5      -0.7677      1.00000
      6       0.0865      1.00000
      7       2.1800      1.00828
      8       2.3988      1.01051
      9       5.2014     -0.00000
     10       5.5727     -0.00000
     11       8.1682      0.00000
     12       8.8190      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7263      1.00000
      2      -7.5671      1.00000
      3      -5.5162      1.00000
      4      -2.9245      1.00000
      5       0.4505      1.00000
      6       3.8116     -0.00000
      7       5.8087     -0.00000
      8       6.2852     -0.00000
      9       6.8435     -0.00000
     10       7.1442     -0.00000
     11       7.2502     -0.00000
     12       8.6470      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7263      1.00000
      2      -7.5671      1.00000
      3      -5.5162      1.00000
      4      -2.9245      1.00000
      5       0.4505      1.00000
      6       3.8116     -0.00000
      7       5.8087     -0.00000
      8       6.2852     -0.00000
      9       6.8435     -0.00000
     10       7.1442     -0.00000
     11       7.2502     -0.00000
     12       8.6470      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7263      1.00000
      2      -7.5671      1.00000
      3      -5.5162      1.00000
      4      -2.9245      1.00000
      5       0.4505      1.00000
      6       3.8116     -0.00000
      7       5.8087     -0.00000
      8       6.2852     -0.00000
      9       6.8435     -0.00000
     10       7.1442     -0.00000
     11       7.2502     -0.00000
     12       8.6470      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3634      1.00000
      2      -4.1954      1.00000
      3      -2.1298      1.00000
      4      -0.4344      1.00000
      5       0.2802      1.00000
      6       1.1812      1.00000
      7       2.9857     -0.00700
      8       3.7741     -0.00000
      9       4.5374     -0.00000
     10       5.3126     -0.00000
     11       6.0523     -0.00000
     12       7.2592     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3634      1.00000
      2      -4.1954      1.00000
      3      -2.1298      1.00000
      4      -0.4344      1.00000
      5       0.2802      1.00000
      6       1.1812      1.00000
      7       2.9857     -0.00701
      8       3.7741     -0.00000
      9       4.5374     -0.00000
     10       5.3126     -0.00000
     11       6.0523     -0.00000
     12       7.2592     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3634      1.00000
      2      -4.1954      1.00000
      3      -2.1298      1.00000
      4      -0.4344      1.00000
      5       0.2802      1.00000
      6       1.1812      1.00000
      7       2.9857     -0.00700
      8       3.7741     -0.00000
      9       4.5374     -0.00000
     10       5.3126     -0.00000
     11       6.0523     -0.00000
     12       7.2592     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3634      1.00000
      2      -4.1954      1.00000
      3      -2.1298      1.00000
      4      -0.4344      1.00000
      5       0.2802      1.00000
      6       1.1812      1.00000
      7       2.9857     -0.00700
      8       3.7741     -0.00000
      9       4.5374     -0.00000
     10       5.3126     -0.00000
     11       6.0523     -0.00000
     12       7.2592     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3634      1.00000
      2      -4.1954      1.00000
      3      -2.1298      1.00000
      4      -0.4344      1.00000
      5       0.2802      1.00000
      6       1.1812      1.00000
      7       2.9857     -0.00700
      8       3.7741     -0.00000
      9       4.5374     -0.00000
     10       5.3126     -0.00000
     11       6.0523     -0.00000
     12       7.2592     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3634      1.00000
      2      -4.1954      1.00000
      3      -2.1298      1.00000
      4      -0.4344      1.00000
      5       0.2802      1.00000
      6       1.1812      1.00000
      7       2.9857     -0.00701
      8       3.7741     -0.00000
      9       4.5374     -0.00000
     10       5.3126     -0.00000
     11       6.0523     -0.00000
     12       7.2592     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1803      1.00000
      2      -1.1290      1.00000
      3      -1.1275      1.00000
      4      -0.1118      1.00000
      5      -0.1077      1.00000
      6      -0.0235      1.00000
      7       1.6977      1.00000
      8       1.7148      1.00000
      9       3.1820     -0.00008
     10       4.7524     -0.00000
     11       4.9907     -0.00000
     12       5.0005     -0.00000
 Fermi energy:         2.5777332205

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1423      1.00000
      2      -9.9811      1.00000
      3      -7.9474      1.00000
      4      -5.2773      1.00000
      5      -1.8754      1.00000
      6       2.0926      1.00160
      7       4.5187     -0.00000
      8       6.5316     -0.00000
      9       6.7230     -0.00000
     10      10.7925      0.00000
     11      10.9032      0.00000
     12      15.7371      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3090      1.00000
      2      -9.1460      1.00000
      3      -7.1045      1.00000
      4      -4.4290      1.00000
      5      -1.0480      1.00000
      6       2.8581     -0.03169
      7       5.2100     -0.00000
      8       7.1948     -0.00000
      9       7.3642     -0.00000
     10       9.2691      0.00000
     11      10.0687      0.00000
     12      11.3946      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3090      1.00000
      2      -9.1460      1.00000
      3      -7.1045      1.00000
      4      -4.4290      1.00000
      5      -1.0480      1.00000
      6       2.8581     -0.03169
      7       5.2100     -0.00000
      8       7.1948     -0.00000
      9       7.3642     -0.00000
     10       9.2691      0.00000
     11      10.0687      0.00000
     12      11.3946      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3090      1.00000
      2      -9.1460      1.00000
      3      -7.1045      1.00000
      4      -4.4290      1.00000
      5      -1.0480      1.00000
      6       2.8581     -0.03169
      7       5.2100     -0.00000
      8       7.1948     -0.00000
      9       7.3642     -0.00000
     10       9.2691      0.00000
     11      10.0687      0.00000
     12      11.3946      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8049      1.00000
      2      -6.6321      1.00000
      3      -4.5639      1.00000
      4      -1.9084      1.00000
      5       1.2644      1.00000
      6       2.3133      1.03416
      7       3.4812     -0.00000
      8       5.2010     -0.00000
      9       5.4342     -0.00000
     10       7.3495     -0.00000
     11       7.7835     -0.00000
     12       9.2747      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8049      1.00000
      2      -6.6321      1.00000
      3      -4.5639      1.00000
      4      -1.9084      1.00000
      5       1.2644      1.00000
      6       2.3133      1.03416
      7       3.4812     -0.00000
      8       5.2010     -0.00000
      9       5.4342     -0.00000
     10       7.3495     -0.00000
     11       7.7835     -0.00000
     12       9.2747      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8049      1.00000
      2      -6.6321      1.00000
      3      -4.5639      1.00000
      4      -1.9084      1.00000
      5       1.2644      1.00000
      6       2.3133      1.03416
      7       3.4812     -0.00000
      8       5.2010     -0.00000
      9       5.4342     -0.00000
     10       7.3495     -0.00000
     11       7.7835     -0.00000
     12       9.2747      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6475      1.00000
      2      -3.6018      1.00000
      3      -2.4772      1.00000
      4      -2.4350      1.00000
      5      -0.6889      1.00000
      6       0.1579      1.00000
      7       2.2810      1.02837
      8       2.6433      0.23851
      9       5.2874     -0.00000
     10       5.6746     -0.00000
     11       8.3535      0.00000
     12       9.0122      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6475      1.00000
      2      -3.6018      1.00000
      3      -2.4772      1.00000
      4      -2.4350      1.00000
      5      -0.6889      1.00000
      6       0.1579      1.00000
      7       2.2810      1.02837
      8       2.6433      0.23851
      9       5.2874     -0.00000
     10       5.6746     -0.00000
     11       8.3535      0.00000
     12       9.0122      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6475      1.00000
      2      -3.6018      1.00000
      3      -2.4772      1.00000
      4      -2.4350      1.00000
      5      -0.6889      1.00000
      6       0.1579      1.00000
      7       2.2810      1.02837
      8       2.6433      0.23851
      9       5.2874     -0.00000
     10       5.6746     -0.00000
     11       8.3535      0.00000
     12       9.0122      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6396      1.00000
      2      -7.4719      1.00000
      3      -5.4117      1.00000
      4      -2.7381      1.00000
      5       0.5943      1.00000
      6       4.2071     -0.00000
      7       5.8766     -0.00000
      8       6.3469     -0.00000
      9       6.8823     -0.00000
     10       7.1981     -0.00000
     11       7.3143     -0.00000
     12       8.6691      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6396      1.00000
      2      -7.4719      1.00000
      3      -5.4117      1.00000
      4      -2.7381      1.00000
      5       0.5943      1.00000
      6       4.2071     -0.00000
      7       5.8766     -0.00000
      8       6.3469     -0.00000
      9       6.8823     -0.00000
     10       7.1981     -0.00000
     11       7.3143     -0.00000
     12       8.6691      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6396      1.00000
      2      -7.4719      1.00000
      3      -5.4117      1.00000
      4      -2.7381      1.00000
      5       0.5943      1.00000
      6       4.2071     -0.00000
      7       5.8766     -0.00000
      8       6.3469     -0.00000
      9       6.8823     -0.00000
     10       7.1981     -0.00000
     11       7.3143     -0.00000
     12       8.6691      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2861      1.00000
      2      -4.1129      1.00000
      3      -2.0436      1.00000
      4      -0.3503      1.00000
      5       0.3641      1.00000
      6       1.2987      1.00000
      7       3.0514     -0.00204
      8       3.8580     -0.00000
      9       4.6375     -0.00000
     10       5.3962     -0.00000
     11       6.1533     -0.00000
     12       7.4615     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2861      1.00000
      2      -4.1129      1.00000
      3      -2.0436      1.00000
      4      -0.3503      1.00000
      5       0.3641      1.00000
      6       1.2987      1.00000
      7       3.0514     -0.00204
      8       3.8580     -0.00000
      9       4.6375     -0.00000
     10       5.3962     -0.00000
     11       6.1533     -0.00000
     12       7.4615     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2861      1.00000
      2      -4.1129      1.00000
      3      -2.0436      1.00000
      4      -0.3503      1.00000
      5       0.3641      1.00000
      6       1.2987      1.00000
      7       3.0514     -0.00204
      8       3.8580     -0.00000
      9       4.6375     -0.00000
     10       5.3962     -0.00000
     11       6.1533     -0.00000
     12       7.4615     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2861      1.00000
      2      -4.1129      1.00000
      3      -2.0436      1.00000
      4      -0.3503      1.00000
      5       0.3641      1.00000
      6       1.2987      1.00000
      7       3.0514     -0.00204
      8       3.8580     -0.00000
      9       4.6375     -0.00000
     10       5.3962     -0.00000
     11       6.1533     -0.00000
     12       7.4615     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2861      1.00000
      2      -4.1129      1.00000
      3      -2.0436      1.00000
      4      -0.3503      1.00000
      5       0.3641      1.00000
      6       1.2987      1.00000
      7       3.0514     -0.00204
      8       3.8580     -0.00000
      9       4.6375     -0.00000
     10       5.3962     -0.00000
     11       6.1533     -0.00000
     12       7.4615     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2861      1.00000
      2      -4.1129      1.00000
      3      -2.0436      1.00000
      4      -0.3503      1.00000
      5       0.3641      1.00000
      6       1.2987      1.00000
      7       3.0514     -0.00204
      8       3.8580     -0.00000
      9       4.6375     -0.00000
     10       5.3962     -0.00000
     11       6.1533     -0.00000
     12       7.4615     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1349      1.00000
      2      -1.0470      1.00000
      3      -1.0461      1.00000
      4      -0.0269      1.00000
      5      -0.0228      1.00000
      6       0.0182      1.00000
      7       1.7486      1.00000
      8       1.7643      1.00000
      9       3.2605     -0.00001
     10       4.8530     -0.00000
     11       5.1231     -0.00000
     12       5.1342     -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
  8.088  13.808   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.808  23.566   0.000  -0.003  -0.000   0.000  -0.008  -0.000
  0.000   0.000   1.878   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.879   0.000   0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.774   0.000   0.000
 -0.005  -0.008   0.000   5.470   0.000   0.000  15.781   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.087  13.806   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.806  23.563   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.772  -0.000   0.000
 -0.005  -0.009  -0.000   5.469  -0.000  -0.000  15.779  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.772
 total augmentation occupancy for first ion, spin component:           1
115.888 -61.894  -0.000  -0.290  -0.000   0.000   0.011   0.000
-61.894  33.057   0.000   0.146   0.000  -0.000  -0.005  -0.000
 -0.000   0.000   2.066   0.000  -0.000  -0.320  -0.000   0.000
 -0.290   0.146   0.000   1.655  -0.000  -0.000  -0.254   0.000
 -0.000   0.000  -0.000  -0.000   2.066   0.000   0.000  -0.320
  0.000  -0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
  0.011  -0.005  -0.000  -0.254   0.000   0.000   0.039  -0.000
  0.000  -0.000   0.000   0.000  -0.320  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.049   0.020   0.000   0.139   0.000  -0.000  -0.021  -0.000
  0.020  -0.008  -0.000  -0.074  -0.000   0.000   0.011   0.000
  0.000  -0.000   0.017   0.000   0.000  -0.003  -0.000  -0.000
  0.139  -0.074   0.000   0.166  -0.000  -0.000  -0.024   0.000
  0.000  -0.000   0.000  -0.000   0.017  -0.000   0.000  -0.003
 -0.000   0.000  -0.003  -0.000  -0.000   0.000   0.000   0.000
 -0.021   0.011  -0.000  -0.024   0.000   0.000   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.003   0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.8985: real time     18.0256
    FORNL :  cpu time      0.3037: real time      0.3077
    FORCOR:  cpu time      1.8727: real time      1.8831
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.279E-06 -.618E-06 0.152E+03   0.449E-13 0.264E-13 -.151E+03   0.427E-06 0.590E-06 -.801E+00
   -.592E-06 0.125E-05 0.486E+02   -.118E-12 -.665E-13 -.497E+02   0.757E-06 -.130E-05 0.107E+01
   -.250E-07 0.150E-05 -.488E+02   0.115E-12 0.680E-13 0.498E+02   -.271E-08 -.165E-05 -.104E+01
   0.490E-06 -.162E-06 -.152E+03   -.408E-13 -.230E-13 0.151E+03   -.401E-06 0.107E-06 0.774E+00
 -----------------------------------------------------------------------------------------------
   -.167E-05 0.139E-05 -.234E-01   0.721E-15 0.484E-14 0.000E+00   0.780E-06 -.225E-05 0.373E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.011241
      1.42873      0.82488      2.36299        -0.000000     -0.000000      0.000756
      2.85746      1.64976      4.77982         0.000000      0.000000      0.003259
      0.00000      0.00000      7.14902         0.000000      0.000000      0.007226
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001     -0.022970


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08987355 eV

  energy  without entropy=      -11.09805578  energy(sigma->0) =      -11.09260096
 
 d Force = 0.2541457E-06[ 0.189E-06, 0.319E-06]  d Energy =-0.1208537E-06 0.375E-06
 d Force = 0.2896836E-02[ 0.290E-02, 0.290E-02]  d Ewald  = 0.2896836E-02 0.395E-11


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8663: real time      1.8767


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.306E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0096
 eigenvalue spectrum of G is  0.0096


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0053: real time      0.0502
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0166: real time      0.0166
    POTLOK:  cpu time      1.8749: real time      1.8858
    EDDIAG:  cpu time     21.8890: real time     22.0634
    CHARGE:  cpu time      0.0887: real time      0.0896
 writing wavefunctions
     LOOP+:  cpu time    258.3070: real time    260.4306


--------------------------------------- Iteration     53(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6448: real time      0.6500
    SETDIJ:  cpu time      1.2273: real time      1.2326
    TRIAL :  cpu time     21.8953: real time     22.0709
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0893: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.8593: real time     24.0472

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7252790E-03  (-0.2289678E-02)
 number of electron      12.0000000 magnetization       0.2337957
 augmentation part       -0.0035545 magnetization       0.0002339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.40215925
  -Hartree energ DENC   =      -481.89161343
  -exchange      EXHF   =        26.33986019
  -V(xc)+E(xc)   XCENC  =       -66.96153688
  PAW double counting   =     83212.15454727   -83131.38604915
  entropy T*S    EENTRO =         0.00818613
  eigenvalues    EBANDS =       -34.66413175
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08914414 eV

  energy without entropy =      -11.09733027  energy(sigma->0) =      -11.09187285
  exchange ACFDT corr.  =         0.00336315  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6487
    SETDIJ:  cpu time      1.2290: real time      1.2346
    TRIAL :  cpu time     21.9005: real time     22.0751
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0894: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.8638: real time     24.0502

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4984275E-03  (-0.6504673E-04)
 number of electron      12.0000000 magnetization       0.2337910
 augmentation part       -0.0035546 magnetization       0.0002337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.40215925
  -Hartree energ DENC   =      -481.87780281
  -exchange      EXHF   =        26.33978608
  -V(xc)+E(xc)   XCENC  =       -66.96156535
  PAW double counting   =     83212.15260063   -83131.38411447
  entropy T*S    EENTRO =         0.00818628
  eigenvalues    EBANDS =       -34.67832518
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08964257 eV

  energy without entropy =      -11.09782885  energy(sigma->0) =      -11.09237133
  exchange ACFDT corr.  =         0.00336275  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6482
    SETDIJ:  cpu time      1.2320: real time      1.2378
    TRIAL :  cpu time     21.8846: real time     22.0592
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0895: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.8503: real time     24.0370

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5986527E-04  (-0.5839579E-03)
 number of electron      12.0000000 magnetization       0.2337880
 augmentation part       -0.0035548 magnetization       0.0002335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.40215925
  -Hartree energ DENC   =      -481.86699218
  -exchange      EXHF   =        26.33970867
  -V(xc)+E(xc)   XCENC  =       -66.96159310
  PAW double counting   =     83211.96115610   -83131.19266692
  entropy T*S    EENTRO =         0.00818696
  eigenvalues    EBANDS =       -34.68909369
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08970243 eV

  energy without entropy =      -11.09788940  energy(sigma->0) =      -11.09243142
  exchange ACFDT corr.  =         0.00336260  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6488
    SETDIJ:  cpu time      1.2208: real time      1.2261
    TRIAL :  cpu time     21.8767: real time     22.0516
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0895: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.8315: real time     24.0183

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1054377E-03  (-0.3421150E-04)
 number of electron      12.0000000 magnetization       0.2337919
 augmentation part       -0.0035549 magnetization       0.0002334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.40215925
  -Hartree energ DENC   =      -481.86515064
  -exchange      EXHF   =        26.33966765
  -V(xc)+E(xc)   XCENC  =       -66.96160807
  PAW double counting   =     83211.81145857   -83131.04296823
  entropy T*S    EENTRO =         0.00818650
  eigenvalues    EBANDS =       -34.69098652
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08980787 eV

  energy without entropy =      -11.09799437  energy(sigma->0) =      -11.09253670
  exchange ACFDT corr.  =         0.00336277  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6491
    SETDIJ:  cpu time      1.2201: real time      1.2258
    TRIAL :  cpu time     21.8916: real time     22.0678
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0890: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.8458: real time     24.0340

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3006755E-04  (-0.1478519E-03)
 number of electron      12.0000000 magnetization       0.2337969
 augmentation part       -0.0035550 magnetization       0.0002334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.40215925
  -Hartree energ DENC   =      -481.86864718
  -exchange      EXHF   =        26.33967340
  -V(xc)+E(xc)   XCENC  =       -66.96160717
  PAW double counting   =     83211.88386800   -83131.11538564
  entropy T*S    EENTRO =         0.00818579
  eigenvalues    EBANDS =       -34.68751825
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08983794 eV

  energy without entropy =      -11.09802372  energy(sigma->0) =      -11.09256653
  exchange ACFDT corr.  =         0.00336268  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6441: real time      0.6490
    SETDIJ:  cpu time      1.2285: real time      1.2344
    TRIAL :  cpu time     21.8733: real time     22.0480
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0889: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     23.8363: real time     24.0227

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2150208E-04  (-0.1354847E-04)
 number of electron      12.0000000 magnetization       0.2337979
 augmentation part       -0.0035551 magnetization       0.0002334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.40215925
  -Hartree energ DENC   =      -481.87183990
  -exchange      EXHF   =        26.33969208
  -V(xc)+E(xc)   XCENC  =       -66.96160164
  PAW double counting   =     83212.06319405   -83131.29471026
  entropy T*S    EENTRO =         0.00818583
  eigenvalues    EBANDS =       -34.68437196
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08985944 eV

  energy without entropy =      -11.09804527  energy(sigma->0) =      -11.09258805
  exchange ACFDT corr.  =         0.00336252  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6441: real time      0.6492
    SETDIJ:  cpu time      1.2203: real time      1.2257
    TRIAL :  cpu time     21.9053: real time     22.0788
    CORREC:  cpu time      0.0009: real time      0.0008
    CHARGE:  cpu time      0.0894: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time     23.8607: real time     24.0457

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1146396E-04  (-0.3788911E-04)
 number of electron      12.0000000 magnetization       0.2337970
 augmentation part       -0.0035551 magnetization       0.0002334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.40215925
  -Hartree energ DENC   =      -481.87254660
  -exchange      EXHF   =        26.33970241
  -V(xc)+E(xc)   XCENC  =       -66.96159818
  PAW double counting   =     83212.25550785   -83131.48702341
  entropy T*S    EENTRO =         0.00818617
  eigenvalues    EBANDS =       -34.68369122
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08987091 eV

  energy without entropy =      -11.09805708  energy(sigma->0) =      -11.09259963
  exchange ACFDT corr.  =         0.00336256  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6484
    SETDIJ:  cpu time      1.2223: real time      1.2276
    TRIAL :  cpu time     21.8771: real time     22.0506
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.7675: real time     21.9397
    CHARGE:  cpu time      0.0891: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     45.6006: real time     45.9577

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4414382E-05  (-0.4518510E-05)
 number of electron      12.0000000 magnetization       0.2337972
 augmentation part       -0.0035550 magnetization       0.0002335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.40215925
  -Hartree energ DENC   =      -481.87164039
  -exchange      EXHF   =        26.33970525
  -V(xc)+E(xc)   XCENC  =       -66.96159742
  PAW double counting   =     83212.45121405   -83131.68272786
  entropy T*S    EENTRO =         0.00818622
  eigenvalues    EBANDS =       -34.68460625
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08987532 eV

  energy without entropy =      -11.09806154  energy(sigma->0) =      -11.09260406
  exchange ACFDT corr.  =         0.00336267  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.0904


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5939       2 -70.3324       3 -70.3192       4 -70.5665
 
 
 
 E-fermi :   2.5776     XC(G=0):  -4.8094     alpha+bet : -8.1680

 Fermi energy:         2.5775860900

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2370      1.00000
      2     -10.0889      1.00000
      3      -8.0775      1.00000
      4      -5.5089      1.00000
      5      -2.1107      1.00000
      6       1.4051      1.00000
      7       4.4081     -0.00000
      8       6.4617     -0.00000
      9       6.5835     -0.00000
     10      10.6880      0.00000
     11      10.8239      0.00000
     12      15.6915      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4007      1.00000
      2      -9.2489      1.00000
      3      -7.2248      1.00000
      4      -4.6437      1.00000
      5      -1.2496      1.00000
      6       2.2707      1.02609
      7       5.1202     -0.00000
      8       7.1389     -0.00000
      9       7.2462     -0.00000
     10       9.2167      0.00000
     11      10.0155      0.00000
     12      11.3149      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4007      1.00000
      2      -9.2489      1.00000
      3      -7.2248      1.00000
      4      -4.6437      1.00000
      5      -1.2496      1.00000
      6       2.2707      1.02609
      7       5.1202     -0.00000
      8       7.1389     -0.00000
      9       7.2462     -0.00000
     10       9.2167      0.00000
     11      10.0155      0.00000
     12      11.3149      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4007      1.00000
      2      -9.2489      1.00000
      3      -7.2248      1.00000
      4      -4.6437      1.00000
      5      -1.2496      1.00000
      6       2.2707      1.02609
      7       5.1202     -0.00000
      8       7.1389     -0.00000
      9       7.2462     -0.00000
     10       9.2167      0.00000
     11      10.0155      0.00000
     12      11.3149      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8890      1.00000
      2      -6.7241      1.00000
      3      -4.6639      1.00000
      4      -2.0904      1.00000
      5       1.1606      1.00000
      6       2.2110      1.01321
      7       3.4095     -0.00000
      8       4.8858     -0.00000
      9       5.3634     -0.00000
     10       7.3100     -0.00000
     11       7.6727     -0.00000
     12       9.2473      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8890      1.00000
      2      -6.7241      1.00000
      3      -4.6639      1.00000
      4      -2.0904      1.00000
      5       1.1606      1.00000
      6       2.2110      1.01321
      7       3.4095     -0.00000
      8       4.8858     -0.00000
      9       5.3634     -0.00000
     10       7.3100     -0.00000
     11       7.6727     -0.00000
     12       9.2473      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8890      1.00000
      2      -6.7241      1.00000
      3      -4.6639      1.00000
      4      -2.0904      1.00000
      5       1.1606      1.00000
      6       2.2110      1.01321
      7       3.4095     -0.00000
      8       4.8858     -0.00000
      9       5.3634     -0.00000
     10       7.3100     -0.00000
     11       7.6727     -0.00000
     12       9.2473      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7077      1.00000
      2      -3.6880      1.00000
      3      -2.5421      1.00000
      4      -2.5298      1.00000
      5      -0.7674      1.00000
      6       0.0867      1.00000
      7       2.1798      1.00829
      8       2.3986      1.01047
      9       5.2015     -0.00000
     10       5.5727     -0.00000
     11       8.1680      0.00000
     12       8.8189      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7077      1.00000
      2      -3.6880      1.00000
      3      -2.5421      1.00000
      4      -2.5298      1.00000
      5      -0.7674      1.00000
      6       0.0867      1.00000
      7       2.1798      1.00829
      8       2.3986      1.01047
      9       5.2015     -0.00000
     10       5.5727     -0.00000
     11       8.1680      0.00000
     12       8.8189      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7077      1.00000
      2      -3.6880      1.00000
      3      -2.5421      1.00000
      4      -2.5298      1.00000
      5      -0.7674      1.00000
      6       0.0867      1.00000
      7       2.1798      1.00829
      8       2.3986      1.01047
      9       5.2015     -0.00000
     10       5.5727     -0.00000
     11       8.1680      0.00000
     12       8.8189      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7260      1.00000
      2      -7.5666      1.00000
      3      -5.5159      1.00000
      4      -2.9246      1.00000
      5       0.4506      1.00000
      6       3.8115     -0.00000
      7       5.8089     -0.00000
      8       6.2854     -0.00000
      9       6.8434     -0.00000
     10       7.1443     -0.00000
     11       7.2511     -0.00000
     12       8.6469      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7260      1.00000
      2      -7.5666      1.00000
      3      -5.5159      1.00000
      4      -2.9246      1.00000
      5       0.4506      1.00000
      6       3.8115     -0.00000
      7       5.8089     -0.00000
      8       6.2854     -0.00000
      9       6.8434     -0.00000
     10       7.1443     -0.00000
     11       7.2511     -0.00000
     12       8.6469      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7260      1.00000
      2      -7.5666      1.00000
      3      -5.5159      1.00000
      4      -2.9246      1.00000
      5       0.4506      1.00000
      6       3.8115     -0.00000
      7       5.8089     -0.00000
      8       6.2854     -0.00000
      9       6.8434     -0.00000
     10       7.1443     -0.00000
     11       7.2511     -0.00000
     12       8.6469      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3631      1.00000
      2      -4.1949      1.00000
      3      -2.1295      1.00000
      4      -0.4342      1.00000
      5       0.2804      1.00000
      6       1.1814      1.00000
      7       2.9860     -0.00697
      8       3.7742     -0.00000
      9       4.5376     -0.00000
     10       5.3127     -0.00000
     11       6.0525     -0.00000
     12       7.2590     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3631      1.00000
      2      -4.1949      1.00000
      3      -2.1295      1.00000
      4      -0.4342      1.00000
      5       0.2804      1.00000
      6       1.1814      1.00000
      7       2.9860     -0.00697
      8       3.7742     -0.00000
      9       4.5376     -0.00000
     10       5.3127     -0.00000
     11       6.0525     -0.00000
     12       7.2590     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3631      1.00000
      2      -4.1949      1.00000
      3      -2.1295      1.00000
      4      -0.4342      1.00000
      5       0.2804      1.00000
      6       1.1814      1.00000
      7       2.9860     -0.00697
      8       3.7742     -0.00000
      9       4.5376     -0.00000
     10       5.3127     -0.00000
     11       6.0525     -0.00000
     12       7.2590     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3631      1.00000
      2      -4.1949      1.00000
      3      -2.1295      1.00000
      4      -0.4342      1.00000
      5       0.2804      1.00000
      6       1.1814      1.00000
      7       2.9860     -0.00697
      8       3.7742     -0.00000
      9       4.5376     -0.00000
     10       5.3127     -0.00000
     11       6.0525     -0.00000
     12       7.2590     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3631      1.00000
      2      -4.1949      1.00000
      3      -2.1295      1.00000
      4      -0.4342      1.00000
      5       0.2804      1.00000
      6       1.1814      1.00000
      7       2.9860     -0.00697
      8       3.7742     -0.00000
      9       4.5376     -0.00000
     10       5.3127     -0.00000
     11       6.0525     -0.00000
     12       7.2590     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3631      1.00000
      2      -4.1949      1.00000
      3      -2.1295      1.00000
      4      -0.4342      1.00000
      5       0.2804      1.00000
      6       1.1814      1.00000
      7       2.9860     -0.00697
      8       3.7742     -0.00000
      9       4.5376     -0.00000
     10       5.3127     -0.00000
     11       6.0525     -0.00000
     12       7.2590     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1801      1.00000
      2      -1.1280      1.00000
      3      -1.1278      1.00000
      4      -0.1163      1.00000
      5      -0.1022      1.00000
      6      -0.0229      1.00000
      7       1.7009      1.00000
      8       1.7121      1.00000
      9       3.1823     -0.00008
     10       4.7522     -0.00000
     11       4.9944     -0.00000
     12       4.9965     -0.00000
 Fermi energy:         2.5775860900

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1419      1.00000
      2      -9.9806      1.00000
      3      -7.9471      1.00000
      4      -5.2774      1.00000
      5      -1.8753      1.00000
      6       2.0924      1.00160
      7       4.5185     -0.00000
      8       6.5315     -0.00000
      9       6.7227     -0.00000
     10      10.7923      0.00000
     11      10.9032      0.00000
     12      15.7357      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3086      1.00000
      2      -9.1454      1.00000
      3      -7.1042      1.00000
      4      -4.4292      1.00000
      5      -1.0479      1.00000
      6       2.8580     -0.03171
      7       5.2097     -0.00000
      8       7.1947     -0.00000
      9       7.3639     -0.00000
     10       9.2693      0.00000
     11      10.0692      0.00000
     12      11.3944      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3086      1.00000
      2      -9.1454      1.00000
      3      -7.1042      1.00000
      4      -4.4292      1.00000
      5      -1.0479      1.00000
      6       2.8580     -0.03171
      7       5.2097     -0.00000
      8       7.1947     -0.00000
      9       7.3639     -0.00000
     10       9.2693      0.00000
     11      10.0692      0.00000
     12      11.3944      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3086      1.00000
      2      -9.1454      1.00000
      3      -7.1042      1.00000
      4      -4.4292      1.00000
      5      -1.0479      1.00000
      6       2.8580     -0.03171
      7       5.2097     -0.00000
      8       7.1947     -0.00000
      9       7.3639     -0.00000
     10       9.2693      0.00000
     11      10.0692      0.00000
     12      11.3944      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8046      1.00000
      2      -6.6316      1.00000
      3      -4.5636      1.00000
      4      -1.9085      1.00000
      5       1.2646      1.00000
      6       2.3135      1.03423
      7       3.4817     -0.00000
      8       5.2008     -0.00000
      9       5.4345     -0.00000
     10       7.3493     -0.00000
     11       7.7834     -0.00000
     12       9.2746      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8046      1.00000
      2      -6.6316      1.00000
      3      -4.5636      1.00000
      4      -1.9085      1.00000
      5       1.2646      1.00000
      6       2.3135      1.03423
      7       3.4817     -0.00000
      8       5.2008     -0.00000
      9       5.4345     -0.00000
     10       7.3493     -0.00000
     11       7.7834     -0.00000
     12       9.2746      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8046      1.00000
      2      -6.6316      1.00000
      3      -4.5636      1.00000
      4      -1.9085      1.00000
      5       1.2646      1.00000
      6       2.3135      1.03423
      7       3.4817     -0.00000
      8       5.2008     -0.00000
      9       5.4345     -0.00000
     10       7.3493     -0.00000
     11       7.7834     -0.00000
     12       9.2746      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6472      1.00000
      2      -3.6014      1.00000
      3      -2.4767      1.00000
      4      -2.4343      1.00000
      5      -0.6886      1.00000
      6       0.1582      1.00000
      7       2.2809      1.02838
      8       2.6432      0.23803
      9       5.2875     -0.00000
     10       5.6746     -0.00000
     11       8.3533      0.00000
     12       9.0121      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6472      1.00000
      2      -3.6014      1.00000
      3      -2.4767      1.00000
      4      -2.4343      1.00000
      5      -0.6886      1.00000
      6       0.1582      1.00000
      7       2.2809      1.02838
      8       2.6432      0.23804
      9       5.2875     -0.00000
     10       5.6746     -0.00000
     11       8.3533      0.00000
     12       9.0121      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6472      1.00000
      2      -3.6014      1.00000
      3      -2.4767      1.00000
      4      -2.4343      1.00000
      5      -0.6886      1.00000
      6       0.1582      1.00000
      7       2.2809      1.02838
      8       2.6432      0.23803
      9       5.2875     -0.00000
     10       5.6746     -0.00000
     11       8.3533      0.00000
     12       9.0121      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6393      1.00000
      2      -7.4714      1.00000
      3      -5.4113      1.00000
      4      -2.7382      1.00000
      5       0.5944      1.00000
      6       4.2070     -0.00000
      7       5.8768     -0.00000
      8       6.3471     -0.00000
      9       6.8822     -0.00000
     10       7.1983     -0.00000
     11       7.3151     -0.00000
     12       8.6690      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6393      1.00000
      2      -7.4714      1.00000
      3      -5.4113      1.00000
      4      -2.7382      1.00000
      5       0.5944      1.00000
      6       4.2070     -0.00000
      7       5.8768     -0.00000
      8       6.3471     -0.00000
      9       6.8822     -0.00000
     10       7.1983     -0.00000
     11       7.3151     -0.00000
     12       8.6690      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6393      1.00000
      2      -7.4714      1.00000
      3      -5.4113      1.00000
      4      -2.7382      1.00000
      5       0.5944      1.00000
      6       4.2070     -0.00000
      7       5.8768     -0.00000
      8       6.3471     -0.00000
      9       6.8822     -0.00000
     10       7.1983     -0.00000
     11       7.3151     -0.00000
     12       8.6690      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2858      1.00000
      2      -4.1124      1.00000
      3      -2.0433      1.00000
      4      -0.3500      1.00000
      5       0.3643      1.00000
      6       1.2989      1.00000
      7       3.0517     -0.00203
      8       3.8582     -0.00000
      9       4.6377     -0.00000
     10       5.3964     -0.00000
     11       6.1535     -0.00000
     12       7.4613     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2858      1.00000
      2      -4.1124      1.00000
      3      -2.0433      1.00000
      4      -0.3500      1.00000
      5       0.3643      1.00000
      6       1.2989      1.00000
      7       3.0517     -0.00203
      8       3.8582     -0.00000
      9       4.6377     -0.00000
     10       5.3964     -0.00000
     11       6.1535     -0.00000
     12       7.4613     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2858      1.00000
      2      -4.1124      1.00000
      3      -2.0433      1.00000
      4      -0.3500      1.00000
      5       0.3643      1.00000
      6       1.2989      1.00000
      7       3.0517     -0.00203
      8       3.8582     -0.00000
      9       4.6377     -0.00000
     10       5.3964     -0.00000
     11       6.1535     -0.00000
     12       7.4613     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2858      1.00000
      2      -4.1124      1.00000
      3      -2.0433      1.00000
      4      -0.3500      1.00000
      5       0.3643      1.00000
      6       1.2989      1.00000
      7       3.0517     -0.00203
      8       3.8582     -0.00000
      9       4.6377     -0.00000
     10       5.3964     -0.00000
     11       6.1535     -0.00000
     12       7.4613     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2858      1.00000
      2      -4.1124      1.00000
      3      -2.0433      1.00000
      4      -0.3500      1.00000
      5       0.3643      1.00000
      6       1.2989      1.00000
      7       3.0517     -0.00203
      8       3.8582     -0.00000
      9       4.6377     -0.00000
     10       5.3964     -0.00000
     11       6.1535     -0.00000
     12       7.4613     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2858      1.00000
      2      -4.1124      1.00000
      3      -2.0433      1.00000
      4      -0.3500      1.00000
      5       0.3643      1.00000
      6       1.2989      1.00000
      7       3.0517     -0.00203
      8       3.8582     -0.00000
      9       4.6377     -0.00000
     10       5.3964     -0.00000
     11       6.1535     -0.00000
     12       7.4613     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1346      1.00000
      2      -1.0464      1.00000
      3      -1.0461      1.00000
      4      -0.0306      1.00000
      5      -0.0180      1.00000
      6       0.0188      1.00000
      7       1.7510      1.00000
      8       1.7625      1.00000
      9       3.2608     -0.00001
     10       4.8528     -0.00000
     11       5.1286     -0.00000
     12       5.1286     -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
  8.089  13.810  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000
 13.810  23.569  -0.000  -0.003  -0.000  -0.000  -0.008  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.879   0.000   0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.775   0.000   0.000
 -0.005  -0.008   0.000   5.470   0.000   0.000  15.782   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.088  13.808   0.000  -0.002  -0.000   0.000  -0.005   0.000
 13.808  23.567   0.000  -0.003  -0.000   0.000  -0.009   0.000
  0.000   0.000   1.878   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.879   0.000   0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.773  -0.000   0.000
 -0.005  -0.009   0.000   5.469   0.000  -0.000  15.780   0.000
  0.000   0.000   0.000   0.000   5.467   0.000   0.000  15.773
 total augmentation occupancy for first ion, spin component:           1
115.881 -61.890  -0.000  -0.289  -0.000   0.000   0.011   0.000
-61.890  33.055   0.000   0.145   0.000  -0.000  -0.005  -0.000
 -0.000   0.000   2.065   0.000  -0.000  -0.320  -0.000   0.000
 -0.289   0.145   0.000   1.654   0.000  -0.000  -0.254  -0.000
 -0.000   0.000  -0.000   0.000   2.065   0.000  -0.000  -0.320
  0.000  -0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
  0.011  -0.005  -0.000  -0.254  -0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.320  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.048   0.020  -0.000   0.139   0.000  -0.000  -0.021  -0.000
  0.020  -0.007   0.000  -0.074  -0.000  -0.000   0.011   0.000
 -0.000   0.000   0.017  -0.000   0.000  -0.003   0.000  -0.000
  0.139  -0.074  -0.000   0.166  -0.000   0.000  -0.024   0.000
  0.000  -0.000   0.000  -0.000   0.017  -0.000   0.000  -0.003
 -0.000  -0.000  -0.003   0.000  -0.000   0.000  -0.000   0.000
 -0.021   0.011   0.000  -0.024   0.000  -0.000   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.003   0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.9072: real time     18.0332
    FORNL :  cpu time      0.3051: real time      0.3091
    FORCOR:  cpu time      1.8768: real time      1.8875
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.288E-06 -.657E-06 0.152E+03   0.425E-13 0.258E-13 -.151E+03   0.388E-06 0.625E-06 -.802E+00
   -.372E-06 0.189E-06 0.487E+02   -.120E-12 -.640E-13 -.497E+02   0.502E-06 -.996E-07 0.107E+01
   0.310E-06 0.561E-06 -.488E+02   0.118E-12 0.661E-13 0.498E+02   -.326E-06 -.592E-06 -.104E+01
   0.423E-06 -.188E-06 -.152E+03   -.401E-13 -.231E-13 0.151E+03   -.364E-06 0.110E-06 0.772E+00
 -----------------------------------------------------------------------------------------------
   -.103E-05 -.726E-06 0.283E-01   0.721E-15 0.484E-14 0.000E+00   0.200E-06 0.436E-07 -.450E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.021029
      1.42873      0.82488      2.36308        -0.000000     -0.000000      0.011094
      2.85746      1.64976      4.78003         0.000000      0.000000      0.013668
      0.00000      0.00000      7.14932         0.000000      0.000000     -0.003733
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.023683


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08987532 eV

  energy  without entropy=      -11.09806154  energy(sigma->0) =      -11.09260406
 
 d Force = 0.2777804E-05[ 0.268E-05, 0.287E-05]  d Energy = 0.1774490E-05 0.100E-05
 d Force = 0.5060687E-01[ 0.506E-01, 0.506E-01]  d Ewald  = 0.5060687E-01-0.242E-11


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8624: real time      1.8730


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.156E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0119
 eigenvalue spectrum of G is  0.0119


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0053: real time      0.0444
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0165: real time      0.0166
    POTLOK:  cpu time      1.8640: real time      1.8749
    EDDIAG:  cpu time     21.7740: real time     21.9453
    CHARGE:  cpu time      0.0885: real time      0.0894
 writing wavefunctions
     LOOP+:  cpu time    258.4455: real time    260.5713


--------------------------------------- Iteration     54(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6455: real time      0.6508
    SETDIJ:  cpu time      1.2319: real time      1.2374
    TRIAL :  cpu time     21.8369: real time     22.0111
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0896: real time      0.0905
    --------------------------------------------
      LOOP:  cpu time     23.8068: real time     23.9934

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8380741E-03  (-0.2638441E-02)
 number of electron      12.0000000 magnetization       0.2338011
 augmentation part       -0.0035552 magnetization       0.0002335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.39738481
  -Hartree energ DENC   =      -481.87296372
  -exchange      EXHF   =        26.33971703
  -V(xc)+E(xc)   XCENC  =       -66.96159277
  PAW double counting   =     83212.66660945   -83131.89812097
  entropy T*S    EENTRO =         0.00818704
  eigenvalues    EBANDS =       -34.67768413
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08903283 eV

  energy without entropy =      -11.09721987  energy(sigma->0) =      -11.09176185
  exchange ACFDT corr.  =         0.00336215  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6487
    SETDIJ:  cpu time      1.2212: real time      1.2267
    TRIAL :  cpu time     21.8712: real time     22.0446
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0892: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.8264: real time     24.0118

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5758932E-03  (-0.7083761E-04)
 number of electron      12.0000000 magnetization       0.2337998
 augmentation part       -0.0035551 magnetization       0.0002336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.39738481
  -Hartree energ DENC   =      -481.86856053
  -exchange      EXHF   =        26.33967792
  -V(xc)+E(xc)   XCENC  =       -66.96160434
  PAW double counting   =     83212.67275861   -83131.90426889
  entropy T*S    EENTRO =         0.00818715
  eigenvalues    EBANDS =       -34.68261650
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08960872 eV

  energy without entropy =      -11.09779587  energy(sigma->0) =      -11.09233777
  exchange ACFDT corr.  =         0.00336317  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6486
    SETDIJ:  cpu time      1.2221: real time      1.2277
    TRIAL :  cpu time     21.8868: real time     22.0604
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0893: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time     23.8434: real time     24.0286

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6544971E-04  (-0.6751021E-03)
 number of electron      12.0000000 magnetization       0.2338045
 augmentation part       -0.0035550 magnetization       0.0002337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.39738481
  -Hartree energ DENC   =      -481.86501493
  -exchange      EXHF   =        26.33966366
  -V(xc)+E(xc)   XCENC  =       -66.96160966
  PAW double counting   =     83212.83598874   -83132.06749791
  entropy T*S    EENTRO =         0.00818619
  eigenvalues    EBANDS =       -34.68620920
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08967417 eV

  energy without entropy =      -11.09786037  energy(sigma->0) =      -11.09240290
  exchange ACFDT corr.  =         0.00336316  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6483
    SETDIJ:  cpu time      1.2205: real time      1.2259
    TRIAL :  cpu time     21.8435: real time     22.0166
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.7975: real time     23.9822

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1251784E-03  (-0.3543957E-04)
 number of electron      12.0000000 magnetization       0.2338056
 augmentation part       -0.0035549 magnetization       0.0002337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.39738481
  -Hartree energ DENC   =      -481.86446561
  -exchange      EXHF   =        26.33966588
  -V(xc)+E(xc)   XCENC  =       -66.96160979
  PAW double counting   =     83213.09088155   -83132.32238995
  entropy T*S    EENTRO =         0.00818625
  eigenvalues    EBANDS =       -34.68688559
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08979935 eV

  energy without entropy =      -11.09798561  energy(sigma->0) =      -11.09252810
  exchange ACFDT corr.  =         0.00336287  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6485
    SETDIJ:  cpu time      1.2206: real time      1.2259
    TRIAL :  cpu time     21.8799: real time     22.0529
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0892: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.8343: real time     24.0188

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3144173E-04  (-0.1725787E-03)
 number of electron      12.0000000 magnetization       0.2338049
 augmentation part       -0.0035548 magnetization       0.0002337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.39738481
  -Hartree energ DENC   =      -481.86594579
  -exchange      EXHF   =        26.33967097
  -V(xc)+E(xc)   XCENC  =       -66.96160809
  PAW double counting   =     83213.30062450   -83132.53213518
  entropy T*S    EENTRO =         0.00818679
  eigenvalues    EBANDS =       -34.68544143
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08983079 eV

  energy without entropy =      -11.09801759  energy(sigma->0) =      -11.09255972
  exchange ACFDT corr.  =         0.00336294  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6491
    SETDIJ:  cpu time      1.2197: real time      1.2251
    TRIAL :  cpu time     21.9143: real time     22.0888
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0892: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.8685: real time     24.0544

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2641376E-04  (-0.1421845E-04)
 number of electron      12.0000000 magnetization       0.2338057
 augmentation part       -0.0035546 magnetization       0.0002337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.39738481
  -Hartree energ DENC   =      -481.86721071
  -exchange      EXHF   =        26.33967173
  -V(xc)+E(xc)   XCENC  =       -66.96160832
  PAW double counting   =     83213.45764825   -83132.68915835
  entropy T*S    EENTRO =         0.00818678
  eigenvalues    EBANDS =       -34.68420457
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08985721 eV

  energy without entropy =      -11.09804398  energy(sigma->0) =      -11.09258613
  exchange ACFDT corr.  =         0.00336316  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6485
    SETDIJ:  cpu time      1.2271: real time      1.2327
    TRIAL :  cpu time     21.8860: real time     22.0617
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.8472: real time     24.0343

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1216713E-04  (-0.4438494E-04)
 number of electron      12.0000000 magnetization       0.2338069
 augmentation part       -0.0035545 magnetization       0.0002338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.39738481
  -Hartree energ DENC   =      -481.86739428
  -exchange      EXHF   =        26.33967425
  -V(xc)+E(xc)   XCENC  =       -66.96160759
  PAW double counting   =     83213.63218961   -83132.86369902
  entropy T*S    EENTRO =         0.00818657
  eigenvalues    EBANDS =       -34.68403708
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08986937 eV

  energy without entropy =      -11.09805595  energy(sigma->0) =      -11.09259823
  exchange ACFDT corr.  =         0.00336318  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6483
    SETDIJ:  cpu time      1.2214: real time      1.2269
    TRIAL :  cpu time     21.8510: real time     22.0247
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.7859: real time     21.9599
    CHARGE:  cpu time      0.0887: real time      0.0896
    --------------------------------------------
      LOOP:  cpu time     45.5915: real time     45.9509

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5570531E-05  (-0.4824983E-05)
 number of electron      12.0000000 magnetization       0.2338067
 augmentation part       -0.0035544 magnetization       0.0002338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.39738481
  -Hartree energ DENC   =      -481.86689109
  -exchange      EXHF   =        26.33967453
  -V(xc)+E(xc)   XCENC  =       -66.96160723
  PAW double counting   =     83213.79705866   -83133.02857176
  entropy T*S    EENTRO =         0.00818667
  eigenvalues    EBANDS =       -34.68454345
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08987495 eV

  energy without entropy =      -11.09806161  energy(sigma->0) =      -11.09260383
  exchange ACFDT corr.  =         0.00336313  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.0816


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5591       2 -70.3162       3 -70.3356       4 -70.6012
 
 
 
 E-fermi :   2.5775     XC(G=0):  -4.8094     alpha+bet : -8.1680

 Fermi energy:         2.5775422618

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2368      1.00000
      2     -10.0890      1.00000
      3      -8.0776      1.00000
      4      -5.5089      1.00000
      5      -2.1107      1.00000
      6       1.4050      1.00000
      7       4.4081     -0.00000
      8       6.4617     -0.00000
      9       6.5835     -0.00000
     10      10.6880      0.00000
     11      10.8239      0.00000
     12      15.6921      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4005      1.00000
      2      -9.2491      1.00000
      3      -7.2249      1.00000
      4      -4.6437      1.00000
      5      -1.2496      1.00000
      6       2.2706      1.02609
      7       5.1202     -0.00000
      8       7.1389     -0.00000
      9       7.2462     -0.00000
     10       9.2169      0.00000
     11      10.0153      0.00000
     12      11.3149      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4005      1.00000
      2      -9.2491      1.00000
      3      -7.2249      1.00000
      4      -4.6437      1.00000
      5      -1.2496      1.00000
      6       2.2706      1.02609
      7       5.1202     -0.00000
      8       7.1389     -0.00000
      9       7.2462     -0.00000
     10       9.2169      0.00000
     11      10.0153      0.00000
     12      11.3149      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4005      1.00000
      2      -9.2491      1.00000
      3      -7.2249      1.00000
      4      -4.6437      1.00000
      5      -1.2496      1.00000
      6       2.2706      1.02609
      7       5.1202     -0.00000
      8       7.1389     -0.00000
      9       7.2462     -0.00000
     10       9.2169      0.00000
     11      10.0153      0.00000
     12      11.3149      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8888      1.00000
      2      -6.7243      1.00000
      3      -4.6640      1.00000
      4      -2.0904      1.00000
      5       1.1607      1.00000
      6       2.2112      1.01322
      7       3.4093     -0.00000
      8       4.8857     -0.00000
      9       5.3632     -0.00000
     10       7.3100     -0.00000
     11       7.6727     -0.00000
     12       9.2473      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8888      1.00000
      2      -6.7243      1.00000
      3      -4.6640      1.00000
      4      -2.0904      1.00000
      5       1.1607      1.00000
      6       2.2112      1.01322
      7       3.4093     -0.00000
      8       4.8857     -0.00000
      9       5.3632     -0.00000
     10       7.3100     -0.00000
     11       7.6727     -0.00000
     12       9.2473      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8888      1.00000
      2      -6.7243      1.00000
      3      -4.6640      1.00000
      4      -2.0904      1.00000
      5       1.1607      1.00000
      6       2.2112      1.01322
      7       3.4093     -0.00000
      8       4.8857     -0.00000
      9       5.3632     -0.00000
     10       7.3100     -0.00000
     11       7.6727     -0.00000
     12       9.2473      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7075      1.00000
      2      -3.6878      1.00000
      3      -2.5414      1.00000
      4      -2.5307      1.00000
      5      -0.7675      1.00000
      6       0.0867      1.00000
      7       2.1798      1.00829
      8       2.3986      1.01050
      9       5.2015     -0.00000
     10       5.5727     -0.00000
     11       8.1679      0.00000
     12       8.8188      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7075      1.00000
      2      -3.6878      1.00000
      3      -2.5414      1.00000
      4      -2.5307      1.00000
      5      -0.7675      1.00000
      6       0.0867      1.00000
      7       2.1798      1.00829
      8       2.3986      1.01050
      9       5.2015     -0.00000
     10       5.5727     -0.00000
     11       8.1679      0.00000
     12       8.8188      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7075      1.00000
      2      -3.6878      1.00000
      3      -2.5414      1.00000
      4      -2.5307      1.00000
      5      -0.7675      1.00000
      6       0.0867      1.00000
      7       2.1798      1.00829
      8       2.3986      1.01050
      9       5.2015     -0.00000
     10       5.5727     -0.00000
     11       8.1679      0.00000
     12       8.8188      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7258      1.00000
      2      -7.5667      1.00000
      3      -5.5160      1.00000
      4      -2.9246      1.00000
      5       0.4506      1.00000
      6       3.8114     -0.00000
      7       5.8091     -0.00000
      8       6.2856     -0.00000
      9       6.8434     -0.00000
     10       7.1446     -0.00000
     11       7.2504     -0.00000
     12       8.6469      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7258      1.00000
      2      -7.5667      1.00000
      3      -5.5160      1.00000
      4      -2.9246      1.00000
      5       0.4506      1.00000
      6       3.8114     -0.00000
      7       5.8091     -0.00000
      8       6.2856     -0.00000
      9       6.8434     -0.00000
     10       7.1446     -0.00000
     11       7.2504     -0.00000
     12       8.6469      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7258      1.00000
      2      -7.5667      1.00000
      3      -5.5160      1.00000
      4      -2.9246      1.00000
      5       0.4506      1.00000
      6       3.8114     -0.00000
      7       5.8091     -0.00000
      8       6.2856     -0.00000
      9       6.8434     -0.00000
     10       7.1446     -0.00000
     11       7.2504     -0.00000
     12       8.6469      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3629      1.00000
      2      -4.1951      1.00000
      3      -2.1296      1.00000
      4      -0.4340      1.00000
      5       0.2803      1.00000
      6       1.1813      1.00000
      7       2.9859     -0.00696
      8       3.7742     -0.00000
      9       4.5378     -0.00000
     10       5.3127     -0.00000
     11       6.0524     -0.00000
     12       7.2589     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3629      1.00000
      2      -4.1951      1.00000
      3      -2.1296      1.00000
      4      -0.4340      1.00000
      5       0.2803      1.00000
      6       1.1813      1.00000
      7       2.9859     -0.00696
      8       3.7742     -0.00000
      9       4.5378     -0.00000
     10       5.3127     -0.00000
     11       6.0524     -0.00000
     12       7.2589     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3629      1.00000
      2      -4.1951      1.00000
      3      -2.1296      1.00000
      4      -0.4340      1.00000
      5       0.2803      1.00000
      6       1.1813      1.00000
      7       2.9859     -0.00696
      8       3.7742     -0.00000
      9       4.5378     -0.00000
     10       5.3127     -0.00000
     11       6.0524     -0.00000
     12       7.2589     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3629      1.00000
      2      -4.1951      1.00000
      3      -2.1296      1.00000
      4      -0.4340      1.00000
      5       0.2803      1.00000
      6       1.1813      1.00000
      7       2.9859     -0.00696
      8       3.7742     -0.00000
      9       4.5378     -0.00000
     10       5.3127     -0.00000
     11       6.0524     -0.00000
     12       7.2589     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3629      1.00000
      2      -4.1951      1.00000
      3      -2.1296      1.00000
      4      -0.4340      1.00000
      5       0.2803      1.00000
      6       1.1813      1.00000
      7       2.9859     -0.00696
      8       3.7742     -0.00000
      9       4.5378     -0.00000
     10       5.3127     -0.00000
     11       6.0524     -0.00000
     12       7.2589     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3629      1.00000
      2      -4.1951      1.00000
      3      -2.1296      1.00000
      4      -0.4340      1.00000
      5       0.2803      1.00000
      6       1.1813      1.00000
      7       2.9859     -0.00696
      8       3.7742     -0.00000
      9       4.5378     -0.00000
     10       5.3127     -0.00000
     11       6.0524     -0.00000
     12       7.2589     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1798      1.00000
      2      -1.1285      1.00000
      3      -1.1269      1.00000
      4      -0.1121      1.00000
      5      -0.1067      1.00000
      6      -0.0231      1.00000
      7       1.6969      1.00000
      8       1.7160      1.00000
      9       3.1822     -0.00008
     10       4.7523     -0.00000
     11       4.9900     -0.00000
     12       5.0008     -0.00000
 Fermi energy:         2.5775422618

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1417      1.00000
      2      -9.9807      1.00000
      3      -7.9472      1.00000
      4      -5.2774      1.00000
      5      -1.8753      1.00000
      6       2.0923      1.00160
      7       4.5185     -0.00000
      8       6.5315     -0.00000
      9       6.7227     -0.00000
     10      10.7923      0.00000
     11      10.9032      0.00000
     12      15.7377      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3084      1.00000
      2      -9.1456      1.00000
      3      -7.1043      1.00000
      4      -4.4291      1.00000
      5      -1.0479      1.00000
      6       2.8579     -0.03171
      7       5.2097     -0.00000
      8       7.1947     -0.00000
      9       7.3639     -0.00000
     10       9.2696      0.00000
     11      10.0690      0.00000
     12      11.3944      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3084      1.00000
      2      -9.1456      1.00000
      3      -7.1043      1.00000
      4      -4.4291      1.00000
      5      -1.0479      1.00000
      6       2.8579     -0.03171
      7       5.2097     -0.00000
      8       7.1947     -0.00000
      9       7.3639     -0.00000
     10       9.2696      0.00000
     11      10.0690      0.00000
     12      11.3944      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3084      1.00000
      2      -9.1456      1.00000
      3      -7.1043      1.00000
      4      -4.4291      1.00000
      5      -1.0479      1.00000
      6       2.8579     -0.03171
      7       5.2097     -0.00000
      8       7.1947     -0.00000
      9       7.3639     -0.00000
     10       9.2696      0.00000
     11      10.0690      0.00000
     12      11.3944      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8044      1.00000
      2      -6.6317      1.00000
      3      -4.5637      1.00000
      4      -1.9085      1.00000
      5       1.2646      1.00000
      6       2.3137      1.03424
      7       3.4815     -0.00000
      8       5.2007     -0.00000
      9       5.4344     -0.00000
     10       7.3493     -0.00000
     11       7.7834     -0.00000
     12       9.2746      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8044      1.00000
      2      -6.6317      1.00000
      3      -4.5637      1.00000
      4      -1.9085      1.00000
      5       1.2646      1.00000
      6       2.3137      1.03424
      7       3.4815     -0.00000
      8       5.2007     -0.00000
      9       5.4344     -0.00000
     10       7.3493     -0.00000
     11       7.7834     -0.00000
     12       9.2746      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8044      1.00000
      2      -6.6317      1.00000
      3      -4.5637      1.00000
      4      -1.9085      1.00000
      5       1.2646      1.00000
      6       2.3137      1.03424
      7       3.4815     -0.00000
      8       5.2007     -0.00000
      9       5.4344     -0.00000
     10       7.3493     -0.00000
     11       7.7834     -0.00000
     12       9.2746      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6470      1.00000
      2      -3.6012      1.00000
      3      -2.4768      1.00000
      4      -2.4346      1.00000
      5      -0.6887      1.00000
      6       0.1581      1.00000
      7       2.2809      1.02839
      8       2.6433      0.23795
      9       5.2875     -0.00000
     10       5.6747     -0.00000
     11       8.3532      0.00000
     12       9.0121      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6470      1.00000
      2      -3.6012      1.00000
      3      -2.4768      1.00000
      4      -2.4346      1.00000
      5      -0.6887      1.00000
      6       0.1581      1.00000
      7       2.2809      1.02839
      8       2.6433      0.23796
      9       5.2875     -0.00000
     10       5.6747     -0.00000
     11       8.3532      0.00000
     12       9.0121      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6470      1.00000
      2      -3.6012      1.00000
      3      -2.4768      1.00000
      4      -2.4346      1.00000
      5      -0.6887      1.00000
      6       0.1581      1.00000
      7       2.2809      1.02839
      8       2.6433      0.23795
      9       5.2875     -0.00000
     10       5.6747     -0.00000
     11       8.3532      0.00000
     12       9.0121      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6391      1.00000
      2      -7.4715      1.00000
      3      -5.4114      1.00000
      4      -2.7382      1.00000
      5       0.5944      1.00000
      6       4.2070     -0.00000
      7       5.8770     -0.00000
      8       6.3473     -0.00000
      9       6.8823     -0.00000
     10       7.1985     -0.00000
     11       7.3145     -0.00000
     12       8.6689      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6391      1.00000
      2      -7.4715      1.00000
      3      -5.4114      1.00000
      4      -2.7382      1.00000
      5       0.5944      1.00000
      6       4.2070     -0.00000
      7       5.8770     -0.00000
      8       6.3473     -0.00000
      9       6.8823     -0.00000
     10       7.1985     -0.00000
     11       7.3145     -0.00000
     12       8.6689      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6391      1.00000
      2      -7.4715      1.00000
      3      -5.4114      1.00000
      4      -2.7382      1.00000
      5       0.5944      1.00000
      6       4.2070     -0.00000
      7       5.8770     -0.00000
      8       6.3473     -0.00000
      9       6.8823     -0.00000
     10       7.1985     -0.00000
     11       7.3145     -0.00000
     12       8.6689      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2856      1.00000
      2      -4.1125      1.00000
      3      -2.0434      1.00000
      4      -0.3498      1.00000
      5       0.3642      1.00000
      6       1.2989      1.00000
      7       3.0516     -0.00203
      8       3.8582     -0.00000
      9       4.6379     -0.00000
     10       5.3964     -0.00000
     11       6.1534     -0.00000
     12       7.4612     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2856      1.00000
      2      -4.1125      1.00000
      3      -2.0434      1.00000
      4      -0.3498      1.00000
      5       0.3642      1.00000
      6       1.2989      1.00000
      7       3.0516     -0.00203
      8       3.8582     -0.00000
      9       4.6379     -0.00000
     10       5.3964     -0.00000
     11       6.1534     -0.00000
     12       7.4612     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2856      1.00000
      2      -4.1125      1.00000
      3      -2.0434      1.00000
      4      -0.3498      1.00000
      5       0.3642      1.00000
      6       1.2989      1.00000
      7       3.0516     -0.00203
      8       3.8582     -0.00000
      9       4.6379     -0.00000
     10       5.3964     -0.00000
     11       6.1534     -0.00000
     12       7.4612     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2856      1.00000
      2      -4.1125      1.00000
      3      -2.0434      1.00000
      4      -0.3498      1.00000
      5       0.3642      1.00000
      6       1.2989      1.00000
      7       3.0516     -0.00203
      8       3.8582     -0.00000
      9       4.6379     -0.00000
     10       5.3964     -0.00000
     11       6.1534     -0.00000
     12       7.4612     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2856      1.00000
      2      -4.1125      1.00000
      3      -2.0434      1.00000
      4      -0.3498      1.00000
      5       0.3642      1.00000
      6       1.2989      1.00000
      7       3.0516     -0.00203
      8       3.8582     -0.00000
      9       4.6379     -0.00000
     10       5.3964     -0.00000
     11       6.1534     -0.00000
     12       7.4612     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2856      1.00000
      2      -4.1125      1.00000
      3      -2.0434      1.00000
      4      -0.3498      1.00000
      5       0.3642      1.00000
      6       1.2989      1.00000
      7       3.0516     -0.00203
      8       3.8582     -0.00000
      9       4.6379     -0.00000
     10       5.3964     -0.00000
     11       6.1534     -0.00000
     12       7.4612     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1344      1.00000
      2      -1.0465      1.00000
      3      -1.0456      1.00000
      4      -0.0272      1.00000
      5      -0.0218      1.00000
      6       0.0186      1.00000
      7       1.7479      1.00000
      8       1.7655      1.00000
      9       3.2606     -0.00001
     10       4.8529     -0.00000
     11       5.1226     -0.00000
     12       5.1345     -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
  8.088  13.808   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.808  23.566   0.000  -0.003  -0.000   0.000  -0.008  -0.000
  0.000   0.000   1.878   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.879   0.000   0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.774   0.000   0.000
 -0.005  -0.008   0.000   5.470   0.000   0.000  15.781   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.087  13.806   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.806  23.563   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.772  -0.000   0.000
 -0.005  -0.009  -0.000   5.469  -0.000  -0.000  15.779  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.772
 total augmentation occupancy for first ion, spin component:           1
115.890 -61.895  -0.000  -0.290  -0.000   0.000   0.011   0.000
-61.895  33.058   0.000   0.146   0.000  -0.000  -0.005  -0.000
 -0.000   0.000   2.066   0.000  -0.000  -0.320  -0.000   0.000
 -0.290   0.146   0.000   1.655  -0.000  -0.000  -0.254   0.000
 -0.000   0.000  -0.000  -0.000   2.066   0.000   0.000  -0.320
  0.000  -0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
  0.011  -0.005  -0.000  -0.254   0.000   0.000   0.039  -0.000
  0.000  -0.000   0.000   0.000  -0.320  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.049   0.020   0.000   0.139   0.000  -0.000  -0.021  -0.000
  0.020  -0.008  -0.000  -0.074  -0.000   0.000   0.011   0.000
  0.000  -0.000   0.017  -0.000   0.000  -0.003  -0.000  -0.000
  0.139  -0.074  -0.000   0.166  -0.000   0.000  -0.024   0.000
  0.000  -0.000   0.000  -0.000   0.017  -0.000   0.000  -0.003
 -0.000   0.000  -0.003   0.000  -0.000   0.000  -0.000   0.000
 -0.021   0.011  -0.000  -0.024   0.000  -0.000   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.003   0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.9146: real time     18.0421
    FORNL :  cpu time      0.3040: real time      0.3079
    FORCOR:  cpu time      1.8715: real time      1.8821
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.271E-06 -.596E-06 0.152E+03   0.494E-13 0.291E-13 -.151E+03   0.437E-06 0.540E-06 -.801E+00
   -.906E-06 0.102E-05 0.486E+02   -.123E-12 -.709E-13 -.497E+02   0.107E-05 -.106E-05 0.107E+01
   -.134E-06 0.137E-05 -.488E+02   0.116E-12 0.698E-13 0.498E+02   0.122E-06 -.151E-05 -.104E+01
   0.466E-06 -.154E-06 -.152E+03   -.413E-13 -.232E-13 0.151E+03   -.357E-06 0.742E-07 0.774E+00
 -----------------------------------------------------------------------------------------------
   -.181E-05 0.122E-05 -.274E-01   0.721E-15 0.484E-14 0.000E+00   0.128E-05 -.195E-05 0.676E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.009873
      1.42873      0.82488      2.36310        -0.000000     -0.000000     -0.000004
      2.85746      1.64976      4.78005         0.000000      0.000000      0.002374
      0.00000      0.00000      7.14935         0.000000      0.000000      0.007504
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001     -0.026695


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08987495 eV

  energy  without entropy=      -11.09806161  energy(sigma->0) =      -11.09260383
 
 d Force = 0.3744803E-06[ 0.274E-06, 0.475E-06]  d Energy =-0.3740715E-06 0.749E-06
 d Force = 0.4774434E-02[ 0.477E-02, 0.477E-02]  d Ewald  = 0.4774434E-02-0.500E-11


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8657: real time      1.8762


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.299E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0111
 eigenvalue spectrum of G is  0.0111


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0053: real time      0.0562
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0162: real time      0.0163
    POTLOK:  cpu time      1.8639: real time      1.8746
    EDDIAG:  cpu time     21.7883: real time     21.9593
    CHARGE:  cpu time      0.0892: real time      0.0901
 writing wavefunctions
     LOOP+:  cpu time    258.3323: real time    260.4608


--------------------------------------- Iteration     55(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6442: real time      0.6495
    SETDIJ:  cpu time      1.2306: real time      1.2360
    TRIAL :  cpu time     21.8253: real time     21.9963
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0896: real time      0.0905
    --------------------------------------------
      LOOP:  cpu time     23.7924: real time     23.9757

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9802384E-03  (-0.3091908E-02)
 number of electron      12.0000000 magnetization       0.2338505
 augmentation part       -0.0035565 magnetization       0.0002339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.35019330
  -Hartree energ DENC   =      -481.84096193
  -exchange      EXHF   =        26.33951246
  -V(xc)+E(xc)   XCENC  =       -66.96165725
  PAW double counting   =     83212.29125878   -83131.52274575
  entropy T*S    EENTRO =         0.00819006
  eigenvalues    EBANDS =       -34.66211318
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08888914 eV

  energy without entropy =      -11.09707919  energy(sigma->0) =      -11.09161916
  exchange ACFDT corr.  =         0.00336699  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6491
    SETDIJ:  cpu time      1.2219: real time      1.2274
    TRIAL :  cpu time     21.8717: real time     22.0444
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0893: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.8282: real time     24.0123

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6735114E-03  (-0.8608590E-04)
 number of electron      12.0000000 magnetization       0.2338463
 augmentation part       -0.0035565 magnetization       0.0002337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.35019330
  -Hartree energ DENC   =      -481.82807089
  -exchange      EXHF   =        26.33944554
  -V(xc)+E(xc)   XCENC  =       -66.96168469
  PAW double counting   =     83212.29091736   -83131.52241607
  entropy T*S    EENTRO =         0.00819023
  eigenvalues    EBANDS =       -34.67557040
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08956265 eV

  energy without entropy =      -11.09775288  energy(sigma->0) =      -11.09229273
  exchange ACFDT corr.  =         0.00336663  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6486
    SETDIJ:  cpu time      1.2237: real time      1.2290
    TRIAL :  cpu time     21.8754: real time     22.0489
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0892: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.8333: real time     24.0182

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7938920E-04  (-0.7893753E-03)
 number of electron      12.0000000 magnetization       0.2338429
 augmentation part       -0.0035568 magnetization       0.0002335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.35019330
  -Hartree energ DENC   =      -481.81796948
  -exchange      EXHF   =        26.33937399
  -V(xc)+E(xc)   XCENC  =       -66.96171056
  PAW double counting   =     83212.08659064   -83131.31808735
  entropy T*S    EENTRO =         0.00819110
  eigenvalues    EBANDS =       -34.68565596
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08964204 eV

  energy without entropy =      -11.09783313  energy(sigma->0) =      -11.09237240
  exchange ACFDT corr.  =         0.00336651  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6488
    SETDIJ:  cpu time      1.2290: real time      1.2346
    TRIAL :  cpu time     21.8951: real time     22.0673
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0889: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.8584: real time     24.0420

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1437225E-03  (-0.4464797E-04)
 number of electron      12.0000000 magnetization       0.2338466
 augmentation part       -0.0035569 magnetization       0.0002334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.35019330
  -Hartree energ DENC   =      -481.81616984
  -exchange      EXHF   =        26.33933367
  -V(xc)+E(xc)   XCENC  =       -66.96172464
  PAW double counting   =     83211.94698556   -83131.17848058
  entropy T*S    EENTRO =         0.00819066
  eigenvalues    EBANDS =       -34.68754748
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08978576 eV

  energy without entropy =      -11.09797642  energy(sigma->0) =      -11.09251598
  exchange ACFDT corr.  =         0.00336676  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6486
    SETDIJ:  cpu time      1.2200: real time      1.2258
    TRIAL :  cpu time     21.8467: real time     22.0202
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0894: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.8010: real time     23.9864

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3936334E-04  (-0.2004609E-03)
 number of electron      12.0000000 magnetization       0.2338518
 augmentation part       -0.0035570 magnetization       0.0002334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.35019330
  -Hartree energ DENC   =      -481.81936676
  -exchange      EXHF   =        26.33933878
  -V(xc)+E(xc)   XCENC  =       -66.96172373
  PAW double counting   =     83212.01155328   -83131.24305266
  entropy T*S    EENTRO =         0.00818989
  eigenvalues    EBANDS =       -34.68439114
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08982512 eV

  energy without entropy =      -11.09801502  energy(sigma->0) =      -11.09255509
  exchange ACFDT corr.  =         0.00336668  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6484
    SETDIJ:  cpu time      1.2217: real time      1.2271
    TRIAL :  cpu time     21.8625: real time     22.0353
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0895: real time      0.0905
    --------------------------------------------
      LOOP:  cpu time     23.8185: real time     24.0028

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2973857E-04  (-0.1761332E-04)
 number of electron      12.0000000 magnetization       0.2338527
 augmentation part       -0.0035570 magnetization       0.0002334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.35019330
  -Hartree energ DENC   =      -481.82231656
  -exchange      EXHF   =        26.33935620
  -V(xc)+E(xc)   XCENC  =       -66.96171846
  PAW double counting   =     83212.19321874   -83131.42471718
  entropy T*S    EENTRO =         0.00818994
  eigenvalues    EBANDS =       -34.68149395
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08985486 eV

  energy without entropy =      -11.09804480  energy(sigma->0) =      -11.09258484
  exchange ACFDT corr.  =         0.00336650  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6489
    SETDIJ:  cpu time      1.2208: real time      1.2261
    TRIAL :  cpu time     21.8559: real time     22.0297
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0895: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.8110: real time     23.9963

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1497514E-04  (-0.5150857E-04)
 number of electron      12.0000000 magnetization       0.2338516
 augmentation part       -0.0035570 magnetization       0.0002334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.35019330
  -Hartree energ DENC   =      -481.82300042
  -exchange      EXHF   =        26.33936539
  -V(xc)+E(xc)   XCENC  =       -66.96171528
  PAW double counting   =     83212.37210751   -83131.60360579
  entropy T*S    EENTRO =         0.00819032
  eigenvalues    EBANDS =       -34.68083764
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08986984 eV

  energy without entropy =      -11.09806015  energy(sigma->0) =      -11.09259994
  exchange ACFDT corr.  =         0.00336654  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6484
    SETDIJ:  cpu time      1.2265: real time      1.2323
    TRIAL :  cpu time     21.9287: real time     22.1029
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.7807: real time     21.9546
    CHARGE:  cpu time      0.0890: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     45.6699: real time     46.0296

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6227128E-05  (-0.5854250E-05)
 number of electron      12.0000000 magnetization       0.2338518
 augmentation part       -0.0035569 magnetization       0.0002334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.35019330
  -Hartree energ DENC   =      -481.82217214
  -exchange      EXHF   =        26.33936765
  -V(xc)+E(xc)   XCENC  =       -66.96171489
  PAW double counting   =     83212.54812693   -83131.77962375
  entropy T*S    EENTRO =         0.00819036
  eigenvalues    EBANDS =       -34.68167527
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08987606 eV

  energy without entropy =      -11.09806642  energy(sigma->0) =      -11.09260618
  exchange ACFDT corr.  =         0.00336665  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.0806


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5964       2 -70.3335       3 -70.3179       4 -70.5638
 
 
 
 E-fermi :   2.5774     XC(G=0):  -4.8095     alpha+bet : -8.1680

 Fermi energy:         2.5774052985

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2366      1.00000
      2     -10.0886      1.00000
      3      -8.0773      1.00000
      4      -5.5090      1.00000
      5      -2.1106      1.00000
      6       1.4049      1.00000
      7       4.4078     -0.00000
      8       6.4616     -0.00000
      9       6.5832     -0.00000
     10      10.6878      0.00000
     11      10.8237      0.00000
     12      15.6919      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4003      1.00000
      2      -9.2486      1.00000
      3      -7.2246      1.00000
      4      -4.6438      1.00000
      5      -1.2496      1.00000
      6       2.2704      1.02607
      7       5.1200     -0.00000
      8       7.1388     -0.00000
      9       7.2459     -0.00000
     10       9.2171      0.00000
     11      10.0157      0.00000
     12      11.3147      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4003      1.00000
      2      -9.2486      1.00000
      3      -7.2246      1.00000
      4      -4.6438      1.00000
      5      -1.2496      1.00000
      6       2.2704      1.02607
      7       5.1200     -0.00000
      8       7.1388     -0.00000
      9       7.2459     -0.00000
     10       9.2171      0.00000
     11      10.0157      0.00000
     12      11.3147      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4003      1.00000
      2      -9.2486      1.00000
      3      -7.2246      1.00000
      4      -4.6438      1.00000
      5      -1.2496      1.00000
      6       2.2704      1.02607
      7       5.1200     -0.00000
      8       7.1388     -0.00000
      9       7.2459     -0.00000
     10       9.2171      0.00000
     11      10.0157      0.00000
     12      11.3147      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8886      1.00000
      2      -6.7238      1.00000
      3      -4.6637      1.00000
      4      -2.0906      1.00000
      5       1.1608      1.00000
      6       2.2114      1.01332
      7       3.4097     -0.00000
      8       4.8856     -0.00000
      9       5.3635     -0.00000
     10       7.3098     -0.00000
     11       7.6726     -0.00000
     12       9.2471      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8886      1.00000
      2      -6.7238      1.00000
      3      -4.6637      1.00000
      4      -2.0906      1.00000
      5       1.1608      1.00000
      6       2.2114      1.01332
      7       3.4097     -0.00000
      8       4.8856     -0.00000
      9       5.3635     -0.00000
     10       7.3098     -0.00000
     11       7.6726     -0.00000
     12       9.2472      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8886      1.00000
      2      -6.7238      1.00000
      3      -4.6637      1.00000
      4      -2.0906      1.00000
      5       1.1608      1.00000
      6       2.2114      1.01332
      7       3.4097     -0.00000
      8       4.8856     -0.00000
      9       5.3635     -0.00000
     10       7.3098     -0.00000
     11       7.6726     -0.00000
     12       9.2472      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7073      1.00000
      2      -3.6875      1.00000
      3      -2.5419      1.00000
      4      -2.5292      1.00000
      5      -0.7671      1.00000
      6       0.0869      1.00000
      7       2.1797      1.00830
      8       2.3984      1.01046
      9       5.2016     -0.00000
     10       5.5726     -0.00000
     11       8.1677      0.00000
     12       8.8187      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7073      1.00000
      2      -3.6875      1.00000
      3      -2.5419      1.00000
      4      -2.5292      1.00000
      5      -0.7671      1.00000
      6       0.0869      1.00000
      7       2.1797      1.00830
      8       2.3984      1.01046
      9       5.2016     -0.00000
     10       5.5726     -0.00000
     11       8.1677      0.00000
     12       8.8187      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7073      1.00000
      2      -3.6875      1.00000
      3      -2.5419      1.00000
      4      -2.5292      1.00000
      5      -0.7671      1.00000
      6       0.0869      1.00000
      7       2.1797      1.00830
      8       2.3984      1.01046
      9       5.2016     -0.00000
     10       5.5726     -0.00000
     11       8.1677      0.00000
     12       8.8187      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7255      1.00000
      2      -7.5662      1.00000
      3      -5.5157      1.00000
      4      -2.9248      1.00000
      5       0.4506      1.00000
      6       3.8113     -0.00000
      7       5.8092     -0.00000
      8       6.2858     -0.00000
      9       6.8433     -0.00000
     10       7.1445     -0.00000
     11       7.2513     -0.00000
     12       8.6468      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7255      1.00000
      2      -7.5662      1.00000
      3      -5.5157      1.00000
      4      -2.9248      1.00000
      5       0.4506      1.00000
      6       3.8113     -0.00000
      7       5.8092     -0.00000
      8       6.2858     -0.00000
      9       6.8433     -0.00000
     10       7.1445     -0.00000
     11       7.2513     -0.00000
     12       8.6468      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7255      1.00000
      2      -7.5662      1.00000
      3      -5.5157      1.00000
      4      -2.9248      1.00000
      5       0.4506      1.00000
      6       3.8113     -0.00000
      7       5.8092     -0.00000
      8       6.2858     -0.00000
      9       6.8433     -0.00000
     10       7.1445     -0.00000
     11       7.2513     -0.00000
     12       8.6468      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3627      1.00000
      2      -4.1946      1.00000
      3      -2.1293      1.00000
      4      -0.4338      1.00000
      5       0.2805      1.00000
      6       1.1816      1.00000
      7       2.9862     -0.00693
      8       3.7743     -0.00000
      9       4.5380     -0.00000
     10       5.3128     -0.00000
     11       6.0526     -0.00000
     12       7.2587     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3627      1.00000
      2      -4.1946      1.00000
      3      -2.1293      1.00000
      4      -0.4338      1.00000
      5       0.2805      1.00000
      6       1.1816      1.00000
      7       2.9862     -0.00693
      8       3.7743     -0.00000
      9       4.5380     -0.00000
     10       5.3128     -0.00000
     11       6.0526     -0.00000
     12       7.2587     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3627      1.00000
      2      -4.1946      1.00000
      3      -2.1293      1.00000
      4      -0.4338      1.00000
      5       0.2805      1.00000
      6       1.1816      1.00000
      7       2.9862     -0.00693
      8       3.7743     -0.00000
      9       4.5380     -0.00000
     10       5.3128     -0.00000
     11       6.0526     -0.00000
     12       7.2587     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3627      1.00000
      2      -4.1946      1.00000
      3      -2.1293      1.00000
      4      -0.4338      1.00000
      5       0.2805      1.00000
      6       1.1816      1.00000
      7       2.9862     -0.00693
      8       3.7743     -0.00000
      9       4.5380     -0.00000
     10       5.3128     -0.00000
     11       6.0526     -0.00000
     12       7.2587     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3627      1.00000
      2      -4.1946      1.00000
      3      -2.1293      1.00000
      4      -0.4338      1.00000
      5       0.2805      1.00000
      6       1.1816      1.00000
      7       2.9862     -0.00693
      8       3.7743     -0.00000
      9       4.5380     -0.00000
     10       5.3128     -0.00000
     11       6.0526     -0.00000
     12       7.2587     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3627      1.00000
      2      -4.1946      1.00000
      3      -2.1293      1.00000
      4      -0.4338      1.00000
      5       0.2805      1.00000
      6       1.1816      1.00000
      7       2.9862     -0.00693
      8       3.7743     -0.00000
      9       4.5380     -0.00000
     10       5.3128     -0.00000
     11       6.0526     -0.00000
     12       7.2587     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1796      1.00000
      2      -1.1275      1.00000
      3      -1.1275      1.00000
      4      -0.1167      1.00000
      5      -0.1011      1.00000
      6      -0.0225      1.00000
      7       1.6999      1.00000
      8       1.7135      1.00000
      9       3.1824     -0.00008
     10       4.7520     -0.00000
     11       4.9937     -0.00000
     12       4.9968     -0.00000
 Fermi energy:         2.5774052985

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1415      1.00000
      2      -9.9802      1.00000
      3      -7.9468      1.00000
      4      -5.2775      1.00000
      5      -1.8752      1.00000
      6       2.0922      1.00160
      7       4.5182     -0.00000
      8       6.5314     -0.00000
      9       6.7225     -0.00000
     10      10.7921      0.00000
     11      10.9031      0.00000
     12      15.7359      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3081      1.00000
      2      -9.1451      1.00000
      3      -7.1039      1.00000
      4      -4.4293      1.00000
      5      -1.0478      1.00000
      6       2.8577     -0.03172
      7       5.2095     -0.00000
      8       7.1946     -0.00000
      9       7.3637     -0.00000
     10       9.2698      0.00000
     11      10.0695      0.00000
     12      11.3943      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3081      1.00000
      2      -9.1451      1.00000
      3      -7.1039      1.00000
      4      -4.4293      1.00000
      5      -1.0478      1.00000
      6       2.8577     -0.03172
      7       5.2095     -0.00000
      8       7.1946     -0.00000
      9       7.3637     -0.00000
     10       9.2698      0.00000
     11      10.0695      0.00000
     12      11.3943      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3081      1.00000
      2      -9.1451      1.00000
      3      -7.1039      1.00000
      4      -4.4293      1.00000
      5      -1.0478      1.00000
      6       2.8577     -0.03172
      7       5.2095     -0.00000
      8       7.1946     -0.00000
      9       7.3637     -0.00000
     10       9.2698      0.00000
     11      10.0695      0.00000
     12      11.3943      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8041      1.00000
      2      -6.6312      1.00000
      3      -4.5633      1.00000
      4      -1.9086      1.00000
      5       1.2647      1.00000
      6       2.3139      1.03430
      7       3.4820     -0.00000
      8       5.2007     -0.00000
      9       5.4347     -0.00000
     10       7.3490     -0.00000
     11       7.7833     -0.00000
     12       9.2745      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8041      1.00000
      2      -6.6312      1.00000
      3      -4.5633      1.00000
      4      -1.9086      1.00000
      5       1.2647      1.00000
      6       2.3139      1.03430
      7       3.4820     -0.00000
      8       5.2007     -0.00000
      9       5.4347     -0.00000
     10       7.3490     -0.00000
     11       7.7833     -0.00000
     12       9.2745      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8041      1.00000
      2      -6.6312      1.00000
      3      -4.5633      1.00000
      4      -1.9086      1.00000
      5       1.2647      1.00000
      6       2.3139      1.03430
      7       3.4820     -0.00000
      8       5.2007     -0.00000
      9       5.4347     -0.00000
     10       7.3490     -0.00000
     11       7.7833     -0.00000
     12       9.2745      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6468      1.00000
      2      -3.6009      1.00000
      3      -2.4764      1.00000
      4      -2.4339      1.00000
      5      -0.6883      1.00000
      6       0.1584      1.00000
      7       2.2808      1.02840
      8       2.6432      0.23751
      9       5.2876     -0.00000
     10       5.6747     -0.00000
     11       8.3530      0.00000
     12       9.0120      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6468      1.00000
      2      -3.6009      1.00000
      3      -2.4764      1.00000
      4      -2.4339      1.00000
      5      -0.6883      1.00000
      6       0.1584      1.00000
      7       2.2808      1.02840
      8       2.6432      0.23752
      9       5.2876     -0.00000
     10       5.6747     -0.00000
     11       8.3530      0.00000
     12       9.0120      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6468      1.00000
      2      -3.6009      1.00000
      3      -2.4764      1.00000
      4      -2.4339      1.00000
      5      -0.6883      1.00000
      6       0.1584      1.00000
      7       2.2808      1.02840
      8       2.6432      0.23751
      9       5.2876     -0.00000
     10       5.6747     -0.00000
     11       8.3530      0.00000
     12       9.0120      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6388      1.00000
      2      -7.4710      1.00000
      3      -5.4111      1.00000
      4      -2.7383      1.00000
      5       0.5945      1.00000
      6       4.2069     -0.00000
      7       5.8771     -0.00000
      8       6.3475     -0.00000
      9       6.8822     -0.00000
     10       7.1986     -0.00000
     11       7.3153     -0.00000
     12       8.6688      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6388      1.00000
      2      -7.4710      1.00000
      3      -5.4111      1.00000
      4      -2.7383      1.00000
      5       0.5945      1.00000
      6       4.2069     -0.00000
      7       5.8771     -0.00000
      8       6.3475     -0.00000
      9       6.8822     -0.00000
     10       7.1986     -0.00000
     11       7.3153     -0.00000
     12       8.6688      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6388      1.00000
      2      -7.4710      1.00000
      3      -5.4111      1.00000
      4      -2.7383      1.00000
      5       0.5945      1.00000
      6       4.2069     -0.00000
      7       5.8771     -0.00000
      8       6.3475     -0.00000
      9       6.8822     -0.00000
     10       7.1986     -0.00000
     11       7.3153     -0.00000
     12       8.6688      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2853      1.00000
      2      -4.1120      1.00000
      3      -2.0430      1.00000
      4      -0.3496      1.00000
      5       0.3644      1.00000
      6       1.2991      1.00000
      7       3.0519     -0.00201
      8       3.8584     -0.00000
      9       4.6381     -0.00000
     10       5.3965     -0.00000
     11       6.1536     -0.00000
     12       7.4611     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2853      1.00000
      2      -4.1120      1.00000
      3      -2.0430      1.00000
      4      -0.3496      1.00000
      5       0.3644      1.00000
      6       1.2991      1.00000
      7       3.0519     -0.00201
      8       3.8584     -0.00000
      9       4.6381     -0.00000
     10       5.3965     -0.00000
     11       6.1536     -0.00000
     12       7.4611     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2853      1.00000
      2      -4.1120      1.00000
      3      -2.0430      1.00000
      4      -0.3496      1.00000
      5       0.3644      1.00000
      6       1.2991      1.00000
      7       3.0519     -0.00201
      8       3.8584     -0.00000
      9       4.6381     -0.00000
     10       5.3965     -0.00000
     11       6.1536     -0.00000
     12       7.4611     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2853      1.00000
      2      -4.1120      1.00000
      3      -2.0430      1.00000
      4      -0.3496      1.00000
      5       0.3644      1.00000
      6       1.2991      1.00000
      7       3.0519     -0.00201
      8       3.8584     -0.00000
      9       4.6381     -0.00000
     10       5.3965     -0.00000
     11       6.1536     -0.00000
     12       7.4611     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2853      1.00000
      2      -4.1120      1.00000
      3      -2.0430      1.00000
      4      -0.3496      1.00000
      5       0.3644      1.00000
      6       1.2991      1.00000
      7       3.0519     -0.00201
      8       3.8584     -0.00000
      9       4.6381     -0.00000
     10       5.3965     -0.00000
     11       6.1536     -0.00000
     12       7.4611     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2853      1.00000
      2      -4.1120      1.00000
      3      -2.0430      1.00000
      4      -0.3496      1.00000
      5       0.3644      1.00000
      6       1.2991      1.00000
      7       3.0519     -0.00201
      8       3.8584     -0.00000
      9       4.6381     -0.00000
     10       5.3965     -0.00000
     11       6.1536     -0.00000
     12       7.4611     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1342      1.00000
      2      -1.0459      1.00000
      3      -1.0456      1.00000
      4      -0.0309      1.00000
      5      -0.0170      1.00000
      6       0.0192      1.00000
      7       1.7501      1.00000
      8       1.7638      1.00000
      9       3.2609     -0.00001
     10       4.8527     -0.00000
     11       5.1280     -0.00000
     12       5.1290     -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
  8.089  13.810  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000
 13.810  23.570  -0.000  -0.003  -0.000  -0.000  -0.008  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.879   0.000   0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.775   0.000   0.000
 -0.005  -0.008   0.000   5.470   0.000   0.000  15.782   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.088  13.808   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.808  23.567   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.878   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.879   0.000   0.000   5.469   0.000
  0.000   0.000   0.000   0.000   1.878   0.000   0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.773  -0.000   0.000
 -0.005  -0.009   0.000   5.469   0.000  -0.000  15.780   0.000
  0.000   0.000   0.000   0.000   5.467   0.000   0.000  15.773
 total augmentation occupancy for first ion, spin component:           1
115.882 -61.891  -0.000  -0.289  -0.000   0.000   0.011   0.000
-61.891  33.056   0.000   0.145   0.000  -0.000  -0.005  -0.000
 -0.000   0.000   2.065   0.000  -0.000  -0.320  -0.000   0.000
 -0.289   0.145   0.000   1.654   0.000  -0.000  -0.254  -0.000
 -0.000   0.000  -0.000   0.000   2.065   0.000  -0.000  -0.320
  0.000  -0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
  0.011  -0.005  -0.000  -0.254  -0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.320  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.048   0.020   0.000   0.139   0.000  -0.000  -0.021  -0.000
  0.020  -0.007  -0.000  -0.074  -0.000   0.000   0.011   0.000
  0.000  -0.000   0.017  -0.000   0.000  -0.003   0.000  -0.000
  0.139  -0.074  -0.000   0.166  -0.000   0.000  -0.024   0.000
  0.000  -0.000   0.000  -0.000   0.017  -0.000   0.000  -0.003
 -0.000   0.000  -0.003   0.000  -0.000   0.000  -0.000   0.000
 -0.021   0.011   0.000  -0.024   0.000  -0.000   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.003   0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.9074: real time     18.0329
    FORNL :  cpu time      0.3024: real time      0.3063
    FORCOR:  cpu time      1.8640: real time      1.8747
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.352E-06 -.569E-06 0.152E+03   0.434E-13 0.266E-13 -.151E+03   0.443E-06 0.537E-06 -.801E+00
   -.339E-06 0.219E-06 0.487E+02   -.122E-12 -.693E-13 -.497E+02   0.367E-06 -.212E-06 0.107E+01
   0.409E-06 0.634E-06 -.488E+02   0.120E-12 0.700E-13 0.498E+02   -.507E-06 -.719E-06 -.104E+01
   0.262E-06 -.168E-06 -.152E+03   -.409E-13 -.225E-13 0.151E+03   -.220E-06 0.822E-07 0.772E+00
 -----------------------------------------------------------------------------------------------
   -.311E-06 -.290E-07 0.331E-01   0.721E-15 0.484E-14 -.284E-13   0.825E-07 -.311E-06 -.518E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.021423
      1.42873      0.82488      2.36318        -0.000000     -0.000000      0.012107
      2.85746      1.64976      4.78025         0.000000      0.000000      0.014492
      0.00000      0.00000      7.14962         0.000001      0.000000     -0.005176
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.027719


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08987606 eV

  energy  without entropy=      -11.09806642  energy(sigma->0) =      -11.09260618
 
 d Force = 0.2428330E-05[ 0.233E-05, 0.252E-05]  d Energy = 0.1118329E-05 0.131E-05
 d Force = 0.4719151E-01[ 0.472E-01, 0.472E-01]  d Ewald  = 0.4719151E-01 0.531E-11


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8740: real time      1.8847


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.185E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0086
 eigenvalue spectrum of G is  0.0086


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0053: real time      0.0522
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0165: real time      0.0166
    POTLOK:  cpu time      1.8631: real time      1.8739
    EDDIAG:  cpu time     21.7800: real time     21.9518
    CHARGE:  cpu time      0.0888: real time      0.0897
 writing wavefunctions
     LOOP+:  cpu time    258.3116: real time    260.4010


--------------------------------------- Iteration     56(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6449: real time      0.6500
    SETDIJ:  cpu time      1.2277: real time      1.2334
    TRIAL :  cpu time     21.8697: real time     22.0434
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0892: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.8344: real time     24.0204

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1151773E-02  (-0.3625354E-02)
 number of electron      12.0000000 magnetization       0.2338562
 augmentation part       -0.0035572 magnetization       0.0002335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.34364199
  -Hartree energ DENC   =      -481.82211584
  -exchange      EXHF   =        26.33937456
  -V(xc)+E(xc)   XCENC  =       -66.96171215
  PAW double counting   =     83212.68365872   -83131.91514950
  entropy T*S    EENTRO =         0.00819140
  eigenvalues    EBANDS =       -34.67403717
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08871806 eV

  energy without entropy =      -11.09690946  energy(sigma->0) =      -11.09144853
  exchange ACFDT corr.  =         0.00336603  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6489
    SETDIJ:  cpu time      1.2205: real time      1.2258
    TRIAL :  cpu time     21.8436: real time     22.0158
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0894: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time     23.7985: real time     23.9823

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7911931E-03  (-0.9765206E-04)
 number of electron      12.0000000 magnetization       0.2338549
 augmentation part       -0.0035571 magnetization       0.0002336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.34364199
  -Hartree energ DENC   =      -481.81768925
  -exchange      EXHF   =        26.33933088
  -V(xc)+E(xc)   XCENC  =       -66.96172419
  PAW double counting   =     83212.63971949   -83131.87121115
  entropy T*S    EENTRO =         0.00819148
  eigenvalues    EBANDS =       -34.67920158
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08950926 eV

  energy without entropy =      -11.09770074  energy(sigma->0) =      -11.09223975
  exchange ACFDT corr.  =         0.00336729  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6489
    SETDIJ:  cpu time      1.2215: real time      1.2267
    TRIAL :  cpu time     21.9035: real time     22.0780
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0893: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time     23.8594: real time     24.0453

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9019791E-04  (-0.9273901E-03)
 number of electron      12.0000000 magnetization       0.2338604
 augmentation part       -0.0035571 magnetization       0.0002336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.34364199
  -Hartree energ DENC   =      -481.81401321
  -exchange      EXHF   =        26.33931581
  -V(xc)+E(xc)   XCENC  =       -66.96173029
  PAW double counting   =     83212.79676731   -83132.02825737
  entropy T*S    EENTRO =         0.00819036
  eigenvalues    EBANDS =       -34.68294833
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08959945 eV

  energy without entropy =      -11.09778982  energy(sigma->0) =      -11.09232958
  exchange ACFDT corr.  =         0.00336727  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6488
    SETDIJ:  cpu time      1.2208: real time      1.2261
    TRIAL :  cpu time     21.8733: real time     22.0471
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0888: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     23.8279: real time     24.0131

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1718162E-03  (-0.4874066E-04)
 number of electron      12.0000000 magnetization       0.2338616
 augmentation part       -0.0035569 magnetization       0.0002337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.34364199
  -Hartree energ DENC   =      -481.81330985
  -exchange      EXHF   =        26.33931779
  -V(xc)+E(xc)   XCENC  =       -66.96173145
  PAW double counting   =     83213.06738330   -83132.29887372
  entropy T*S    EENTRO =         0.00819044
  eigenvalues    EBANDS =       -34.68382284
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08977127 eV

  energy without entropy =      -11.09796171  energy(sigma->0) =      -11.09250142
  exchange ACFDT corr.  =         0.00336693  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6483
    SETDIJ:  cpu time      1.2264: real time      1.2320
    TRIAL :  cpu time     21.8433: real time     22.0180
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0898: real time      0.0907
    --------------------------------------------
      LOOP:  cpu time     23.8043: real time     23.9906

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4322907E-04  (-0.2371069E-03)
 number of electron      12.0000000 magnetization       0.2338606
 augmentation part       -0.0035568 magnetization       0.0002337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.34364199
  -Hartree energ DENC   =      -481.81476363
  -exchange      EXHF   =        26.33932262
  -V(xc)+E(xc)   XCENC  =       -66.96172976
  PAW double counting   =     83213.27961578   -83132.51110890
  entropy T*S    EENTRO =         0.00819107
  eigenvalues    EBANDS =       -34.68241619
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08981450 eV

  energy without entropy =      -11.09800557  energy(sigma->0) =      -11.09254486
  exchange ACFDT corr.  =         0.00336701  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6488
    SETDIJ:  cpu time      1.2209: real time      1.2265
    TRIAL :  cpu time     21.8770: real time     22.0510
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0893: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.8323: real time     24.0178

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3632250E-04  (-0.1948973E-04)
 number of electron      12.0000000 magnetization       0.2338616
 augmentation part       -0.0035567 magnetization       0.0002337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.34364199
  -Hartree energ DENC   =      -481.81605959
  -exchange      EXHF   =        26.33932267
  -V(xc)+E(xc)   XCENC  =       -66.96172950
  PAW double counting   =     83213.42969676   -83132.66118924
  entropy T*S    EENTRO =         0.00819104
  eigenvalues    EBANDS =       -34.68115812
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08985082 eV

  energy without entropy =      -11.09804186  energy(sigma->0) =      -11.09258117
  exchange ACFDT corr.  =         0.00336727  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6490
    SETDIJ:  cpu time      1.2225: real time      1.2276
    TRIAL :  cpu time     21.8771: real time     22.0515
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0892: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.8340: real time     24.0196

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1668325E-04  (-0.6102844E-04)
 number of electron      12.0000000 magnetization       0.2338630
 augmentation part       -0.0035566 magnetization       0.0002337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.34364199
  -Hartree energ DENC   =      -481.81627565
  -exchange      EXHF   =        26.33932538
  -V(xc)+E(xc)   XCENC  =       -66.96172880
  PAW double counting   =     83213.61141605   -83132.84290800
  entropy T*S    EENTRO =         0.00819079
  eigenvalues    EBANDS =       -34.68096266
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08986751 eV

  energy without entropy =      -11.09805830  energy(sigma->0) =      -11.09259777
  exchange ACFDT corr.  =         0.00336729  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6442: real time      0.6497
    SETDIJ:  cpu time      1.2205: real time      1.2261
    TRIAL :  cpu time     21.8791: real time     22.0531
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.7916: real time     21.9642
    CHARGE:  cpu time      0.0888: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time     45.6257: real time     45.9844

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7696377E-05  (-0.6585834E-05)
 number of electron      12.0000000 magnetization       0.2338628
 augmentation part       -0.0035565 magnetization       0.0002337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.34364199
  -Hartree energ DENC   =      -481.81577681
  -exchange      EXHF   =        26.33932598
  -V(xc)+E(xc)   XCENC  =       -66.96172845
  PAW double counting   =     83213.78543771   -83133.01693318
  entropy T*S    EENTRO =         0.00819090
  eigenvalues    EBANDS =       -34.68146724
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08987520 eV

  energy without entropy =      -11.09806610  energy(sigma->0) =      -11.09260550
  exchange ACFDT corr.  =         0.00336722  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.0822


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5560       2 -70.3146       3 -70.3368       4 -70.6041
 
 
 
 E-fermi :   2.5774     XC(G=0):  -4.8095     alpha+bet : -8.1680

 Fermi energy:         2.5773565383

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2364      1.00000
      2     -10.0887      1.00000
      3      -8.0774      1.00000
      4      -5.5090      1.00000
      5      -2.1106      1.00000
      6       1.4048      1.00000
      7       4.4078     -0.00000
      8       6.4616     -0.00000
      9       6.5833     -0.00000
     10      10.6879      0.00000
     11      10.8237      0.00000
     12      15.6926      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4000      1.00000
      2      -9.2487      1.00000
      3      -7.2247      1.00000
      4      -4.6438      1.00000
      5      -1.2495      1.00000
      6       2.2703      1.02607
      7       5.1200     -0.00000
      8       7.1388     -0.00000
      9       7.2459     -0.00000
     10       9.2174      0.00000
     11      10.0155      0.00000
     12      11.3147      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4000      1.00000
      2      -9.2487      1.00000
      3      -7.2247      1.00000
      4      -4.6438      1.00000
      5      -1.2495      1.00000
      6       2.2703      1.02607
      7       5.1200     -0.00000
      8       7.1388     -0.00000
      9       7.2459     -0.00000
     10       9.2174      0.00000
     11      10.0155      0.00000
     12      11.3147      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4000      1.00000
      2      -9.2487      1.00000
      3      -7.2247      1.00000
      4      -4.6438      1.00000
      5      -1.2495      1.00000
      6       2.2703      1.02607
      7       5.1200     -0.00000
      8       7.1388     -0.00000
      9       7.2459     -0.00000
     10       9.2174      0.00000
     11      10.0155      0.00000
     12      11.3147      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8883      1.00000
      2      -6.7240      1.00000
      3      -4.6638      1.00000
      4      -2.0906      1.00000
      5       1.1608      1.00000
      6       2.2116      1.01333
      7       3.4096     -0.00000
      8       4.8854     -0.00000
      9       5.3634     -0.00000
     10       7.3098     -0.00000
     11       7.6726     -0.00000
     12       9.2472      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8883      1.00000
      2      -6.7240      1.00000
      3      -4.6638      1.00000
      4      -2.0906      1.00000
      5       1.1608      1.00000
      6       2.2116      1.01333
      7       3.4096     -0.00000
      8       4.8854     -0.00000
      9       5.3634     -0.00000
     10       7.3098     -0.00000
     11       7.6726     -0.00000
     12       9.2472      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8883      1.00000
      2      -6.7240      1.00000
      3      -4.6638      1.00000
      4      -2.0906      1.00000
      5       1.1608      1.00000
      6       2.2116      1.01333
      7       3.4096     -0.00000
      8       4.8854     -0.00000
      9       5.3634     -0.00000
     10       7.3098     -0.00000
     11       7.6726     -0.00000
     12       9.2472      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7070      1.00000
      2      -3.6873      1.00000
      3      -2.5412      1.00000
      4      -2.5303      1.00000
      5      -0.7672      1.00000
      6       0.0868      1.00000
      7       2.1797      1.00830
      8       2.3984      1.01049
      9       5.2016     -0.00000
     10       5.5727     -0.00000
     11       8.1676      0.00000
     12       8.8187      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7070      1.00000
      2      -3.6873      1.00000
      3      -2.5412      1.00000
      4      -2.5303      1.00000
      5      -0.7672      1.00000
      6       0.0868      1.00000
      7       2.1797      1.00830
      8       2.3984      1.01049
      9       5.2016     -0.00000
     10       5.5727     -0.00000
     11       8.1676      0.00000
     12       8.8187      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7070      1.00000
      2      -3.6873      1.00000
      3      -2.5412      1.00000
      4      -2.5303      1.00000
      5      -0.7672      1.00000
      6       0.0868      1.00000
      7       2.1797      1.00830
      8       2.3984      1.01049
      9       5.2016     -0.00000
     10       5.5727     -0.00000
     11       8.1676      0.00000
     12       8.8187      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7253      1.00000
      2      -7.5664      1.00000
      3      -5.5158      1.00000
      4      -2.9247      1.00000
      5       0.4506      1.00000
      6       3.8112     -0.00000
      7       5.8094     -0.00000
      8       6.2861     -0.00000
      9       6.8433     -0.00000
     10       7.1449     -0.00000
     11       7.2506     -0.00000
     12       8.6467      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7253      1.00000
      2      -7.5664      1.00000
      3      -5.5158      1.00000
      4      -2.9247      1.00000
      5       0.4506      1.00000
      6       3.8112     -0.00000
      7       5.8094     -0.00000
      8       6.2861     -0.00000
      9       6.8433     -0.00000
     10       7.1449     -0.00000
     11       7.2506     -0.00000
     12       8.6467      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7253      1.00000
      2      -7.5664      1.00000
      3      -5.5158      1.00000
      4      -2.9247      1.00000
      5       0.4506      1.00000
      6       3.8112     -0.00000
      7       5.8094     -0.00000
      8       6.2861     -0.00000
      9       6.8433     -0.00000
     10       7.1449     -0.00000
     11       7.2506     -0.00000
     12       8.6467      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3624      1.00000
      2      -4.1947      1.00000
      3      -2.1294      1.00000
      4      -0.4335      1.00000
      5       0.2804      1.00000
      6       1.1815      1.00000
      7       2.9861     -0.00692
      8       3.7743     -0.00000
      9       4.5381     -0.00000
     10       5.3128     -0.00000
     11       6.0525     -0.00000
     12       7.2586     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3624      1.00000
      2      -4.1947      1.00000
      3      -2.1294      1.00000
      4      -0.4335      1.00000
      5       0.2804      1.00000
      6       1.1815      1.00000
      7       2.9861     -0.00692
      8       3.7743     -0.00000
      9       4.5381     -0.00000
     10       5.3128     -0.00000
     11       6.0525     -0.00000
     12       7.2586     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3624      1.00000
      2      -4.1947      1.00000
      3      -2.1294      1.00000
      4      -0.4335      1.00000
      5       0.2804      1.00000
      6       1.1815      1.00000
      7       2.9861     -0.00692
      8       3.7743     -0.00000
      9       4.5381     -0.00000
     10       5.3128     -0.00000
     11       6.0525     -0.00000
     12       7.2586     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3624      1.00000
      2      -4.1947      1.00000
      3      -2.1294      1.00000
      4      -0.4335      1.00000
      5       0.2804      1.00000
      6       1.1815      1.00000
      7       2.9861     -0.00692
      8       3.7743     -0.00000
      9       4.5381     -0.00000
     10       5.3128     -0.00000
     11       6.0525     -0.00000
     12       7.2586     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3624      1.00000
      2      -4.1947      1.00000
      3      -2.1294      1.00000
      4      -0.4335      1.00000
      5       0.2804      1.00000
      6       1.1815      1.00000
      7       2.9861     -0.00692
      8       3.7743     -0.00000
      9       4.5381     -0.00000
     10       5.3128     -0.00000
     11       6.0525     -0.00000
     12       7.2586     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3624      1.00000
      2      -4.1947      1.00000
      3      -2.1294      1.00000
      4      -0.4335      1.00000
      5       0.2804      1.00000
      6       1.1815      1.00000
      7       2.9861     -0.00692
      8       3.7743     -0.00000
      9       4.5381     -0.00000
     10       5.3128     -0.00000
     11       6.0525     -0.00000
     12       7.2586     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1793      1.00000
      2      -1.1281      1.00000
      3      -1.1264      1.00000
      4      -0.1127      1.00000
      5      -0.1055      1.00000
      6      -0.0227      1.00000
      7       1.6957      1.00000
      8       1.7176      1.00000
      9       3.1823     -0.00008
     10       4.7522     -0.00000
     11       4.9893     -0.00000
     12       5.0011     -0.00000
 Fermi energy:         2.5773565383

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1412      1.00000
      2      -9.9804      1.00000
      3      -7.9469      1.00000
      4      -5.2775      1.00000
      5      -1.8752      1.00000
      6       2.0920      1.00160
      7       4.5182     -0.00000
      8       6.5314     -0.00000
      9       6.7224     -0.00000
     10      10.7921      0.00000
     11      10.9031      0.00000
     12      15.7383      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3079      1.00000
      2      -9.1452      1.00000
      3      -7.1040      1.00000
      4      -4.4292      1.00000
      5      -1.0478      1.00000
      6       2.8576     -0.03172
      7       5.2095     -0.00000
      8       7.1946     -0.00000
      9       7.3637     -0.00000
     10       9.2701      0.00000
     11      10.0692      0.00000
     12      11.3943      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3079      1.00000
      2      -9.1452      1.00000
      3      -7.1040      1.00000
      4      -4.4292      1.00000
      5      -1.0478      1.00000
      6       2.8576     -0.03172
      7       5.2095     -0.00000
      8       7.1946     -0.00000
      9       7.3637     -0.00000
     10       9.2701      0.00000
     11      10.0692      0.00000
     12      11.3943      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3079      1.00000
      2      -9.1452      1.00000
      3      -7.1040      1.00000
      4      -4.4292      1.00000
      5      -1.0478      1.00000
      6       2.8576     -0.03172
      7       5.2095     -0.00000
      8       7.1946     -0.00000
      9       7.3637     -0.00000
     10       9.2701      0.00000
     11      10.0692      0.00000
     12      11.3943      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8039      1.00000
      2      -6.6313      1.00000
      3      -4.5634      1.00000
      4      -1.9085      1.00000
      5       1.2648      1.00000
      6       2.3142      1.03431
      7       3.4818     -0.00000
      8       5.2005     -0.00000
      9       5.4346     -0.00000
     10       7.3491     -0.00000
     11       7.7833     -0.00000
     12       9.2745      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8039      1.00000
      2      -6.6313      1.00000
      3      -4.5634      1.00000
      4      -1.9085      1.00000
      5       1.2648      1.00000
      6       2.3142      1.03431
      7       3.4818     -0.00000
      8       5.2005     -0.00000
      9       5.4346     -0.00000
     10       7.3491     -0.00000
     11       7.7833     -0.00000
     12       9.2745      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8039      1.00000
      2      -6.6313      1.00000
      3      -4.5634      1.00000
      4      -1.9085      1.00000
      5       1.2648      1.00000
      6       2.3142      1.03431
      7       3.4818     -0.00000
      8       5.2005     -0.00000
      9       5.4346     -0.00000
     10       7.3491     -0.00000
     11       7.7833     -0.00000
     12       9.2745      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6465      1.00000
      2      -3.6007      1.00000
      3      -2.4765      1.00000
      4      -2.4342      1.00000
      5      -0.6884      1.00000
      6       0.1583      1.00000
      7       2.2808      1.02840
      8       2.6433      0.23742
      9       5.2876     -0.00000
     10       5.6747     -0.00000
     11       8.3529      0.00000
     12       9.0120      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6465      1.00000
      2      -3.6007      1.00000
      3      -2.4765      1.00000
      4      -2.4342      1.00000
      5      -0.6884      1.00000
      6       0.1583      1.00000
      7       2.2808      1.02840
      8       2.6433      0.23743
      9       5.2876     -0.00000
     10       5.6747     -0.00000
     11       8.3529      0.00000
     12       9.0120      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6465      1.00000
      2      -3.6007      1.00000
      3      -2.4765      1.00000
      4      -2.4342      1.00000
      5      -0.6884      1.00000
      6       0.1583      1.00000
      7       2.2808      1.02840
      8       2.6433      0.23742
      9       5.2876     -0.00000
     10       5.6747     -0.00000
     11       8.3529      0.00000
     12       9.0120      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6386      1.00000
      2      -7.4712      1.00000
      3      -5.4112      1.00000
      4      -2.7383      1.00000
      5       0.5945      1.00000
      6       4.2068     -0.00000
      7       5.8773     -0.00000
      8       6.3478     -0.00000
      9       6.8822     -0.00000
     10       7.1988     -0.00000
     11       7.3147     -0.00000
     12       8.6688      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6386      1.00000
      2      -7.4712      1.00000
      3      -5.4112      1.00000
      4      -2.7383      1.00000
      5       0.5945      1.00000
      6       4.2068     -0.00000
      7       5.8773     -0.00000
      8       6.3478     -0.00000
      9       6.8822     -0.00000
     10       7.1988     -0.00000
     11       7.3147     -0.00000
     12       8.6688      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6386      1.00000
      2      -7.4712      1.00000
      3      -5.4112      1.00000
      4      -2.7383      1.00000
      5       0.5945      1.00000
      6       4.2068     -0.00000
      7       5.8773     -0.00000
      8       6.3478     -0.00000
      9       6.8822     -0.00000
     10       7.1988     -0.00000
     11       7.3147     -0.00000
     12       8.6688      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2851      1.00000
      2      -4.1122      1.00000
      3      -2.0431      1.00000
      4      -0.3493      1.00000
      5       0.3644      1.00000
      6       1.2991      1.00000
      7       3.0518     -0.00201
      8       3.8584     -0.00000
      9       4.6383     -0.00000
     10       5.3965     -0.00000
     11       6.1535     -0.00000
     12       7.4610     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2851      1.00000
      2      -4.1122      1.00000
      3      -2.0431      1.00000
      4      -0.3493      1.00000
      5       0.3644      1.00000
      6       1.2991      1.00000
      7       3.0518     -0.00201
      8       3.8584     -0.00000
      9       4.6383     -0.00000
     10       5.3965     -0.00000
     11       6.1535     -0.00000
     12       7.4610     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2851      1.00000
      2      -4.1122      1.00000
      3      -2.0431      1.00000
      4      -0.3493      1.00000
      5       0.3644      1.00000
      6       1.2991      1.00000
      7       3.0518     -0.00201
      8       3.8584     -0.00000
      9       4.6383     -0.00000
     10       5.3965     -0.00000
     11       6.1535     -0.00000
     12       7.4610     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2851      1.00000
      2      -4.1122      1.00000
      3      -2.0431      1.00000
      4      -0.3493      1.00000
      5       0.3644      1.00000
      6       1.2991      1.00000
      7       3.0518     -0.00201
      8       3.8584     -0.00000
      9       4.6383     -0.00000
     10       5.3965     -0.00000
     11       6.1535     -0.00000
     12       7.4610     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2851      1.00000
      2      -4.1122      1.00000
      3      -2.0431      1.00000
      4      -0.3493      1.00000
      5       0.3644      1.00000
      6       1.2991      1.00000
      7       3.0518     -0.00201
      8       3.8584     -0.00000
      9       4.6383     -0.00000
     10       5.3965     -0.00000
     11       6.1535     -0.00000
     12       7.4610     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2851      1.00000
      2      -4.1122      1.00000
      3      -2.0431      1.00000
      4      -0.3493      1.00000
      5       0.3644      1.00000
      6       1.2991      1.00000
      7       3.0518     -0.00201
      8       3.8584     -0.00000
      9       4.6383     -0.00000
     10       5.3965     -0.00000
     11       6.1535     -0.00000
     12       7.4610     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1339      1.00000
      2      -1.0460      1.00000
      3      -1.0450      1.00000
      4      -0.0276      1.00000
      5      -0.0206      1.00000
      6       0.0189      1.00000
      7       1.7468      1.00000
      8       1.7670      1.00000
      9       3.2608     -0.00001
     10       4.8528     -0.00000
     11       5.1220     -0.00000
     12       5.1349     -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
  8.088  13.807   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.807  23.566   0.000  -0.003  -0.000   0.000  -0.008  -0.000
  0.000   0.000   1.878   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.879   0.000   0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.774   0.000   0.000
 -0.005  -0.008   0.000   5.470   0.000   0.000  15.781   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.087  13.806   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.806  23.563   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.878   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.879  -0.000   0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.772   0.000   0.000
 -0.005  -0.009   0.000   5.469  -0.000   0.000  15.779  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.772
 total augmentation occupancy for first ion, spin component:           1
115.892 -61.896  -0.000  -0.290  -0.000   0.000   0.011   0.000
-61.896  33.058   0.000   0.146   0.000  -0.000  -0.005  -0.000
 -0.000   0.000   2.066   0.000  -0.000  -0.320  -0.000   0.000
 -0.290   0.146   0.000   1.655  -0.000  -0.000  -0.254  -0.000
 -0.000   0.000  -0.000  -0.000   2.066   0.000   0.000  -0.320
  0.000  -0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
  0.011  -0.005  -0.000  -0.254   0.000   0.000   0.039  -0.000
  0.000  -0.000   0.000  -0.000  -0.320  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.049   0.020   0.000   0.139   0.000  -0.000  -0.021  -0.000
  0.020  -0.008  -0.000  -0.074  -0.000   0.000   0.011   0.000
  0.000  -0.000   0.017  -0.000   0.000  -0.003   0.000  -0.000
  0.139  -0.074  -0.000   0.166  -0.000   0.000  -0.024   0.000
  0.000  -0.000   0.000  -0.000   0.017  -0.000   0.000  -0.003
 -0.000   0.000  -0.003   0.000  -0.000   0.000  -0.000   0.000
 -0.021   0.011   0.000  -0.024   0.000  -0.000   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.003   0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.9050: real time     18.0326
    FORNL :  cpu time      0.3036: real time      0.3080
    FORCOR:  cpu time      1.8769: real time      1.8872
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.298E-06 -.673E-06 0.152E+03   0.428E-13 0.255E-13 -.151E+03   0.455E-06 0.600E-06 -.800E+00
   -.819E-06 0.917E-06 0.486E+02   -.112E-12 -.663E-13 -.497E+02   0.926E-06 -.939E-06 0.107E+01
   -.859E-07 0.125E-05 -.488E+02   0.112E-12 0.705E-13 0.498E+02   0.534E-07 -.134E-05 -.104E+01
   0.337E-06 -.289E-06 -.152E+03   -.416E-13 -.248E-13 0.151E+03   -.203E-06 0.213E-06 0.773E+00
 -----------------------------------------------------------------------------------------------
   -.125E-05 0.110E-05 -.325E-01   0.721E-15 0.484E-14 -.568E-13   0.123E-05 -.147E-05 0.111E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.008328
      1.42873      0.82488      2.36319        -0.000000     -0.000000     -0.000970
      2.85746      1.64976      4.78028        -0.000000      0.000000      0.001291
      0.00000      0.00000      7.14966         0.000000      0.000000      0.008007
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.031320


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08987520 eV

  energy  without entropy=      -11.09806610  energy(sigma->0) =      -11.09260550
 
 d Force = 0.4282990E-06[ 0.330E-06, 0.527E-06]  d Energy =-0.8616917E-06 0.129E-05
 d Force = 0.6551308E-02[ 0.655E-02, 0.655E-02]  d Ewald  = 0.6551308E-02-0.239E-11


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8629: real time      1.8735


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.322E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0079
 eigenvalue spectrum of G is  0.0079


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0053: real time      0.0584
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0164: real time      0.0165
    POTLOK:  cpu time      1.8643: real time      1.8753
    EDDIAG:  cpu time     21.7322: real time     21.9030
    CHARGE:  cpu time      0.0884: real time      0.0894
 writing wavefunctions
     LOOP+:  cpu time    258.2687: real time    260.3985


--------------------------------------- Iteration     57(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6445: real time      0.6496
    SETDIJ:  cpu time      1.2194: real time      1.2250
    TRIAL :  cpu time     21.7918: real time     21.9677
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0887: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.7471: real time     23.9358

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1354971E-02  (-0.4271249E-02)
 number of electron      12.0000000 magnetization       0.2339035
 augmentation part       -0.0035584 magnetization       0.0002338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.29985541
  -Hartree energ DENC   =      -481.79185846
  -exchange      EXHF   =        26.33917542
  -V(xc)+E(xc)   XCENC  =       -66.96177379
  PAW double counting   =     83212.39553393   -83131.62700365
  entropy T*S    EENTRO =         0.00819375
  eigenvalues    EBANDS =       -34.66006967
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08851253 eV

  energy without entropy =      -11.09670629  energy(sigma->0) =      -11.09124379
  exchange ACFDT corr.  =         0.00337061  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6484
    SETDIJ:  cpu time      1.2264: real time      1.2322
    TRIAL :  cpu time     21.8441: real time     22.0181
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0888: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time     23.8042: real time     23.9899

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9308264E-03  (-0.1173494E-03)
 number of electron      12.0000000 magnetization       0.2338999
 augmentation part       -0.0035585 magnetization       0.0002336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.29985541
  -Hartree energ DENC   =      -481.77991377
  -exchange      EXHF   =        26.33911588
  -V(xc)+E(xc)   XCENC  =       -66.96179881
  PAW double counting   =     83212.40184062   -83131.63332457
  entropy T*S    EENTRO =         0.00819396
  eigenvalues    EBANDS =       -34.67284502
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08944336 eV

  energy without entropy =      -11.09763732  energy(sigma->0) =      -11.09217468
  exchange ACFDT corr.  =         0.00337034  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6489
    SETDIJ:  cpu time      1.2316: real time      1.2369
    TRIAL :  cpu time     21.8398: real time     22.0137
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0892: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     23.8053: real time     23.9909

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1083549E-03  (-0.1091177E-02)
 number of electron      12.0000000 magnetization       0.2338960
 augmentation part       -0.0035587 magnetization       0.0002335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.29985541
  -Hartree energ DENC   =      -481.77052978
  -exchange      EXHF   =        26.33905012
  -V(xc)+E(xc)   XCENC  =       -66.96182276
  PAW double counting   =     83212.22289014   -83131.45437363
  entropy T*S    EENTRO =         0.00819505
  eigenvalues    EBANDS =       -34.68224834
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08955172 eV

  energy without entropy =      -11.09774677  energy(sigma->0) =      -11.09228340
  exchange ACFDT corr.  =         0.00337026  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6486
    SETDIJ:  cpu time      1.2218: real time      1.2271
    TRIAL :  cpu time     21.8386: real time     22.0129
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0896: real time      0.0905
    --------------------------------------------
      LOOP:  cpu time     23.7948: real time     23.9805

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1998166E-03  (-0.6014838E-04)
 number of electron      12.0000000 magnetization       0.2338996
 augmentation part       -0.0035588 magnetization       0.0002334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.29985541
  -Hartree energ DENC   =      -481.76875856
  -exchange      EXHF   =        26.33900995
  -V(xc)+E(xc)   XCENC  =       -66.96183705
  PAW double counting   =     83212.10119133   -83131.33267336
  entropy T*S    EENTRO =         0.00819464
  eigenvalues    EBANDS =       -34.68416746
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08975153 eV

  energy without entropy =      -11.09794617  energy(sigma->0) =      -11.09248308
  exchange ACFDT corr.  =         0.00337060  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6443: real time      0.6492
    SETDIJ:  cpu time      1.2190: real time      1.2251
    TRIAL :  cpu time     21.8749: real time     22.0482
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0889: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.8285: real time     24.0142

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5314343E-04  (-0.2777750E-03)
 number of electron      12.0000000 magnetization       0.2339051
 augmentation part       -0.0035588 magnetization       0.0002334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.29985541
  -Hartree energ DENC   =      -481.77165068
  -exchange      EXHF   =        26.33901471
  -V(xc)+E(xc)   XCENC  =       -66.96183600
  PAW double counting   =     83212.15729276   -83131.38877388
  entropy T*S    EENTRO =         0.00819381
  eigenvalues    EBANDS =       -34.68133479
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08980468 eV

  energy without entropy =      -11.09799848  energy(sigma->0) =      -11.09253595
  exchange ACFDT corr.  =         0.00337053  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6483
    SETDIJ:  cpu time      1.2311: real time      1.2367
    TRIAL :  cpu time     21.8671: real time     22.0411
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0895: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.8327: real time     24.0180

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4180570E-04  (-0.2365288E-04)
 number of electron      12.0000000 magnetization       0.2339058
 augmentation part       -0.0035588 magnetization       0.0002334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.29985541
  -Hartree energ DENC   =      -481.77435195
  -exchange      EXHF   =        26.33903121
  -V(xc)+E(xc)   XCENC  =       -66.96183086
  PAW double counting   =     83212.35080227   -83131.58228252
  entropy T*S    EENTRO =         0.00819387
  eigenvalues    EBANDS =       -34.67869701
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08984648 eV

  energy without entropy =      -11.09804035  energy(sigma->0) =      -11.09257777
  exchange ACFDT corr.  =         0.00337033  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6486
    SETDIJ:  cpu time      1.2212: real time      1.2267
    TRIAL :  cpu time     21.8761: real time     22.0495
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0893: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time     23.8314: real time     24.0164

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2018057E-04  (-0.7152670E-04)
 number of electron      12.0000000 magnetization       0.2339045
 augmentation part       -0.0035588 magnetization       0.0002334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.29985541
  -Hartree energ DENC   =      -481.77501422
  -exchange      EXHF   =        26.33903935
  -V(xc)+E(xc)   XCENC  =       -66.96182815
  PAW double counting   =     83212.53353178   -83131.76501098
  entropy T*S    EENTRO =         0.00819428
  eigenvalues    EBANDS =       -34.67806687
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08986666 eV

  energy without entropy =      -11.09806094  energy(sigma->0) =      -11.09259809
  exchange ACFDT corr.  =         0.00337037  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6492
    SETDIJ:  cpu time      1.2203: real time      1.2258
    TRIAL :  cpu time     21.9096: real time     22.0850
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.7007: real time     21.8715
    CHARGE:  cpu time      0.0892: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     45.5650: real time     45.9231

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8875926E-05  (-0.7847258E-05)
 number of electron      12.0000000 magnetization       0.2339046
 augmentation part       -0.0035587 magnetization       0.0002334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.29985541
  -Hartree energ DENC   =      -481.77426354
  -exchange      EXHF   =        26.33904083
  -V(xc)+E(xc)   XCENC  =       -66.96182809
  PAW double counting   =     83212.71738450   -83131.94886525
  entropy T*S    EENTRO =         0.00819431
  eigenvalues    EBANDS =       -34.67882545
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08987554 eV

  energy without entropy =      -11.09806985  energy(sigma->0) =      -11.09260698
  exchange ACFDT corr.  =         0.00337050  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.0668


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5996       2 -70.3349       3 -70.3162       4 -70.5604
 
 
 
 E-fermi :   2.5772     XC(G=0):  -4.8095     alpha+bet : -8.1680

 Fermi energy:         2.5772304510

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2362      1.00000
      2     -10.0882      1.00000
      3      -8.0771      1.00000
      4      -5.5091      1.00000
      5      -2.1106      1.00000
      6       1.4046      1.00000
      7       4.4076     -0.00000
      8       6.4615     -0.00000
      9       6.5830     -0.00000
     10      10.6877      0.00000
     11      10.8236      0.00000
     12      15.6923      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3999      1.00000
      2      -9.2482      1.00000
      3      -7.2244      1.00000
      4      -4.6440      1.00000
      5      -1.2495      1.00000
      6       2.2702      1.02605
      7       5.1197     -0.00000
      8       7.1387     -0.00000
      9       7.2457     -0.00000
     10       9.2175      0.00000
     11      10.0160      0.00000
     12      11.3146      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3999      1.00000
      2      -9.2482      1.00000
      3      -7.2244      1.00000
      4      -4.6440      1.00000
      5      -1.2495      1.00000
      6       2.2702      1.02605
      7       5.1197     -0.00000
      8       7.1387     -0.00000
      9       7.2457     -0.00000
     10       9.2175      0.00000
     11      10.0160      0.00000
     12      11.3146      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3999      1.00000
      2      -9.2482      1.00000
      3      -7.2244      1.00000
      4      -4.6440      1.00000
      5      -1.2495      1.00000
      6       2.2702      1.02605
      7       5.1197     -0.00000
      8       7.1387     -0.00000
      9       7.2457     -0.00000
     10       9.2175      0.00000
     11      10.0160      0.00000
     12      11.3146      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8881      1.00000
      2      -6.7235      1.00000
      3      -4.6635      1.00000
      4      -2.0907      1.00000
      5       1.1609      1.00000
      6       2.2117      1.01342
      7       3.4100     -0.00000
      8       4.8853     -0.00000
      9       5.3637     -0.00000
     10       7.3095     -0.00000
     11       7.6724     -0.00000
     12       9.2470      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8881      1.00000
      2      -6.7235      1.00000
      3      -4.6635      1.00000
      4      -2.0907      1.00000
      5       1.1609      1.00000
      6       2.2117      1.01342
      7       3.4100     -0.00000
      8       4.8853     -0.00000
      9       5.3637     -0.00000
     10       7.3095     -0.00000
     11       7.6724     -0.00000
     12       9.2470      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8881      1.00000
      2      -6.7235      1.00000
      3      -4.6635      1.00000
      4      -2.0907      1.00000
      5       1.1609      1.00000
      6       2.2117      1.01342
      7       3.4100     -0.00000
      8       4.8853     -0.00000
      9       5.3637     -0.00000
     10       7.3095     -0.00000
     11       7.6724     -0.00000
     12       9.2470      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7069      1.00000
      2      -3.6871      1.00000
      3      -2.5418      1.00000
      4      -2.5286      1.00000
      5      -0.7669      1.00000
      6       0.0871      1.00000
      7       2.1796      1.00830
      8       2.3983      1.01045
      9       5.2017     -0.00000
     10       5.5726     -0.00000
     11       8.1675      0.00000
     12       8.8186      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7069      1.00000
      2      -3.6871      1.00000
      3      -2.5418      1.00000
      4      -2.5286      1.00000
      5      -0.7669      1.00000
      6       0.0871      1.00000
      7       2.1796      1.00830
      8       2.3983      1.01045
      9       5.2017     -0.00000
     10       5.5726     -0.00000
     11       8.1675      0.00000
     12       8.8186      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7069      1.00000
      2      -3.6871      1.00000
      3      -2.5418      1.00000
      4      -2.5286      1.00000
      5      -0.7669      1.00000
      6       0.0871      1.00000
      7       2.1796      1.00830
      8       2.3983      1.01045
      9       5.2017     -0.00000
     10       5.5726     -0.00000
     11       8.1675      0.00000
     12       8.8186      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7251      1.00000
      2      -7.5659      1.00000
      3      -5.5155      1.00000
      4      -2.9249      1.00000
      5       0.4507      1.00000
      6       3.8111     -0.00000
      7       5.8094     -0.00000
      8       6.2862     -0.00000
      9       6.8432     -0.00000
     10       7.1448     -0.00000
     11       7.2516     -0.00000
     12       8.6466      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7251      1.00000
      2      -7.5659      1.00000
      3      -5.5155      1.00000
      4      -2.9249      1.00000
      5       0.4507      1.00000
      6       3.8111     -0.00000
      7       5.8094     -0.00000
      8       6.2862     -0.00000
      9       6.8432     -0.00000
     10       7.1448     -0.00000
     11       7.2516     -0.00000
     12       8.6466      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7251      1.00000
      2      -7.5659      1.00000
      3      -5.5155      1.00000
      4      -2.9249      1.00000
      5       0.4507      1.00000
      6       3.8111     -0.00000
      7       5.8094     -0.00000
      8       6.2862     -0.00000
      9       6.8432     -0.00000
     10       7.1448     -0.00000
     11       7.2516     -0.00000
     12       8.6466      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3623      1.00000
      2      -4.1942      1.00000
      3      -2.1291      1.00000
      4      -0.4334      1.00000
      5       0.2806      1.00000
      6       1.1817      1.00000
      7       2.9864     -0.00689
      8       3.7744     -0.00000
      9       4.5383     -0.00000
     10       5.3129     -0.00000
     11       6.0526     -0.00000
     12       7.2585     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3623      1.00000
      2      -4.1942      1.00000
      3      -2.1291      1.00000
      4      -0.4334      1.00000
      5       0.2806      1.00000
      6       1.1817      1.00000
      7       2.9864     -0.00689
      8       3.7744     -0.00000
      9       4.5383     -0.00000
     10       5.3129     -0.00000
     11       6.0526     -0.00000
     12       7.2585     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3623      1.00000
      2      -4.1942      1.00000
      3      -2.1291      1.00000
      4      -0.4334      1.00000
      5       0.2806      1.00000
      6       1.1817      1.00000
      7       2.9864     -0.00689
      8       3.7744     -0.00000
      9       4.5383     -0.00000
     10       5.3129     -0.00000
     11       6.0526     -0.00000
     12       7.2585     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3623      1.00000
      2      -4.1942      1.00000
      3      -2.1291      1.00000
      4      -0.4334      1.00000
      5       0.2806      1.00000
      6       1.1817      1.00000
      7       2.9864     -0.00689
      8       3.7744     -0.00000
      9       4.5383     -0.00000
     10       5.3129     -0.00000
     11       6.0526     -0.00000
     12       7.2585     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3623      1.00000
      2      -4.1942      1.00000
      3      -2.1291      1.00000
      4      -0.4334      1.00000
      5       0.2806      1.00000
      6       1.1817      1.00000
      7       2.9864     -0.00689
      8       3.7744     -0.00000
      9       4.5383     -0.00000
     10       5.3129     -0.00000
     11       6.0526     -0.00000
     12       7.2585     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3623      1.00000
      2      -4.1942      1.00000
      3      -2.1291      1.00000
      4      -0.4334      1.00000
      5       0.2806      1.00000
      6       1.1817      1.00000
      7       2.9864     -0.00689
      8       3.7744     -0.00000
      9       4.5383     -0.00000
     10       5.3129     -0.00000
     11       6.0526     -0.00000
     12       7.2585     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1792      1.00000
      2      -1.1271      1.00000
      3      -1.1271      1.00000
      4      -0.1173      1.00000
      5      -0.0998      1.00000
      6      -0.0221      1.00000
      7       1.6987      1.00000
      8       1.7152      1.00000
      9       3.1826     -0.00008
     10       4.7519     -0.00000
     11       4.9930     -0.00000
     12       4.9972     -0.00000
 Fermi energy:         2.5772304510

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1410      1.00000
      2      -9.9799      1.00000
      3      -7.9466      1.00000
      4      -5.2776      1.00000
      5      -1.8751      1.00000
      6       2.0919      1.00160
      7       4.5180     -0.00000
      8       6.5312     -0.00000
      9       6.7222     -0.00000
     10      10.7919      0.00000
     11      10.9030      0.00000
     12      15.7361      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3077      1.00000
      2      -9.1447      1.00000
      3      -7.1037      1.00000
      4      -4.4293      1.00000
      5      -1.0477      1.00000
      6       2.8575     -0.03173
      7       5.2093     -0.00000
      8       7.1945     -0.00000
      9       7.3635     -0.00000
     10       9.2702      0.00000
     11      10.0698      0.00000
     12      11.3941      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3077      1.00000
      2      -9.1447      1.00000
      3      -7.1037      1.00000
      4      -4.4293      1.00000
      5      -1.0477      1.00000
      6       2.8575     -0.03173
      7       5.2093     -0.00000
      8       7.1945     -0.00000
      9       7.3635     -0.00000
     10       9.2702      0.00000
     11      10.0698      0.00000
     12      11.3941      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3077      1.00000
      2      -9.1447      1.00000
      3      -7.1037      1.00000
      4      -4.4293      1.00000
      5      -1.0477      1.00000
      6       2.8575     -0.03173
      7       5.2093     -0.00000
      8       7.1945     -0.00000
      9       7.3635     -0.00000
     10       9.2702      0.00000
     11      10.0698      0.00000
     12      11.3941      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8037      1.00000
      2      -6.6308      1.00000
      3      -4.5631      1.00000
      4      -1.9087      1.00000
      5       1.2649      1.00000
      6       2.3143      1.03437
      7       3.4823     -0.00000
      8       5.2005     -0.00000
      9       5.4348     -0.00000
     10       7.3488     -0.00000
     11       7.7832     -0.00000
     12       9.2744      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8037      1.00000
      2      -6.6308      1.00000
      3      -4.5631      1.00000
      4      -1.9087      1.00000
      5       1.2649      1.00000
      6       2.3143      1.03437
      7       3.4823     -0.00000
      8       5.2005     -0.00000
      9       5.4348     -0.00000
     10       7.3488     -0.00000
     11       7.7832     -0.00000
     12       9.2744      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8037      1.00000
      2      -6.6308      1.00000
      3      -4.5631      1.00000
      4      -1.9087      1.00000
      5       1.2649      1.00000
      6       2.3143      1.03437
      7       3.4823     -0.00000
      8       5.2005     -0.00000
      9       5.4348     -0.00000
     10       7.3488     -0.00000
     11       7.7832     -0.00000
     12       9.2744      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6463      1.00000
      2      -3.6005      1.00000
      3      -2.4761      1.00000
      4      -2.4335      1.00000
      5      -0.6880      1.00000
      6       0.1586      1.00000
      7       2.2807      1.02842
      8       2.6432      0.23702
      9       5.2877     -0.00000
     10       5.6747     -0.00000
     11       8.3528      0.00000
     12       9.0119      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6463      1.00000
      2      -3.6005      1.00000
      3      -2.4761      1.00000
      4      -2.4335      1.00000
      5      -0.6880      1.00000
      6       0.1586      1.00000
      7       2.2807      1.02842
      8       2.6432      0.23702
      9       5.2877     -0.00000
     10       5.6747     -0.00000
     11       8.3528      0.00000
     12       9.0119      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6463      1.00000
      2      -3.6005      1.00000
      3      -2.4761      1.00000
      4      -2.4335      1.00000
      5      -0.6880      1.00000
      6       0.1586      1.00000
      7       2.2807      1.02842
      8       2.6432      0.23702
      9       5.2877     -0.00000
     10       5.6747     -0.00000
     11       8.3528      0.00000
     12       9.0119      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6384      1.00000
      2      -7.4706      1.00000
      3      -5.4109      1.00000
      4      -2.7384      1.00000
      5       0.5946      1.00000
      6       4.2067     -0.00000
      7       5.8774     -0.00000
      8       6.3479     -0.00000
      9       6.8821     -0.00000
     10       7.1988     -0.00000
     11       7.3156     -0.00000
     12       8.6687      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6384      1.00000
      2      -7.4706      1.00000
      3      -5.4109      1.00000
      4      -2.7384      1.00000
      5       0.5946      1.00000
      6       4.2067     -0.00000
      7       5.8774     -0.00000
      8       6.3479     -0.00000
      9       6.8821     -0.00000
     10       7.1988     -0.00000
     11       7.3156     -0.00000
     12       8.6687      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6384      1.00000
      2      -7.4706      1.00000
      3      -5.4109      1.00000
      4      -2.7384      1.00000
      5       0.5946      1.00000
      6       4.2067     -0.00000
      7       5.8774     -0.00000
      8       6.3479     -0.00000
      9       6.8821     -0.00000
     10       7.1988     -0.00000
     11       7.3156     -0.00000
     12       8.6687      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2849      1.00000
      2      -4.1116      1.00000
      3      -2.0428      1.00000
      4      -0.3492      1.00000
      5       0.3646      1.00000
      6       1.2993      1.00000
      7       3.0521     -0.00200
      8       3.8585     -0.00000
      9       4.6384     -0.00000
     10       5.3966     -0.00000
     11       6.1537     -0.00000
     12       7.4608     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2849      1.00000
      2      -4.1116      1.00000
      3      -2.0428      1.00000
      4      -0.3492      1.00000
      5       0.3646      1.00000
      6       1.2993      1.00000
      7       3.0521     -0.00200
      8       3.8585     -0.00000
      9       4.6384     -0.00000
     10       5.3966     -0.00000
     11       6.1537     -0.00000
     12       7.4608     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2849      1.00000
      2      -4.1116      1.00000
      3      -2.0428      1.00000
      4      -0.3492      1.00000
      5       0.3646      1.00000
      6       1.2993      1.00000
      7       3.0521     -0.00200
      8       3.8585     -0.00000
      9       4.6384     -0.00000
     10       5.3966     -0.00000
     11       6.1537     -0.00000
     12       7.4608     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2849      1.00000
      2      -4.1116      1.00000
      3      -2.0428      1.00000
      4      -0.3492      1.00000
      5       0.3646      1.00000
      6       1.2993      1.00000
      7       3.0521     -0.00200
      8       3.8585     -0.00000
      9       4.6384     -0.00000
     10       5.3966     -0.00000
     11       6.1537     -0.00000
     12       7.4608     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2849      1.00000
      2      -4.1116      1.00000
      3      -2.0428      1.00000
      4      -0.3492      1.00000
      5       0.3646      1.00000
      6       1.2993      1.00000
      7       3.0521     -0.00200
      8       3.8585     -0.00000
      9       4.6384     -0.00000
     10       5.3966     -0.00000
     11       6.1537     -0.00000
     12       7.4608     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2849      1.00000
      2      -4.1116      1.00000
      3      -2.0428      1.00000
      4      -0.3492      1.00000
      5       0.3646      1.00000
      6       1.2993      1.00000
      7       3.0521     -0.00200
      8       3.8585     -0.00000
      9       4.6384     -0.00000
     10       5.3966     -0.00000
     11       6.1537     -0.00000
     12       7.4608     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1338      1.00000
      2      -1.0455      1.00000
      3      -1.0452      1.00000
      4      -0.0314      1.00000
      5      -0.0158      1.00000
      6       0.0196      1.00000
      7       1.7490      1.00000
      8       1.7655      1.00000
      9       3.2611     -0.00001
     10       4.8525     -0.00000
     11       5.1273     -0.00000
     12       5.1295     -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
  8.089  13.810  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000
 13.810  23.570  -0.000  -0.003  -0.000  -0.000  -0.008  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.879   0.000   0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.775   0.000   0.000
 -0.005  -0.008   0.000   5.470   0.000   0.000  15.782   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.088  13.808   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.808  23.567   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879   0.000  -0.000   5.469   0.000
  0.000   0.000   0.000   0.000   1.878   0.000   0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.773  -0.000   0.000
 -0.005  -0.009  -0.000   5.469   0.000  -0.000  15.780   0.000
  0.000   0.000   0.000   0.000   5.467   0.000   0.000  15.773
 total augmentation occupancy for first ion, spin component:           1
115.882 -61.891  -0.000  -0.290  -0.000   0.000   0.011   0.000
-61.891  33.056   0.000   0.146   0.000  -0.000  -0.005  -0.000
 -0.000   0.000   2.065   0.000  -0.000  -0.320  -0.000   0.000
 -0.290   0.146   0.000   1.654   0.000  -0.000  -0.254  -0.000
 -0.000   0.000  -0.000   0.000   2.065   0.000  -0.000  -0.320
  0.000  -0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
  0.011  -0.005  -0.000  -0.254  -0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.320  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.048   0.020   0.000   0.139   0.000  -0.000  -0.021  -0.000
  0.020  -0.007  -0.000  -0.074  -0.000   0.000   0.011   0.000
  0.000  -0.000   0.017  -0.000   0.000  -0.003   0.000  -0.000
  0.139  -0.074  -0.000   0.166  -0.000   0.000  -0.024   0.000
  0.000  -0.000   0.000  -0.000   0.017  -0.000   0.000  -0.003
 -0.000   0.000  -0.003   0.000  -0.000   0.000  -0.000   0.000
 -0.021   0.011   0.000  -0.024   0.000  -0.000   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.003   0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.9066: real time     18.0325
    FORNL :  cpu time      0.3036: real time      0.3079
    FORCOR:  cpu time      1.8791: real time      1.8897
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.417E-06 -.517E-06 0.152E+03   0.436E-13 0.288E-13 -.151E+03   0.494E-06 0.488E-06 -.801E+00
   -.287E-06 0.204E-06 0.487E+02   -.121E-12 -.705E-13 -.497E+02   0.338E-06 -.181E-06 0.107E+01
   0.354E-06 0.573E-06 -.488E+02   0.120E-12 0.692E-13 0.498E+02   -.408E-06 -.618E-06 -.104E+01
   0.351E-06 -.408E-07 -.152E+03   -.418E-13 -.227E-13 0.151E+03   -.289E-06 -.166E-07 0.771E+00
 -----------------------------------------------------------------------------------------------
   -.791E-06 -.213E-06 0.389E-01   0.721E-15 0.484E-14 0.284E-13   0.135E-06 -.328E-06 -.593E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.022062
      1.42873      0.82488      2.36327        -0.000000     -0.000000      0.013324
      2.85746      1.64976      4.78046         0.000000      0.000000      0.015562
      0.00000      0.00000      7.14991         0.000000      0.000000     -0.006824
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.032816


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08987554 eV

  energy  without entropy=      -11.09806985  energy(sigma->0) =      -11.09260698
 
 d Force = 0.2113637E-05[ 0.202E-05, 0.220E-05]  d Energy = 0.3362511E-06 0.178E-05
 d Force = 0.4378658E-01[ 0.438E-01, 0.438E-01]  d Ewald  = 0.4378658E-01-0.119E-11


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8654: real time      1.8757


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.225E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0059
 eigenvalue spectrum of G is  0.0059


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0054: real time      0.0576
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0166: real time      0.0166
    POTLOK:  cpu time      1.8616: real time      1.8724
    EDDIAG:  cpu time     21.7896: real time     21.9619
    CHARGE:  cpu time      0.0888: real time      0.0897
 writing wavefunctions
     LOOP+:  cpu time    258.1234: real time    260.2401


--------------------------------------- Iteration     58(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6443: real time      0.6496
    SETDIJ:  cpu time      1.2203: real time      1.2255
    TRIAL :  cpu time     21.8617: real time     22.0359
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0893: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.8185: real time     24.0048

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1611119E-02  (-0.5070508E-02)
 number of electron      12.0000000 magnetization       0.2339092
 augmentation part       -0.0035591 magnetization       0.0002336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.29160756
  -Hartree energ DENC   =      -481.77287562
  -exchange      EXHF   =        26.33904390
  -V(xc)+E(xc)   XCENC  =       -66.96182721
  PAW double counting   =     83212.78940773   -83132.02088452
  entropy T*S    EENTRO =         0.00819554
  eigenvalues    EBANDS =       -34.67035220
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08825554 eV

  energy without entropy =      -11.09645109  energy(sigma->0) =      -11.09098739
  exchange ACFDT corr.  =         0.00336966  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6488
    SETDIJ:  cpu time      1.2271: real time      1.2327
    TRIAL :  cpu time     21.8981: real time     22.0703
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0890: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.8595: real time     24.0432

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1106422E-02  (-0.1369374E-03)
 number of electron      12.0000000 magnetization       0.2339081
 augmentation part       -0.0035591 magnetization       0.0002336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.29160756
  -Hartree energ DENC   =      -481.76849178
  -exchange      EXHF   =        26.33899497
  -V(xc)+E(xc)   XCENC  =       -66.96184106
  PAW double counting   =     83212.66354602   -83131.89502016
  entropy T*S    EENTRO =         0.00819561
  eigenvalues    EBANDS =       -34.67578620
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08936197 eV

  energy without entropy =      -11.09755758  energy(sigma->0) =      -11.09209384
  exchange ACFDT corr.  =         0.00337124  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6487
    SETDIJ:  cpu time      1.2217: real time      1.2269
    TRIAL :  cpu time     21.8253: real time     21.9983
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0893: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time     23.7814: real time     23.9658

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1264603E-03  (-0.1296838E-02)
 number of electron      12.0000000 magnetization       0.2339147
 augmentation part       -0.0035590 magnetization       0.0002336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.29160756
  -Hartree energ DENC   =      -481.76470813
  -exchange      EXHF   =        26.33897953
  -V(xc)+E(xc)   XCENC  =       -66.96184687
  PAW double counting   =     83212.79039483   -83132.02186844
  entropy T*S    EENTRO =         0.00819430
  eigenvalues    EBANDS =       -34.67967567
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08948843 eV

  energy without entropy =      -11.09768273  energy(sigma->0) =      -11.09221986
  exchange ACFDT corr.  =         0.00337122  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6488
    SETDIJ:  cpu time      1.2316: real time      1.2368
    TRIAL :  cpu time     21.8563: real time     22.0283
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0890: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.8218: real time     24.0052

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2400745E-03  (-0.6825701E-04)
 number of electron      12.0000000 magnetization       0.2339158
 augmentation part       -0.0035589 magnetization       0.0002336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.29160756
  -Hartree energ DENC   =      -481.76381802
  -exchange      EXHF   =        26.33898139
  -V(xc)+E(xc)   XCENC  =       -66.96184761
  PAW double counting   =     83213.05338973   -83132.28486543
  entropy T*S    EENTRO =         0.00819440
  eigenvalues    EBANDS =       -34.68080357
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08972850 eV

  energy without entropy =      -11.09792290  energy(sigma->0) =      -11.09245997
  exchange ACFDT corr.  =         0.00337083  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6487
    SETDIJ:  cpu time      1.2217: real time      1.2271
    TRIAL :  cpu time     21.8471: real time     22.0195
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.8028: real time     23.9867

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6052136E-04  (-0.3315875E-03)
 number of electron      12.0000000 magnetization       0.2339145
 augmentation part       -0.0035588 magnetization       0.0002336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.29160756
  -Hartree energ DENC   =      -481.76522149
  -exchange      EXHF   =        26.33898586
  -V(xc)+E(xc)   XCENC  =       -66.96184588
  PAW double counting   =     83213.23907942   -83132.47055496
  entropy T*S    EENTRO =         0.00819515
  eigenvalues    EBANDS =       -34.67946708
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08978902 eV

  energy without entropy =      -11.09798417  energy(sigma->0) =      -11.09252074
  exchange ACFDT corr.  =         0.00337092  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6487
    SETDIJ:  cpu time      1.2256: real time      1.2310
    TRIAL :  cpu time     21.8126: real time     21.9852
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0890: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.7724: real time     23.9562

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5081070E-04  (-0.2723310E-04)
 number of electron      12.0000000 magnetization       0.2339156
 augmentation part       -0.0035587 magnetization       0.0002336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.29160756
  -Hartree energ DENC   =      -481.76653839
  -exchange      EXHF   =        26.33898486
  -V(xc)+E(xc)   XCENC  =       -66.96184650
  PAW double counting   =     83213.36964482   -83132.60112056
  entropy T*S    EENTRO =         0.00819511
  eigenvalues    EBANDS =       -34.67819994
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08983983 eV

  energy without entropy =      -11.09803494  energy(sigma->0) =      -11.09257154
  exchange ACFDT corr.  =         0.00337122  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6444: real time      0.6496
    SETDIJ:  cpu time      1.2233: real time      1.2287
    TRIAL :  cpu time     21.7728: real time     21.9460
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0893: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.7312: real time     23.9159

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2331416E-04  (-0.8538612E-04)
 number of electron      12.0000000 magnetization       0.2339173
 augmentation part       -0.0035586 magnetization       0.0002337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.29160756
  -Hartree energ DENC   =      -481.76678649
  -exchange      EXHF   =        26.33898770
  -V(xc)+E(xc)   XCENC  =       -66.96184569
  PAW double counting   =     83213.55199034   -83132.78346707
  entropy T*S    EENTRO =         0.00819481
  eigenvalues    EBANDS =       -34.67797776
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08986315 eV

  energy without entropy =      -11.09805796  energy(sigma->0) =      -11.09259475
  exchange ACFDT corr.  =         0.00337124  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6487
    SETDIJ:  cpu time      1.2233: real time      1.2285
    TRIAL :  cpu time     21.8343: real time     22.0064
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.7914: real time     23.9752

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1079428E-04  (-0.9180936E-05)
 number of electron      12.0000000 magnetization       0.2339171
 augmentation part       -0.0035585 magnetization       0.0002337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.29160756
  -Hartree energ DENC   =      -481.76628960
  -exchange      EXHF   =        26.33898949
  -V(xc)+E(xc)   XCENC  =       -66.96184519
  PAW double counting   =     83213.72171767   -83132.95319545
  entropy T*S    EENTRO =         0.00819493
  eigenvalues    EBANDS =       -34.67848638
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08987394 eV

  energy without entropy =      -11.09806887  energy(sigma->0) =      -11.09260558
  exchange ACFDT corr.  =         0.00337115  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6443: real time      0.6492
    SETDIJ:  cpu time      1.2205: real time      1.2263
    TRIAL :  cpu time     21.8159: real time     21.9878
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.7712: real time     23.9547

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7642069E-05  (-0.2208824E-04)
 number of electron      12.0000000 magnetization       0.2339163
 augmentation part       -0.0035584 magnetization       0.0002337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.29160756
  -Hartree energ DENC   =      -481.76581170
  -exchange      EXHF   =        26.33898866
  -V(xc)+E(xc)   XCENC  =       -66.96184583
  PAW double counting   =     83213.83973510   -83133.07121318
  entropy T*S    EENTRO =         0.00819515
  eigenvalues    EBANDS =       -34.67897028
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08988158 eV

  energy without entropy =      -11.09807674  energy(sigma->0) =      -11.09261330
  exchange ACFDT corr.  =         0.00337119  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6489
    SETDIJ:  cpu time      1.2200: real time      1.2256
    TRIAL :  cpu time     21.8848: real time     22.0577
    CORREC:  cpu time      0.0008: real time      0.0009
    EDDIAG:  cpu time     21.7863: real time     21.9584
    CHARGE:  cpu time      0.0892: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     45.6255: real time     45.9822

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2216795E-05  (-0.3023363E-05)
 number of electron      12.0000000 magnetization       0.2339166
 augmentation part       -0.0035583 magnetization       0.0002337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.29160756
  -Hartree energ DENC   =      -481.76571717
  -exchange      EXHF   =        26.33898885
  -V(xc)+E(xc)   XCENC  =       -66.96184639
  PAW double counting   =     83213.93716496   -83133.16864165
  entropy T*S    EENTRO =         0.00819513
  eigenvalues    EBANDS =       -34.67906704
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08988380 eV

  energy without entropy =      -11.09807893  energy(sigma->0) =      -11.09261551
  exchange ACFDT corr.  =         0.00337126  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.1111


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5897       2 -70.3311       3 -70.3203       4 -70.5701
 
 
 
 E-fermi :   2.5772     XC(G=0):  -4.8096     alpha+bet : -8.1680

 Fermi energy:         2.5771810817

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2361      1.00000
      2     -10.0883      1.00000
      3      -8.0772      1.00000
      4      -5.5092      1.00000
      5      -2.1106      1.00000
      6       1.4045      1.00000
      7       4.4076     -0.00000
      8       6.4615     -0.00000
      9       6.5830     -0.00000
     10      10.6877      0.00000
     11      10.8237      0.00000
     12      15.6924      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3997      1.00000
      2      -9.2483      1.00000
      3      -7.2244      1.00000
      4      -4.6440      1.00000
      5      -1.2495      1.00000
      6       2.2701      1.02605
      7       5.1197     -0.00000
      8       7.1387     -0.00000
      9       7.2457     -0.00000
     10       9.2174      0.00000
     11      10.0161      0.00000
     12      11.3146      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3997      1.00000
      2      -9.2483      1.00000
      3      -7.2244      1.00000
      4      -4.6440      1.00000
      5      -1.2495      1.00000
      6       2.2701      1.02605
      7       5.1197     -0.00000
      8       7.1387     -0.00000
      9       7.2457     -0.00000
     10       9.2174      0.00000
     11      10.0161      0.00000
     12      11.3146      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3997      1.00000
      2      -9.2483      1.00000
      3      -7.2244      1.00000
      4      -4.6440      1.00000
      5      -1.2495      1.00000
      6       2.2701      1.02605
      7       5.1197     -0.00000
      8       7.1387     -0.00000
      9       7.2457     -0.00000
     10       9.2174      0.00000
     11      10.0161      0.00000
     12      11.3146      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8880      1.00000
      2      -6.7235      1.00000
      3      -4.6635      1.00000
      4      -2.0908      1.00000
      5       1.1608      1.00000
      6       2.2117      1.01343
      7       3.4099     -0.00000
      8       4.8853     -0.00000
      9       5.3636     -0.00000
     10       7.3095     -0.00000
     11       7.6724     -0.00000
     12       9.2470      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8880      1.00000
      2      -6.7235      1.00000
      3      -4.6635      1.00000
      4      -2.0908      1.00000
      5       1.1608      1.00000
      6       2.2117      1.01343
      7       3.4099     -0.00000
      8       4.8853     -0.00000
      9       5.3636     -0.00000
     10       7.3095     -0.00000
     11       7.6724     -0.00000
     12       9.2470      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8880      1.00000
      2      -6.7235      1.00000
      3      -4.6635      1.00000
      4      -2.0908      1.00000
      5       1.1608      1.00000
      6       2.2117      1.01343
      7       3.4099     -0.00000
      8       4.8853     -0.00000
      9       5.3636     -0.00000
     10       7.3095     -0.00000
     11       7.6724     -0.00000
     12       9.2471      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7068      1.00000
      2      -3.6870      1.00000
      3      -2.5412      1.00000
      4      -2.5294      1.00000
      5      -0.7670      1.00000
      6       0.0870      1.00000
      7       2.1795      1.00830
      8       2.3982      1.01048
      9       5.2016     -0.00000
     10       5.5726     -0.00000
     11       8.1674      0.00000
     12       8.8186      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7068      1.00000
      2      -3.6870      1.00000
      3      -2.5412      1.00000
      4      -2.5294      1.00000
      5      -0.7670      1.00000
      6       0.0870      1.00000
      7       2.1795      1.00830
      8       2.3982      1.01048
      9       5.2016     -0.00000
     10       5.5726     -0.00000
     11       8.1674      0.00000
     12       8.8186      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7068      1.00000
      2      -3.6870      1.00000
      3      -2.5412      1.00000
      4      -2.5294      1.00000
      5      -0.7670      1.00000
      6       0.0870      1.00000
      7       2.1795      1.00830
      8       2.3982      1.01048
      9       5.2016     -0.00000
     10       5.5726     -0.00000
     11       8.1674      0.00000
     12       8.8186      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7250      1.00000
      2      -7.5660      1.00000
      3      -5.5155      1.00000
      4      -2.9250      1.00000
      5       0.4506      1.00000
      6       3.8110     -0.00000
      7       5.8094     -0.00000
      8       6.2861     -0.00000
      9       6.8432     -0.00000
     10       7.1447     -0.00000
     11       7.2517     -0.00000
     12       8.6466      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7250      1.00000
      2      -7.5660      1.00000
      3      -5.5155      1.00000
      4      -2.9250      1.00000
      5       0.4506      1.00000
      6       3.8110     -0.00000
      7       5.8094     -0.00000
      8       6.2861     -0.00000
      9       6.8432     -0.00000
     10       7.1447     -0.00000
     11       7.2517     -0.00000
     12       8.6466      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7250      1.00000
      2      -7.5660      1.00000
      3      -5.5155      1.00000
      4      -2.9250      1.00000
      5       0.4506      1.00000
      6       3.8110     -0.00000
      7       5.8094     -0.00000
      8       6.2861     -0.00000
      9       6.8432     -0.00000
     10       7.1447     -0.00000
     11       7.2517     -0.00000
     12       8.6466      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3622      1.00000
      2      -4.1943      1.00000
      3      -2.1291      1.00000
      4      -0.4333      1.00000
      5       0.2805      1.00000
      6       1.1816      1.00000
      7       2.9863     -0.00688
      8       3.7744     -0.00000
      9       4.5382     -0.00000
     10       5.3129     -0.00000
     11       6.0527     -0.00000
     12       7.2584     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3622      1.00000
      2      -4.1943      1.00000
      3      -2.1291      1.00000
      4      -0.4333      1.00000
      5       0.2805      1.00000
      6       1.1816      1.00000
      7       2.9863     -0.00688
      8       3.7744     -0.00000
      9       4.5382     -0.00000
     10       5.3129     -0.00000
     11       6.0527     -0.00000
     12       7.2584     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3622      1.00000
      2      -4.1943      1.00000
      3      -2.1291      1.00000
      4      -0.4333      1.00000
      5       0.2805      1.00000
      6       1.1816      1.00000
      7       2.9863     -0.00688
      8       3.7744     -0.00000
      9       4.5382     -0.00000
     10       5.3129     -0.00000
     11       6.0527     -0.00000
     12       7.2584     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3622      1.00000
      2      -4.1943      1.00000
      3      -2.1291      1.00000
      4      -0.4333      1.00000
      5       0.2805      1.00000
      6       1.1816      1.00000
      7       2.9863     -0.00688
      8       3.7744     -0.00000
      9       4.5382     -0.00000
     10       5.3129     -0.00000
     11       6.0527     -0.00000
     12       7.2584     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3622      1.00000
      2      -4.1943      1.00000
      3      -2.1291      1.00000
      4      -0.4333      1.00000
      5       0.2805      1.00000
      6       1.1816      1.00000
      7       2.9863     -0.00688
      8       3.7744     -0.00000
      9       4.5382     -0.00000
     10       5.3129     -0.00000
     11       6.0527     -0.00000
     12       7.2584     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3622      1.00000
      2      -4.1943      1.00000
      3      -2.1291      1.00000
      4      -0.4333      1.00000
      5       0.2805      1.00000
      6       1.1816      1.00000
      7       2.9863     -0.00688
      8       3.7744     -0.00000
      9       4.5382     -0.00000
     10       5.3129     -0.00000
     11       6.0527     -0.00000
     12       7.2584     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1791      1.00000
      2      -1.1271      1.00000
      3      -1.1269      1.00000
      4      -0.1147      1.00000
      5      -0.1026      1.00000
      6      -0.0223      1.00000
      7       1.7029      1.00000
      8       1.7109      1.00000
      9       3.1824     -0.00008
     10       4.7520     -0.00000
     11       4.9946     -0.00000
     12       4.9954     -0.00000
 Fermi energy:         2.5771810817

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1409      1.00000
      2      -9.9799      1.00000
      3      -7.9467      1.00000
      4      -5.2776      1.00000
      5      -1.8752      1.00000
      6       2.0918      1.00160
      7       4.5180     -0.00000
      8       6.5313     -0.00000
      9       6.7222     -0.00000
     10      10.7919      0.00000
     11      10.9030      0.00000
     12      15.7366      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3076      1.00000
      2      -9.1448      1.00000
      3      -7.1037      1.00000
      4      -4.4294      1.00000
      5      -1.0478      1.00000
      6       2.8574     -0.03174
      7       5.2093     -0.00000
      8       7.1945     -0.00000
      9       7.3635     -0.00000
     10       9.2701      0.00000
     11      10.0699      0.00000
     12      11.3941      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3076      1.00000
      2      -9.1448      1.00000
      3      -7.1037      1.00000
      4      -4.4294      1.00000
      5      -1.0478      1.00000
      6       2.8574     -0.03174
      7       5.2093     -0.00000
      8       7.1945     -0.00000
      9       7.3635     -0.00000
     10       9.2701      0.00000
     11      10.0699      0.00000
     12      11.3941      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3076      1.00000
      2      -9.1448      1.00000
      3      -7.1037      1.00000
      4      -4.4294      1.00000
      5      -1.0478      1.00000
      6       2.8574     -0.03174
      7       5.2093     -0.00000
      8       7.1945     -0.00000
      9       7.3635     -0.00000
     10       9.2701      0.00000
     11      10.0699      0.00000
     12      11.3941      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8036      1.00000
      2      -6.6309      1.00000
      3      -4.5631      1.00000
      4      -1.9087      1.00000
      5       1.2648      1.00000
      6       2.3143      1.03438
      7       3.4822     -0.00000
      8       5.2004     -0.00000
      9       5.4348     -0.00000
     10       7.3488     -0.00000
     11       7.7832     -0.00000
     12       9.2744      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8036      1.00000
      2      -6.6309      1.00000
      3      -4.5631      1.00000
      4      -1.9087      1.00000
      5       1.2648      1.00000
      6       2.3143      1.03438
      7       3.4822     -0.00000
      8       5.2004     -0.00000
      9       5.4348     -0.00000
     10       7.3488     -0.00000
     11       7.7832     -0.00000
     12       9.2744      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8036      1.00000
      2      -6.6309      1.00000
      3      -4.5631      1.00000
      4      -1.9087      1.00000
      5       1.2648      1.00000
      6       2.3143      1.03438
      7       3.4822     -0.00000
      8       5.2004     -0.00000
      9       5.4348     -0.00000
     10       7.3488     -0.00000
     11       7.7832     -0.00000
     12       9.2744      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6462      1.00000
      2      -3.6004      1.00000
      3      -2.4761      1.00000
      4      -2.4337      1.00000
      5      -0.6881      1.00000
      6       0.1585      1.00000
      7       2.2806      1.02842
      8       2.6431      0.23692
      9       5.2876     -0.00000
     10       5.6747     -0.00000
     11       8.3527      0.00000
     12       9.0119      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6462      1.00000
      2      -3.6004      1.00000
      3      -2.4761      1.00000
      4      -2.4337      1.00000
      5      -0.6881      1.00000
      6       0.1585      1.00000
      7       2.2806      1.02842
      8       2.6431      0.23692
      9       5.2876     -0.00000
     10       5.6747     -0.00000
     11       8.3527      0.00000
     12       9.0119      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6462      1.00000
      2      -3.6004      1.00000
      3      -2.4761      1.00000
      4      -2.4337      1.00000
      5      -0.6881      1.00000
      6       0.1585      1.00000
      7       2.2806      1.02842
      8       2.6431      0.23692
      9       5.2876     -0.00000
     10       5.6747     -0.00000
     11       8.3527      0.00000
     12       9.0119      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6383      1.00000
      2      -7.4707      1.00000
      3      -5.4109      1.00000
      4      -2.7384      1.00000
      5       0.5945      1.00000
      6       4.2066     -0.00000
      7       5.8773     -0.00000
      8       6.3478     -0.00000
      9       6.8821     -0.00000
     10       7.1988     -0.00000
     11       7.3157     -0.00000
     12       8.6687      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6383      1.00000
      2      -7.4707      1.00000
      3      -5.4109      1.00000
      4      -2.7384      1.00000
      5       0.5945      1.00000
      6       4.2066     -0.00000
      7       5.8773     -0.00000
      8       6.3478     -0.00000
      9       6.8821     -0.00000
     10       7.1988     -0.00000
     11       7.3157     -0.00000
     12       8.6687      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6383      1.00000
      2      -7.4707      1.00000
      3      -5.4109      1.00000
      4      -2.7384      1.00000
      5       0.5945      1.00000
      6       4.2066     -0.00000
      7       5.8773     -0.00000
      8       6.3478     -0.00000
      9       6.8821     -0.00000
     10       7.1988     -0.00000
     11       7.3157     -0.00000
     12       8.6687      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2848      1.00000
      2      -4.1117      1.00000
      3      -2.0428      1.00000
      4      -0.3491      1.00000
      5       0.3645      1.00000
      6       1.2992      1.00000
      7       3.0520     -0.00199
      8       3.8585     -0.00000
      9       4.6383     -0.00000
     10       5.3966     -0.00000
     11       6.1538     -0.00000
     12       7.4608     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2848      1.00000
      2      -4.1117      1.00000
      3      -2.0428      1.00000
      4      -0.3491      1.00000
      5       0.3645      1.00000
      6       1.2992      1.00000
      7       3.0520     -0.00199
      8       3.8585     -0.00000
      9       4.6383     -0.00000
     10       5.3966     -0.00000
     11       6.1538     -0.00000
     12       7.4608     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2848      1.00000
      2      -4.1117      1.00000
      3      -2.0428      1.00000
      4      -0.3491      1.00000
      5       0.3645      1.00000
      6       1.2992      1.00000
      7       3.0520     -0.00199
      8       3.8585     -0.00000
      9       4.6383     -0.00000
     10       5.3966     -0.00000
     11       6.1538     -0.00000
     12       7.4608     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2848      1.00000
      2      -4.1117      1.00000
      3      -2.0428      1.00000
      4      -0.3491      1.00000
      5       0.3645      1.00000
      6       1.2992      1.00000
      7       3.0520     -0.00199
      8       3.8585     -0.00000
      9       4.6383     -0.00000
     10       5.3966     -0.00000
     11       6.1538     -0.00000
     12       7.4608     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2848      1.00000
      2      -4.1117      1.00000
      3      -2.0428      1.00000
      4      -0.3491      1.00000
      5       0.3645      1.00000
      6       1.2992      1.00000
      7       3.0520     -0.00199
      8       3.8585     -0.00000
      9       4.6383     -0.00000
     10       5.3966     -0.00000
     11       6.1538     -0.00000
     12       7.4608     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2848      1.00000
      2      -4.1117      1.00000
      3      -2.0428      1.00000
      4      -0.3491      1.00000
      5       0.3645      1.00000
      6       1.2992      1.00000
      7       3.0520     -0.00199
      8       3.8585     -0.00000
      9       4.6383     -0.00000
     10       5.3966     -0.00000
     11       6.1538     -0.00000
     12       7.4608     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1336      1.00000
      2      -1.0453      1.00000
      3      -1.0451      1.00000
      4      -0.0290      1.00000
      5      -0.0183      1.00000
      6       0.0194      1.00000
      7       1.7530      1.00000
      8       1.7614      1.00000
      9       3.2610     -0.00001
     10       4.8526     -0.00000
     11       5.1278     -0.00000
     12       5.1289     -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
  8.089  13.809  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000
 13.809  23.569  -0.000  -0.003  -0.000  -0.000  -0.008  -0.000
 -0.000  -0.000   1.878   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.879   0.000   0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.775   0.000   0.000
 -0.005  -0.008   0.000   5.470   0.000   0.000  15.782   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.088  13.808   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.808  23.566   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.878   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.879   0.000   0.000   5.469  -0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000  -0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.773  -0.000   0.000
 -0.005  -0.009   0.000   5.469  -0.000  -0.000  15.780  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.773
 total augmentation occupancy for first ion, spin component:           1
115.883 -61.892  -0.000  -0.290  -0.000   0.000   0.011   0.000
-61.892  33.056   0.000   0.146   0.000  -0.000  -0.005  -0.000
 -0.000   0.000   2.065   0.000  -0.000  -0.320  -0.000   0.000
 -0.290   0.146   0.000   1.654  -0.000  -0.000  -0.254   0.000
 -0.000   0.000  -0.000  -0.000   2.065   0.000   0.000  -0.320
  0.000  -0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
  0.011  -0.005  -0.000  -0.254   0.000   0.000   0.039  -0.000
  0.000  -0.000   0.000   0.000  -0.320  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.049   0.020   0.000   0.139   0.000  -0.000  -0.021  -0.000
  0.020  -0.008  -0.000  -0.074  -0.000   0.000   0.011   0.000
  0.000  -0.000   0.017   0.000   0.000  -0.003  -0.000  -0.000
  0.139  -0.074   0.000   0.166  -0.000  -0.000  -0.024   0.000
  0.000  -0.000   0.000  -0.000   0.017  -0.000   0.000  -0.003
 -0.000   0.000  -0.003  -0.000  -0.000   0.000   0.000   0.000
 -0.021   0.011  -0.000  -0.024   0.000   0.000   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.003   0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.9023: real time     18.0282
    FORNL :  cpu time      0.3035: real time      0.3075
    FORCOR:  cpu time      1.8752: real time      1.8859
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.359E-06 -.600E-06 0.152E+03   0.429E-13 0.262E-13 -.151E+03   0.494E-06 0.550E-06 -.800E+00
   -.586E-06 0.647E-06 0.486E+02   -.118E-12 -.651E-13 -.497E+02   0.663E-06 -.614E-06 0.107E+01
   0.342E-07 0.946E-06 -.488E+02   0.113E-12 0.634E-13 0.498E+02   -.520E-07 -.983E-06 -.104E+01
   0.331E-06 -.197E-06 -.152E+03   -.369E-13 -.197E-13 0.151E+03   -.225E-06 0.124E-06 0.773E+00
 -----------------------------------------------------------------------------------------------
   -.204E-05 0.288E-07 0.203E-01   0.721E-15 0.484E-14 0.000E+00   0.879E-06 -.922E-06 -.310E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.019220
      1.42873      0.82488      2.36328        -0.000000     -0.000000      0.010509
      2.85746      1.64976      4.78050         0.000000      0.000000      0.012616
      0.00000      0.00000      7.14996         0.000000     -0.000000     -0.003905
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.017159


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08988380 eV

  energy  without entropy=      -11.09807893  energy(sigma->0) =      -11.09261551
 
 d Force = 0.5431542E-06[ 0.526E-06, 0.560E-06]  d Energy = 0.8261180E-05-0.772E-05
 d Force = 0.8247850E-02[ 0.825E-02, 0.825E-02]  d Ewald  = 0.8247850E-02 0.378E-11


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8624: real time      1.8734


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.137E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0282
 eigenvalue spectrum of G is  0.0282


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0053: real time      0.0558
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0165: real time      0.0169
    POTLOK:  cpu time      1.8740: real time      1.8851
    EDDIAG:  cpu time     21.7818: real time     21.9537
    CHARGE:  cpu time      0.0890: real time      0.0899
 writing wavefunctions
     LOOP+:  cpu time    305.6839: real time    308.1681


--------------------------------------- Iteration     59(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6446: real time      0.6498
    SETDIJ:  cpu time      1.2325: real time      1.2377
    TRIAL :  cpu time     21.8272: real time     22.0005
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.7961: real time     23.9815

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4867468E-03  (-0.1530894E-02)
 number of electron      12.0000000 magnetization       0.2339727
 augmentation part       -0.0035612 magnetization       0.0002339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.22420704
  -Hartree energ DENC   =      -481.72775502
  -exchange      EXHF   =        26.33876367
  -V(xc)+E(xc)   XCENC  =       -66.96192131
  PAW double counting   =     83211.78977969   -83131.02124156
  entropy T*S    EENTRO =         0.00820152
  eigenvalues    EBANDS =       -34.64886001
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08939484 eV

  energy without entropy =      -11.09759636  energy(sigma->0) =      -11.09212868
  exchange ACFDT corr.  =         0.00337632  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6490
    SETDIJ:  cpu time      1.2244: real time      1.2299
    TRIAL :  cpu time     21.8113: real time     21.9840
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0890: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     23.7695: real time     23.9542

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3330458E-03  (-0.4900559E-04)
 number of electron      12.0000000 magnetization       0.2339666
 augmentation part       -0.0035612 magnetization       0.0002336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.22420704
  -Hartree energ DENC   =      -481.71020146
  -exchange      EXHF   =        26.33863839
  -V(xc)+E(xc)   XCENC  =       -66.96196295
  PAW double counting   =     83211.41747787   -83130.64892937
  entropy T*S    EENTRO =         0.00820146
  eigenvalues    EBANDS =       -34.66659208
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08972788 eV

  energy without entropy =      -11.09792934  energy(sigma->0) =      -11.09246170
  exchange ACFDT corr.  =         0.00337672  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6486
    SETDIJ:  cpu time      1.2299: real time      1.2352
    TRIAL :  cpu time     21.8664: real time     22.0395
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0890: real time      0.0904
    --------------------------------------------
      LOOP:  cpu time     23.8304: real time     24.0156

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4419182E-04  (-0.3880241E-03)
 number of electron      12.0000000 magnetization       0.2339703
 augmentation part       -0.0035613 magnetization       0.0002334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.22420704
  -Hartree energ DENC   =      -481.69625189
  -exchange      EXHF   =        26.33853766
  -V(xc)+E(xc)   XCENC  =       -66.96199892
  PAW double counting   =     83211.16910488   -83130.40054863
  entropy T*S    EENTRO =         0.00820035
  eigenvalues    EBANDS =       -34.68045683
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08977207 eV

  energy without entropy =      -11.09797242  energy(sigma->0) =      -11.09250552
  exchange ACFDT corr.  =         0.00337639  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6485
    SETDIJ:  cpu time      1.2288: real time      1.2344
    TRIAL :  cpu time     21.8906: real time     22.0645
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0893: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.8539: real time     24.0392

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6814934E-04  (-0.2535082E-04)
 number of electron      12.0000000 magnetization       0.2339745
 augmentation part       -0.0035616 magnetization       0.0002333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.22420704
  -Hartree energ DENC   =      -481.69393093
  -exchange      EXHF   =        26.33850153
  -V(xc)+E(xc)   XCENC  =       -66.96201386
  PAW double counting   =     83211.16964482   -83130.40109314
  entropy T*S    EENTRO =         0.00819997
  eigenvalues    EBANDS =       -34.68278917
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08984022 eV

  energy without entropy =      -11.09804019  energy(sigma->0) =      -11.09257354
  exchange ACFDT corr.  =         0.00337597  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6488
    SETDIJ:  cpu time      1.2248: real time      1.2303
    TRIAL :  cpu time     21.8445: real time     22.0184
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0893: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.8036: real time     23.9892

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2202291E-04  (-0.9738198E-04)
 number of electron      12.0000000 magnetization       0.2339771
 augmentation part       -0.0035619 magnetization       0.0002332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.22420704
  -Hartree energ DENC   =      -481.69861178
  -exchange      EXHF   =        26.33850924
  -V(xc)+E(xc)   XCENC  =       -66.96201258
  PAW double counting   =     83211.21441197   -83130.44586359
  entropy T*S    EENTRO =         0.00820011
  eigenvalues    EBANDS =       -34.67813565
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08986225 eV

  energy without entropy =      -11.09806235  energy(sigma->0) =      -11.09259561
  exchange ACFDT corr.  =         0.00337593  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6443: real time      0.6494
    SETDIJ:  cpu time      1.2206: real time      1.2258
    TRIAL :  cpu time     21.8679: real time     22.0423
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0892: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     23.8236: real time     24.0092

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1335407E-04  (-0.1030559E-04)
 number of electron      12.0000000 magnetization       0.2339794
 augmentation part       -0.0035619 magnetization       0.0002331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.22420704
  -Hartree energ DENC   =      -481.70284153
  -exchange      EXHF   =        26.33852778
  -V(xc)+E(xc)   XCENC  =       -66.96200660
  PAW double counting   =     83211.37271653   -83130.60417246
  entropy T*S    EENTRO =         0.00820007
  eigenvalues    EBANDS =       -34.67393963
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08987560 eV

  energy without entropy =      -11.09807567  energy(sigma->0) =      -11.09260895
  exchange ACFDT corr.  =         0.00337608  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6482
    SETDIJ:  cpu time      1.2217: real time      1.2272
    TRIAL :  cpu time     21.8715: real time     22.0457
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0894: real time      0.0908
    --------------------------------------------
      LOOP:  cpu time     23.8272: real time     24.0134

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8563977E-05  (-0.2471037E-04)
 number of electron      12.0000000 magnetization       0.2339808
 augmentation part       -0.0035619 magnetization       0.0002331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.22420704
  -Hartree energ DENC   =      -481.70368028
  -exchange      EXHF   =        26.33854283
  -V(xc)+E(xc)   XCENC  =       -66.96200180
  PAW double counting   =     83211.64539740   -83130.87685120
  entropy T*S    EENTRO =         0.00819999
  eigenvalues    EBANDS =       -34.67313138
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08988416 eV

  energy without entropy =      -11.09808416  energy(sigma->0) =      -11.09261750
  exchange ACFDT corr.  =         0.00337613  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6486
    SETDIJ:  cpu time      1.2283: real time      1.2340
    TRIAL :  cpu time     21.8637: real time     22.0386
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.7520: real time     21.9241
    CHARGE:  cpu time      0.0890: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     45.5779: real time     45.9367

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2521847E-05  (-0.3454136E-05)
 number of electron      12.0000000 magnetization       0.2339810
 augmentation part       -0.0035618 magnetization       0.0002331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       250.22420704
  -Hartree energ DENC   =      -481.70243515
  -exchange      EXHF   =        26.33854909
  -V(xc)+E(xc)   XCENC  =       -66.96200003
  PAW double counting   =     83211.99665935   -83131.22811110
  entropy T*S    EENTRO =         0.00820013
  eigenvalues    EBANDS =       -34.67438867
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08988669 eV

  energy without entropy =      -11.09808682  energy(sigma->0) =      -11.09262006
  exchange ACFDT corr.  =         0.00337612  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.1059


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5626       2 -70.3176       3 -70.3332       4 -70.5970
 
 
 
 E-fermi :   2.5770     XC(G=0):  -4.8097     alpha+bet : -8.1680

 Fermi energy:         2.5769740362

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2351      1.00000
      2     -10.0880      1.00000
      3      -8.0770      1.00000
      4      -5.5093      1.00000
      5      -2.1105      1.00000
      6       1.4042      1.00000
      7       4.4072     -0.00000
      8       6.4613     -0.00000
      9       6.5826     -0.00000
     10      10.6874      0.00000
     11      10.8234      0.00000
     12      15.6936      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3988      1.00000
      2      -9.2480      1.00000
      3      -7.2242      1.00000
      4      -4.6441      1.00000
      5      -1.2494      1.00000
      6       2.2697      1.02603
      7       5.1193     -0.00000
      8       7.1385     -0.00000
      9       7.2453     -0.00000
     10       9.2183      0.00000
     11      10.0162      0.00000
     12      11.3144      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3988      1.00000
      2      -9.2480      1.00000
      3      -7.2242      1.00000
      4      -4.6441      1.00000
      5      -1.2494      1.00000
      6       2.2697      1.02603
      7       5.1193     -0.00000
      8       7.1385     -0.00000
      9       7.2453     -0.00000
     10       9.2183      0.00000
     11      10.0162      0.00000
     12      11.3144      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3988      1.00000
      2      -9.2480      1.00000
      3      -7.2242      1.00000
      4      -4.6441      1.00000
      5      -1.2494      1.00000
      6       2.2697      1.02603
      7       5.1193     -0.00000
      8       7.1385     -0.00000
      9       7.2453     -0.00000
     10       9.2183      0.00000
     11      10.0162      0.00000
     12      11.3144      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8871      1.00000
      2      -6.7232      1.00000
      3      -4.6633      1.00000
      4      -2.0909      1.00000
      5       1.1611      1.00000
      6       2.2125      1.01357
      7       3.4103     -0.00000
      8       4.8849     -0.00000
      9       5.3638     -0.00000
     10       7.3092     -0.00000
     11       7.6723     -0.00000
     12       9.2468      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8871      1.00000
      2      -6.7232      1.00000
      3      -4.6633      1.00000
      4      -2.0909      1.00000
      5       1.1611      1.00000
      6       2.2125      1.01357
      7       3.4103     -0.00000
      8       4.8849     -0.00000
      9       5.3638     -0.00000
     10       7.3092     -0.00000
     11       7.6723     -0.00000
     12       9.2468      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8871      1.00000
      2      -6.7232      1.00000
      3      -4.6633      1.00000
      4      -2.0909      1.00000
      5       1.1611      1.00000
      6       2.2125      1.01357
      7       3.4103     -0.00000
      8       4.8849     -0.00000
      9       5.3638     -0.00000
     10       7.3092     -0.00000
     11       7.6723     -0.00000
     12       9.2468      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7058      1.00000
      2      -3.6861      1.00000
      3      -2.5402      1.00000
      4      -2.5298      1.00000
      5      -0.7668      1.00000
      6       0.0871      1.00000
      7       2.1794      1.00831
      8       2.3981      1.01041
      9       5.2018     -0.00000
     10       5.5727     -0.00000
     11       8.1670      0.00000
     12       8.8184      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7058      1.00000
      2      -3.6861      1.00000
      3      -2.5402      1.00000
      4      -2.5298      1.00000
      5      -0.7668      1.00000
      6       0.0871      1.00000
      7       2.1794      1.00831
      8       2.3981      1.01041
      9       5.2018     -0.00000
     10       5.5727     -0.00000
     11       8.1670      0.00000
     12       8.8184      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7058      1.00000
      2      -3.6861      1.00000
      3      -2.5402      1.00000
      4      -2.5298      1.00000
      5      -0.7668      1.00000
      6       0.0871      1.00000
      7       2.1794      1.00831
      8       2.3981      1.01041
      9       5.2018     -0.00000
     10       5.5727     -0.00000
     11       8.1670      0.00000
     12       8.8184      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7241      1.00000
      2      -7.5656      1.00000
      3      -5.5153      1.00000
      4      -2.9251      1.00000
      5       0.4508      1.00000
      6       3.8108     -0.00000
      7       5.8100     -0.00000
      8       6.2869     -0.00000
      9       6.8431     -0.00000
     10       7.1454     -0.00000
     11       7.2515     -0.00000
     12       8.6465      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7241      1.00000
      2      -7.5656      1.00000
      3      -5.5153      1.00000
      4      -2.9251      1.00000
      5       0.4508      1.00000
      6       3.8108     -0.00000
      7       5.8100     -0.00000
      8       6.2869     -0.00000
      9       6.8431     -0.00000
     10       7.1454     -0.00000
     11       7.2515     -0.00000
     12       8.6465      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7241      1.00000
      2      -7.5656      1.00000
      3      -5.5153      1.00000
      4      -2.9251      1.00000
      5       0.4508      1.00000
      6       3.8108     -0.00000
      7       5.8100     -0.00000
      8       6.2869     -0.00000
      9       6.8431     -0.00000
     10       7.1454     -0.00000
     11       7.2515     -0.00000
     12       8.6465      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3612      1.00000
      2      -4.1940      1.00000
      3      -2.1289      1.00000
      4      -0.4325      1.00000
      5       0.2806      1.00000
      6       1.1818      1.00000
      7       2.9865     -0.00683
      8       3.7746     -0.00000
      9       4.5389     -0.00000
     10       5.3130     -0.00000
     11       6.0528     -0.00000
     12       7.2580     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3612      1.00000
      2      -4.1940      1.00000
      3      -2.1289      1.00000
      4      -0.4325      1.00000
      5       0.2806      1.00000
      6       1.1818      1.00000
      7       2.9865     -0.00683
      8       3.7746     -0.00000
      9       4.5389     -0.00000
     10       5.3130     -0.00000
     11       6.0528     -0.00000
     12       7.2580     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3612      1.00000
      2      -4.1940      1.00000
      3      -2.1289      1.00000
      4      -0.4325      1.00000
      5       0.2806      1.00000
      6       1.1818      1.00000
      7       2.9865     -0.00683
      8       3.7746     -0.00000
      9       4.5389     -0.00000
     10       5.3130     -0.00000
     11       6.0528     -0.00000
     12       7.2580     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3612      1.00000
      2      -4.1940      1.00000
      3      -2.1289      1.00000
      4      -0.4325      1.00000
      5       0.2806      1.00000
      6       1.1818      1.00000
      7       2.9865     -0.00683
      8       3.7746     -0.00000
      9       4.5389     -0.00000
     10       5.3130     -0.00000
     11       6.0528     -0.00000
     12       7.2580     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3612      1.00000
      2      -4.1940      1.00000
      3      -2.1289      1.00000
      4      -0.4325      1.00000
      5       0.2806      1.00000
      6       1.1818      1.00000
      7       2.9865     -0.00683
      8       3.7746     -0.00000
      9       4.5389     -0.00000
     10       5.3130     -0.00000
     11       6.0528     -0.00000
     12       7.2580     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3612      1.00000
      2      -4.1940      1.00000
      3      -2.1289      1.00000
      4      -0.4325      1.00000
      5       0.2806      1.00000
      6       1.1818      1.00000
      7       2.9865     -0.00683
      8       3.7746     -0.00000
      9       4.5389     -0.00000
     10       5.3130     -0.00000
     11       6.0528     -0.00000
     12       7.2580     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1781      1.00000
      2      -1.1267      1.00000
      3      -1.1254      1.00000
      4      -0.1100      1.00000
      5      -0.1067      1.00000
      6      -0.0219      1.00000
      7       1.6992      1.00000
      8       1.7150      1.00000
      9       3.1825     -0.00008
     10       4.7519     -0.00000
     11       4.9902     -0.00000
     12       4.9995     -0.00000
 Fermi energy:         2.5769740362

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1399      1.00000
      2      -9.9796      1.00000
      3      -7.9464      1.00000
      4      -5.2777      1.00000
      5      -1.8750      1.00000
      6       2.0915      1.00159
      7       4.5176     -0.00000
      8       6.5311     -0.00000
      9       6.7218     -0.00000
     10      10.7916      0.00000
     11      10.9028      0.00000
     12      15.7389      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3066      1.00000
      2      -9.1444      1.00000
      3      -7.1035      1.00000
      4      -4.4294      1.00000
      5      -1.0476      1.00000
      6       2.8570     -0.03175
      7       5.2089     -0.00000
      8       7.1944     -0.00000
      9       7.3631     -0.00000
     10       9.2710      0.00000
     11      10.0700      0.00000
     12      11.3939      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3066      1.00000
      2      -9.1444      1.00000
      3      -7.1035      1.00000
      4      -4.4294      1.00000
      5      -1.0476      1.00000
      6       2.8570     -0.03175
      7       5.2089     -0.00000
      8       7.1944     -0.00000
      9       7.3631     -0.00000
     10       9.2710      0.00000
     11      10.0700      0.00000
     12      11.3939      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3066      1.00000
      2      -9.1444      1.00000
      3      -7.1035      1.00000
      4      -4.4294      1.00000
      5      -1.0476      1.00000
      6       2.8570     -0.03175
      7       5.2089     -0.00000
      8       7.1944     -0.00000
      9       7.3631     -0.00000
     10       9.2710      0.00000
     11      10.0700      0.00000
     12      11.3939      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8026      1.00000
      2      -6.6305      1.00000
      3      -4.5629      1.00000
      4      -1.9087      1.00000
      5       1.2651      1.00000
      6       2.3151      1.03446
      7       3.4826     -0.00000
      8       5.2001     -0.00000
      9       5.4349     -0.00000
     10       7.3485     -0.00000
     11       7.7831     -0.00000
     12       9.2742      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8026      1.00000
      2      -6.6305      1.00000
      3      -4.5629      1.00000
      4      -1.9087      1.00000
      5       1.2651      1.00000
      6       2.3151      1.03446
      7       3.4826     -0.00000
      8       5.2001     -0.00000
      9       5.4349     -0.00000
     10       7.3485     -0.00000
     11       7.7831     -0.00000
     12       9.2742      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8026      1.00000
      2      -6.6305      1.00000
      3      -4.5629      1.00000
      4      -1.9087      1.00000
      5       1.2651      1.00000
      6       2.3151      1.03446
      7       3.4826     -0.00000
      8       5.2001     -0.00000
      9       5.4349     -0.00000
     10       7.3485     -0.00000
     11       7.7831     -0.00000
     12       9.2742      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6452      1.00000
      2      -3.5994      1.00000
      3      -2.4756      1.00000
      4      -2.4335      1.00000
      5      -0.6878      1.00000
      6       0.1586      1.00000
      7       2.2805      1.02844
      8       2.6432      0.23629
      9       5.2878     -0.00000
     10       5.6748     -0.00000
     11       8.3523      0.00000
     12       9.0118      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6452      1.00000
      2      -3.5994      1.00000
      3      -2.4756      1.00000
      4      -2.4335      1.00000
      5      -0.6878      1.00000
      6       0.1586      1.00000
      7       2.2805      1.02844
      8       2.6432      0.23630
      9       5.2878     -0.00000
     10       5.6748     -0.00000
     11       8.3523      0.00000
     12       9.0118      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6452      1.00000
      2      -3.5994      1.00000
      3      -2.4756      1.00000
      4      -2.4335      1.00000
      5      -0.6878      1.00000
      6       0.1586      1.00000
      7       2.2805      1.02844
      8       2.6432      0.23629
      9       5.2878     -0.00000
     10       5.6748     -0.00000
     11       8.3523      0.00000
     12       9.0118      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6373      1.00000
      2      -7.4704      1.00000
      3      -5.4107      1.00000
      4      -2.7385      1.00000
      5       0.5947      1.00000
      6       4.2064     -0.00000
      7       5.8780     -0.00000
      8       6.3486     -0.00000
      9       6.8821     -0.00000
     10       7.1994     -0.00000
     11       7.3156     -0.00000
     12       8.6685      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6373      1.00000
      2      -7.4704      1.00000
      3      -5.4107      1.00000
      4      -2.7385      1.00000
      5       0.5947      1.00000
      6       4.2064     -0.00000
      7       5.8780     -0.00000
      8       6.3486     -0.00000
      9       6.8821     -0.00000
     10       7.1994     -0.00000
     11       7.3156     -0.00000
     12       8.6685      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6373      1.00000
      2      -7.4704      1.00000
      3      -5.4107      1.00000
      4      -2.7385      1.00000
      5       0.5947      1.00000
      6       4.2064     -0.00000
      7       5.8780     -0.00000
      8       6.3486     -0.00000
      9       6.8821     -0.00000
     10       7.1994     -0.00000
     11       7.3156     -0.00000
     12       8.6685      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2838      1.00000
      2      -4.1114      1.00000
      3      -2.0426      1.00000
      4      -0.3482      1.00000
      5       0.3646      1.00000
      6       1.2994      1.00000
      7       3.0522     -0.00197
      8       3.8587     -0.00000
      9       4.6390     -0.00000
     10       5.3968     -0.00000
     11       6.1538     -0.00000
     12       7.4604     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2838      1.00000
      2      -4.1114      1.00000
      3      -2.0426      1.00000
      4      -0.3482      1.00000
      5       0.3646      1.00000
      6       1.2994      1.00000
      7       3.0522     -0.00197
      8       3.8587     -0.00000
      9       4.6390     -0.00000
     10       5.3968     -0.00000
     11       6.1538     -0.00000
     12       7.4604     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2838      1.00000
      2      -4.1114      1.00000
      3      -2.0426      1.00000
      4      -0.3482      1.00000
      5       0.3646      1.00000
      6       1.2994      1.00000
      7       3.0522     -0.00197
      8       3.8587     -0.00000
      9       4.6391     -0.00000
     10       5.3968     -0.00000
     11       6.1538     -0.00000
     12       7.4604     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.2838      1.00000
      2      -4.1114      1.00000
      3      -2.0426      1.00000
      4      -0.3482      1.00000
      5       0.3646      1.00000
      6       1.2994      1.00000
      7       3.0522     -0.00197
      8       3.8587     -0.00000
      9       4.6391     -0.00000
     10       5.3968     -0.00000
     11       6.1538     -0.00000
     12       7.4604     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2838      1.00000
      2      -4.1114      1.00000
      3      -2.0426      1.00000
      4      -0.3482      1.00000
      5       0.3646      1.00000
      6       1.2994      1.00000
      7       3.0522     -0.00197
      8       3.8587     -0.00000
      9       4.6390     -0.00000
     10       5.3968     -0.00000
     11       6.1538     -0.00000
     12       7.4604     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.2838      1.00000
      2      -4.1114      1.00000
      3      -2.0426      1.00000
      4      -0.3482      1.00000
      5       0.3646      1.00000
      6       1.2994      1.00000
      7       3.0522     -0.00197
      8       3.8587     -0.00000
      9       4.6390     -0.00000
     10       5.3968     -0.00000
     11       6.1538     -0.00000
     12       7.4604     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1327      1.00000
      2      -1.0446      1.00000
      3      -1.0438      1.00000
      4      -0.0251      1.00000
      5      -0.0215      1.00000
      6       0.0198      1.00000
      7       1.7502      1.00000
      8       1.7646      1.00000
      9       3.2611     -0.00001
     10       4.8525     -0.00000
     11       5.1230     -0.00000
     12       5.1335     -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
  8.088  13.808  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000
 13.808  23.566  -0.000  -0.003  -0.000   0.000  -0.008  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.879   0.000  -0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.467
 -0.000   0.000   5.467  -0.000   0.000  15.774  -0.000   0.000
 -0.005  -0.008  -0.000   5.470   0.000  -0.000  15.781   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.087  13.806   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.806  23.563   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.878   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.879   0.000   0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.772   0.000   0.000
 -0.005  -0.009   0.000   5.469   0.000   0.000  15.779   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.772
 total augmentation occupancy for first ion, spin component:           1
115.891 -61.896  -0.000  -0.291  -0.000   0.000   0.012   0.000
-61.896  33.058   0.000   0.146   0.000  -0.000  -0.005  -0.000
 -0.000   0.000   2.066   0.000  -0.000  -0.320  -0.000   0.000
 -0.291   0.146   0.000   1.654   0.000  -0.000  -0.254  -0.000
 -0.000   0.000  -0.000   0.000   2.066   0.000  -0.000  -0.320
  0.000  -0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
  0.012  -0.005  -0.000  -0.254  -0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.320  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.049   0.020   0.000   0.139   0.000  -0.000  -0.021  -0.000
  0.020  -0.008  -0.000  -0.074  -0.000   0.000   0.011   0.000
  0.000  -0.000   0.017  -0.000   0.000  -0.003   0.000  -0.000
  0.139  -0.074  -0.000   0.166  -0.000   0.000  -0.024   0.000
  0.000  -0.000   0.000  -0.000   0.017  -0.000   0.000  -0.003
 -0.000   0.000  -0.003   0.000  -0.000   0.000  -0.000   0.000
 -0.021   0.011   0.000  -0.024   0.000  -0.000   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.003   0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.8999: real time     18.0272
    FORNL :  cpu time      0.3053: real time      0.3093
    FORCOR:  cpu time      1.8711: real time      1.8811
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.394E-06 -.383E-06 0.152E+03   0.468E-13 0.299E-13 -.151E+03   0.459E-06 0.397E-06 -.799E+00
   -.334E-06 -.142E-06 0.486E+02   -.120E-12 -.713E-13 -.497E+02   0.339E-06 0.181E-06 0.107E+01
   0.366E-06 0.268E-06 -.488E+02   0.123E-12 0.726E-13 0.498E+02   -.527E-06 -.313E-06 -.104E+01
   0.296E-06 -.129E-08 -.152E+03   -.488E-13 -.264E-13 0.151E+03   -.279E-06 -.773E-08 0.772E+00
 -----------------------------------------------------------------------------------------------
   0.306E-07 -.215E-06 -.198E-01   0.721E-15 0.484E-14 0.000E+00   -.882E-08 0.258E-06 -.550E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.009915
      1.42873      0.82488      2.36343        -0.000000     -0.000000      0.001656
      2.85746      1.64976      4.78080         0.000000      0.000000      0.004188
      0.00000      0.00000      7.15036         0.000000      0.000000      0.004071
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.020400


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08988669 eV

  energy  without entropy=      -11.09808682  energy(sigma->0) =      -11.09262006
 
 d Force = 0.3366943E-05[ 0.308E-05, 0.365E-05]  d Energy = 0.2886227E-05 0.481E-06
 d Force = 0.6740052E-01[ 0.674E-01, 0.674E-01]  d Ewald  = 0.6740052E-01-0.725E-11


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8647: real time      1.8757


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.178E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0553
 eigenvalue spectrum of G is  0.0553


--------------------------------------------------------------------------------------------------------


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time    234.3135: real time    236.2055
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    58978. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        779. kBytes
   fftplans  :       3956. kBytes
   grid      :       2848. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:      15969. kBytes
   wavefun   :       3384. kBytes
   fock_wrk  :       2032. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    17976.441
                            User time (sec):    17074.027
                          System time (sec):      902.415
                         Elapsed time (sec):    18128.938
  
                   Maximum memory used (kb):      260424.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       137561
                          Major page faults:          132
                 Voluntary context switches:         3697
