 vasp.6.3.2 27Jun22 (build Feb 06 2023 14:45:50) complex                        
  
 executed on             LinuxIFC date 2023.02.23  15:24:12
 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      0.1040: real time      0.1050
 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      0.0021: real time      0.0021


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


vdW kernel read from vdw_kernel.bindat
  0.0000  0.2424  0.5071  0.7962  1.1119  1.4567  1.8333  2.2446  2.6937  3.1842
  3.7199  4.3049  4.9438  5.6415  6.4036  7.2358  8.1446  9.1372 10.2212 11.4050
 12.6979 14.1099 15.6519 17.3360 19.1751 21.1837 23.3773 25.7729 28.3892 31.2465
 34.3669 37.7748 41.4965 45.5611 50.0000
 
    POTLOK:  cpu time      1.1885: real time      1.1962
    SETDIJ:  cpu time      1.2299: real time      1.2350
    TRIAL :  cpu time     22.1355: real time     22.3203
    CORREC:  cpu time      0.0016: real time      0.0017
    CHARGE:  cpu time      0.0894: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time     24.6461: real time     24.9010

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1025246E+02  (-0.1240364E+00)
 number of electron      12.0000000 magnetization       0.0000174
 augmentation part       -0.1707569 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.31104446
  -exchange      EXHF   =        26.45821756
  -V(xc)+E(xc)   XCENC  =       -66.98263202
  PAW double counting   =       339.13758920     -258.39130262
  entropy T*S    EENTRO =        -0.00838290
  eigenvalues    EBANDS =       -34.66533386
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.25245680 eV

  energy without entropy =      -10.24407390  energy(sigma->0) =      -10.24966250
  exchange ACFDT corr.  =        -0.02662534  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6452: real time      0.6501
    SETDIJ:  cpu time      1.2390: real time      1.2442
    TRIAL :  cpu time     22.2015: real time     22.3817
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0896: real time      0.0905
    --------------------------------------------
      LOOP:  cpu time     24.1771: real time     24.3681

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1151041E+00  (-0.1565227E+00)
 number of electron      12.0000000 magnetization       0.0000185
 augmentation part       -0.1484254 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -507.75311458
  -exchange      EXHF   =        26.45617028
  -V(xc)+E(xc)   XCENC  =       -66.96428857
  PAW double counting   =       497.35993801     -416.59825965
  entropy T*S    EENTRO =        -0.00746945
  eigenvalues    EBANDS =       -35.37086624
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.36756089 eV

  energy without entropy =      -10.36009145  energy(sigma->0) =      -10.36507108
  exchange ACFDT corr.  =        -0.02527667  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6468: real time      0.6516
    SETDIJ:  cpu time      1.2342: real time      1.2391
    TRIAL :  cpu time     22.1498: real time     22.3409
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0889: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     24.1214: real time     24.3232

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1404100E+00  (-0.1408824E+00)
 number of electron      12.0000000 magnetization       0.0000203
 augmentation part       -0.1252885 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -507.28691496
  -exchange      EXHF   =        26.45784006
  -V(xc)+E(xc)   XCENC  =       -66.93890670
  PAW double counting   =       975.04488800     -894.26412977
  entropy T*S    EENTRO =        -0.00675116
  eigenvalues    EBANDS =       -36.02452078
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.50797085 eV

  energy without entropy =      -10.50121969  energy(sigma->0) =      -10.50572046
  exchange ACFDT corr.  =        -0.02381438  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6448: real time      0.6497
    SETDIJ:  cpu time      1.2250: real time      1.2300
    TRIAL :  cpu time     22.1603: real time     22.3446
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0889: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     24.1205: real time     24.3155

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1260369E+00  (-0.1173810E+00)
 number of electron      12.0000000 magnetization       0.0000229
 augmentation part       -0.1041289 magnetization       0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -507.20483275
  -exchange      EXHF   =        26.46563636
  -V(xc)+E(xc)   XCENC  =       -66.91507058
  PAW double counting   =      2104.17238932    -2023.37662406
  entropy T*S    EENTRO =        -0.00620588
  eigenvalues    EBANDS =       -36.27999766
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.63400777 eV

  energy without entropy =      -10.62780190  energy(sigma->0) =      -10.63193915
  exchange ACFDT corr.  =        -0.02266678  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6457: real time      0.6506
    SETDIJ:  cpu time      1.2369: real time      1.2421
    TRIAL :  cpu time     22.1314: real time     22.3276
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0883: real time      0.0892
    --------------------------------------------
      LOOP:  cpu time     24.1040: real time     24.3111

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1063202E+00  (-0.9780558E-01)
 number of electron      12.0000000 magnetization       0.0000259
 augmentation part       -0.0856983 magnetization       0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -507.40118701
  -exchange      EXHF   =        26.47671700
  -V(xc)+E(xc)   XCENC  =       -66.89842127
  PAW double counting   =      4284.79532409    -4203.99227806
  entropy T*S    EENTRO =        -0.00572605
  eigenvalues    EBANDS =       -36.22551962
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.74032799 eV

  energy without entropy =      -10.73460194  energy(sigma->0) =      -10.73841931
  exchange ACFDT corr.  =        -0.02177067  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6445: real time      0.6494
    SETDIJ:  cpu time      1.2391: real time      1.2440
    TRIAL :  cpu time     22.2293: real time     22.4121
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0879: real time      0.0888
    --------------------------------------------
      LOOP:  cpu time     24.2024: real time     24.3959

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8909382E-01  (-0.7993227E-01)
 number of electron      12.0000000 magnetization       0.0000293
 augmentation part       -0.0696653 magnetization       0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -507.64209740
  -exchange      EXHF   =        26.48610240
  -V(xc)+E(xc)   XCENC  =       -66.89085718
  PAW double counting   =      7862.42835979    -7781.62588677
  entropy T*S    EENTRO =        -0.00524319
  eigenvalues    EBANDS =       -36.09055936
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.82942181 eV

  energy without entropy =      -10.82417862  energy(sigma->0) =      -10.82767408
  exchange ACFDT corr.  =        -0.02098534  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6439: real time      0.6487
    SETDIJ:  cpu time      1.2378: real time      1.2428
    TRIAL :  cpu time     22.1322: real time     22.3090
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0888: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     24.1045: real time     24.2922

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7227883E-01  (-0.6187695E-01)
 number of electron      12.0000000 magnetization       0.0000329
 augmentation part       -0.0554234 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -507.79071651
  -exchange      EXHF   =        26.49072305
  -V(xc)+E(xc)   XCENC  =       -66.89072525
  PAW double counting   =     13083.32989848   -13002.53361305
  entropy T*S    EENTRO =        -0.00474373
  eigenvalues    EBANDS =       -36.01326692
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90170064 eV

  energy without entropy =      -10.89695691  energy(sigma->0) =      -10.90011940
  exchange ACFDT corr.  =        -0.02023675  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6444: real time      0.6494
    SETDIJ:  cpu time      1.2327: real time      1.2377
    TRIAL :  cpu time     22.0602: real time     22.2365
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0878: real time      0.0886
    --------------------------------------------
      LOOP:  cpu time     24.0265: real time     24.2137

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5517110E-01  (-0.4489047E-01)
 number of electron      12.0000000 magnetization       0.0000367
 augmentation part       -0.0425965 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -507.84107550
  -exchange      EXHF   =        26.49099865
  -V(xc)+E(xc)   XCENC  =       -66.89433408
  PAW double counting   =     20103.22711196   -20022.43908310
  entropy T*S    EENTRO =        -0.00424344
  eigenvalues    EBANDS =       -36.00698871
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95687175 eV

  energy without entropy =      -10.95262831  energy(sigma->0) =      -10.95545727
  exchange ACFDT corr.  =        -0.01951399  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6433: real time      0.6482
    SETDIJ:  cpu time      1.2397: real time      1.2449
    TRIAL :  cpu time     22.0933: real time     22.2831
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0881: real time      0.0890
    --------------------------------------------
      LOOP:  cpu time     24.0660: real time     24.2668

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3941848E-01  (-0.3037989E-01)
 number of electron      12.0000000 magnetization       0.0000409
 augmentation part       -0.0312925 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -507.85299526
  -exchange      EXHF   =        26.48966079
  -V(xc)+E(xc)   XCENC  =       -66.89801247
  PAW double counting   =     28935.80683519   -28855.02654733
  entropy T*S    EENTRO =        -0.00375966
  eigenvalues    EBANDS =       -36.02223047
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.99629023 eV

  energy without entropy =      -10.99253057  energy(sigma->0) =      -10.99503701
  exchange ACFDT corr.  =        -0.01883233  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6439: real time      0.6487
    SETDIJ:  cpu time      1.2366: real time      1.2416
    TRIAL :  cpu time     22.1137: real time     22.2889
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0875: real time      0.0884
    --------------------------------------------
      LOOP:  cpu time     24.0832: real time     24.2692

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2624655E-01  (-0.1889825E-01)
 number of electron      12.0000000 magnetization       0.0000460
 augmentation part       -0.0219114 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -507.88255627
  -exchange      EXHF   =        26.48923047
  -V(xc)+E(xc)   XCENC  =       -66.89980792
  PAW double counting   =     39209.11854053   -39128.34403544
  entropy T*S    EENTRO =        -0.00330035
  eigenvalues    EBANDS =       -36.01139124
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.02253678 eV

  energy without entropy =      -11.01923643  energy(sigma->0) =      -11.02143666
  exchange ACFDT corr.  =        -0.01820412  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6438: real time      0.6485
    SETDIJ:  cpu time      1.2323: real time      1.2374
    TRIAL :  cpu time     22.0351: real time     22.2078
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     24.0018: real time     24.1852

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1599534E-01  (-0.1064425E-01)
 number of electron      12.0000000 magnetization       0.0000521
 augmentation part       -0.0146981 magnetization       0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -507.94059811
  -exchange      EXHF   =        26.49023805
  -V(xc)+E(xc)   XCENC  =       -66.89992499
  PAW double counting   =     50008.04956493   -49927.27909078
  entropy T*S    EENTRO =        -0.00286869
  eigenvalues    EBANDS =       -35.96666362
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.03853212 eV

  energy without entropy =      -11.03566342  energy(sigma->0) =      -11.03757589
  exchange ACFDT corr.  =        -0.01763100  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6434: real time      0.6483
    SETDIJ:  cpu time      1.2312: real time      1.2362
    TRIAL :  cpu time     22.0054: real time     22.1751
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0885: real time      0.0894
    --------------------------------------------
      LOOP:  cpu time     23.9702: real time     24.1508

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8796687E-02  (-0.5420788E-02)
 number of electron      12.0000000 magnetization       0.0000597
 augmentation part       -0.0095567 magnetization       0.0000023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.00038050
  -exchange      EXHF   =        26.49178998
  -V(xc)+E(xc)   XCENC  =       -66.89958881
  PAW double counting   =     60169.51940954   -60088.75195547
  entropy T*S    EENTRO =        -0.00246841
  eigenvalues    EBANDS =       -35.91497760
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.04732881 eV

  energy without entropy =      -11.04486039  energy(sigma->0) =      -11.04650600
  exchange ACFDT corr.  =        -0.01711062  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6468: real time      0.6517
    SETDIJ:  cpu time      1.2374: real time      1.2444
    TRIAL :  cpu time     21.9997: real time     22.1736
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0889: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     23.9744: real time     24.1611

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4358331E-02  (-0.2498542E-02)
 number of electron      12.0000000 magnetization       0.0000688
 augmentation part       -0.0061469 magnetization       0.0000026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.04027911
  -exchange      EXHF   =        26.49313612
  -V(xc)+E(xc)   XCENC  =       -66.89965226
  PAW double counting   =     68759.90021055   -68679.13523583
  entropy T*S    EENTRO =        -0.00210353
  eigenvalues    EBANDS =       -35.87864094
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05168714 eV

  energy without entropy =      -11.04958361  energy(sigma->0) =      -11.05098596
  exchange ACFDT corr.  =        -0.01664217  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6429: real time      0.6478
    SETDIJ:  cpu time      1.2337: real time      1.2388
    TRIAL :  cpu time     21.8660: real time     22.0408
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0887: real time      0.0896
    --------------------------------------------
      LOOP:  cpu time     23.8327: real time     24.0184

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1941282E-02  (-0.1040304E-02)
 number of electron      12.0000000 magnetization       0.0000796
 augmentation part       -0.0040527 magnetization       0.0000027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.06320432
  -exchange      EXHF   =        26.49419184
  -V(xc)+E(xc)   XCENC  =       -66.90016934
  PAW double counting   =     75313.27497823   -75232.51239859
  entropy T*S    EENTRO =        -0.00177683
  eigenvalues    EBANDS =       -35.85616547
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05362842 eV

  energy without entropy =      -11.05185159  energy(sigma->0) =      -11.05303614
  exchange ACFDT corr.  =        -0.01622584  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6436: real time      0.6484
    SETDIJ:  cpu time      1.2324: real time      1.2372
    TRIAL :  cpu time     21.9380: real time     22.1138
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0889: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     23.9045: real time     24.0908

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7837510E-03  (-0.4250340E-03)
 number of electron      12.0000000 magnetization       0.0000921
 augmentation part       -0.0028760 magnetization       0.0000027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.08220938
  -exchange      EXHF   =        26.49516263
  -V(xc)+E(xc)   XCENC  =       -66.90076150
  PAW double counting   =     79788.70505416   -79707.94423168
  entropy T*S    EENTRO =        -0.00148969
  eigenvalues    EBANDS =       -35.83689232
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05441217 eV

  energy without entropy =      -11.05292248  energy(sigma->0) =      -11.05391560
  exchange ACFDT corr.  =        -0.01586113  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6434: real time      0.6482
    SETDIJ:  cpu time      1.2404: real time      1.2455
    TRIAL :  cpu time     21.9585: real time     22.1348
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0887: real time      0.0896
    --------------------------------------------
      LOOP:  cpu time     23.9325: real time     24.1197

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3192743E-03  (-0.2067421E-03)
 number of electron      12.0000000 magnetization       0.0001068
 augmentation part       -0.0023014 magnetization       0.0000026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.10200389
  -exchange      EXHF   =        26.49615104
  -V(xc)+E(xc)   XCENC  =       -66.90112880
  PAW double counting   =     82488.11759377   -82407.35806482
  entropy T*S    EENTRO =        -0.00124206
  eigenvalues    EBANDS =       -35.81703179
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05473144 eV

  energy without entropy =      -11.05348938  energy(sigma->0) =      -11.05431742
  exchange ACFDT corr.  =        -0.01554650  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6434: real time      0.6483
    SETDIJ:  cpu time      1.2403: real time      1.2454
    TRIAL :  cpu time     22.0067: real time     22.1813
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0887: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time     23.9808: real time     24.1662

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1661554E-03  (-0.1362801E-03)
 number of electron      12.0000000 magnetization       0.0001240
 augmentation part       -0.0020966 magnetization       0.0000024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.12030780
  -exchange      EXHF   =        26.49712299
  -V(xc)+E(xc)   XCENC  =       -66.90125103
  PAW double counting   =     83875.89057951   -83795.13174507
  entropy T*S    EENTRO =        -0.00103256
  eigenvalues    EBANDS =       -35.79929689
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05489760 eV

  energy without entropy =      -11.05386504  energy(sigma->0) =      -11.05455341
  exchange ACFDT corr.  =        -0.01527950  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6494
    SETDIJ:  cpu time      1.2414: real time      1.2464
    TRIAL :  cpu time     22.0070: real time     22.1815
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0883: real time      0.0892
    --------------------------------------------
      LOOP:  cpu time     23.9808: real time     24.1680

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1189495E-03  (-0.1059143E-03)
 number of electron      12.0000000 magnetization       0.0001438
 augmentation part       -0.0020976 magnetization       0.0000021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.13564524
  -exchange      EXHF   =        26.49804629
  -V(xc)+E(xc)   XCENC  =       -66.90122172
  PAW double counting   =     84414.70968096   -84333.95105426
  entropy T*S    EENTRO =        -0.00085868
  eigenvalues    EBANDS =       -35.78503278
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05501655 eV

  energy without entropy =      -11.05415786  energy(sigma->0) =      -11.05473032
  exchange ACFDT corr.  =        -0.01505669  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6435: real time      0.6482
    SETDIJ:  cpu time      1.2392: real time      1.2443
    TRIAL :  cpu time     22.0054: real time     22.1816
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0885: real time      0.0893
    --------------------------------------------
      LOOP:  cpu time     23.9782: real time     24.1650

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9622987E-04  (-0.8317665E-04)
 number of electron      12.0000000 magnetization       0.0001669
 augmentation part       -0.0021974 magnetization       0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.14904345
  -exchange      EXHF   =        26.49890391
  -V(xc)+E(xc)   XCENC  =       -66.90113793
  PAW double counting   =     84474.13152669   -84393.37300514
  entropy T*S    EENTRO =        -0.00071705
  eigenvalues    EBANDS =       -35.77274093
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05511278 eV

  energy without entropy =      -11.05439573  energy(sigma->0) =      -11.05487376
  exchange ACFDT corr.  =        -0.01487381  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6437: real time      0.6486
    SETDIJ:  cpu time      1.2413: real time      1.2464
    TRIAL :  cpu time     21.8133: real time     21.9830
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0886: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     23.7883: real time     23.9690

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7654735E-04  (-0.6314588E-04)
 number of electron      12.0000000 magnetization       0.0001937
 augmentation part       -0.0023320 magnetization       0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.16123682
  -exchange      EXHF   =        26.49967479
  -V(xc)+E(xc)   XCENC  =       -66.90105021
  PAW double counting   =     84303.01277895   -84222.25435041
  entropy T*S    EENTRO =        -0.00060403
  eigenvalues    EBANDS =       -35.76153134
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05518933 eV

  energy without entropy =      -11.05458530  energy(sigma->0) =      -11.05498798
  exchange ACFDT corr.  =        -0.01472618  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6432: real time      0.6480
    SETDIJ:  cpu time      1.2401: real time      1.2452
    TRIAL :  cpu time     21.7733: real time     21.9413
    CORREC:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0889: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     23.7468: real time     23.9257

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5836197E-04  (-0.4633164E-04)
 number of electron      12.0000000 magnetization       0.0002247
 augmentation part       -0.0024639 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.17225222
  -exchange      EXHF   =        26.50034823
  -V(xc)+E(xc)   XCENC  =       -66.90096897
  PAW double counting   =     84047.66033311   -83966.90191222
  entropy T*S    EENTRO =        -0.00051585
  eigenvalues    EBANDS =       -35.75143434
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05524769 eV

  energy without entropy =      -11.05473183  energy(sigma->0) =      -11.05507574
  exchange ACFDT corr.  =        -0.01460915  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6476
    SETDIJ:  cpu time      1.2403: real time      1.2455
    TRIAL :  cpu time     21.8390: real time     22.0049
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     23.8126: real time     23.9895

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4299310E-04  (-0.3342829E-04)
 number of electron      12.0000000 magnetization       0.0002606
 augmentation part       -0.0025743 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.18225134
  -exchange      EXHF   =        26.50093269
  -V(xc)+E(xc)   XCENC  =       -66.90088965
  PAW double counting   =     83793.14263214   -83712.38421283
  entropy T*S    EENTRO =        -0.00044878
  eigenvalues    EBANDS =       -35.74222858
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05529068 eV

  energy without entropy =      -11.05484190  energy(sigma->0) =      -11.05514109
  exchange ACFDT corr.  =        -0.01451821  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6424: real time      0.6492
    SETDIJ:  cpu time      1.2405: real time      1.2457
    TRIAL :  cpu time     21.8575: real time     22.0238
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0872: real time      0.0891
    --------------------------------------------
      LOOP:  cpu time     23.8290: real time     24.0093

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3119081E-04  (-0.2428583E-04)
 number of electron      12.0000000 magnetization       0.0003022
 augmentation part       -0.0026576 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.19128332
  -exchange      EXHF   =        26.50144616
  -V(xc)+E(xc)   XCENC  =       -66.90080735
  PAW double counting   =     83582.80012758   -83502.04171884
  entropy T*S    EENTRO =        -0.00039932
  eigenvalues    EBANDS =       -35.73388007
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05532187 eV

  energy without entropy =      -11.05492255  energy(sigma->0) =      -11.05518876
  exchange ACFDT corr.  =        -0.01444914  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6430: real time      0.6478
    SETDIJ:  cpu time      1.2378: real time      1.2433
    TRIAL :  cpu time     21.7603: real time     21.9275
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0887: real time      0.0896
    --------------------------------------------
      LOOP:  cpu time     23.7313: real time     23.9096

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2281093E-04  (-0.1805846E-04)
 number of electron      12.0000000 magnetization       0.0003503
 augmentation part       -0.0027125 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.19947592
  -exchange      EXHF   =        26.50190064
  -V(xc)+E(xc)   XCENC  =       -66.90072771
  PAW double counting   =     83431.46482169   -83350.70638002
  entropy T*S    EENTRO =        -0.00036431
  eigenvalues    EBANDS =       -35.72632681
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05534468 eV

  energy without entropy =      -11.05498037  energy(sigma->0) =      -11.05522325
  exchange ACFDT corr.  =        -0.01439810  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6435: real time      0.6483
    SETDIJ:  cpu time      1.2376: real time      1.2426
    TRIAL :  cpu time     21.8347: real time     22.0056
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0883: real time      0.0892
    --------------------------------------------
      LOOP:  cpu time     23.8055: real time     23.9871

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1706312E-04  (-0.1382847E-04)
 number of electron      12.0000000 magnetization       0.0004059
 augmentation part       -0.0027432 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.20685684
  -exchange      EXHF   =        26.50229858
  -V(xc)+E(xc)   XCENC  =       -66.90065930
  PAW double counting   =     83340.75887580   -83260.00041643
  entropy T*S    EENTRO =        -0.00034098
  eigenvalues    EBANDS =       -35.71948201
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05536175 eV

  energy without entropy =      -11.05502076  energy(sigma->0) =      -11.05524808
  exchange ACFDT corr.  =        -0.01436170  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6475
    SETDIJ:  cpu time      1.2392: real time      1.2444
    TRIAL :  cpu time     21.7691: real time     21.9373
    CORREC:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0887: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     23.7411: real time     23.9203

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1307555E-04  (-0.1080870E-04)
 number of electron      12.0000000 magnetization       0.0004703
 augmentation part       -0.0027549 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.21355070
  -exchange      EXHF   =        26.50264603
  -V(xc)+E(xc)   XCENC  =       -66.90060292
  PAW double counting   =     83299.61462438   -83218.85616055
  entropy T*S    EENTRO =        -0.00032694
  eigenvalues    EBANDS =       -35.71323283
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05537482 eV

  energy without entropy =      -11.05504788  energy(sigma->0) =      -11.05526584
  exchange ACFDT corr.  =        -0.01433705  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6426: real time      0.6474
    SETDIJ:  cpu time      1.2402: real time      1.2452
    TRIAL :  cpu time     21.8013: real time     21.9691
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0887: real time      0.0896
    --------------------------------------------
      LOOP:  cpu time     23.7745: real time     23.9530

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1017493E-04  (-0.8551533E-05)
 number of electron      12.0000000 magnetization       0.0005447
 augmentation part       -0.0027548 magnetization       0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.21950189
  -exchange      EXHF   =        26.50294631
  -V(xc)+E(xc)   XCENC  =       -66.90055521
  PAW double counting   =     83294.38194892   -83213.62352285
  entropy T*S    EENTRO =        -0.00032019
  eigenvalues    EBANDS =       -35.70761609
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05538500 eV

  energy without entropy =      -11.05506480  energy(sigma->0) =      -11.05527826
  exchange ACFDT corr.  =        -0.01432168  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6424: real time      0.6494
    SETDIJ:  cpu time      1.2389: real time      1.2440
    TRIAL :  cpu time     21.8462: real time     22.0125
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.7066: real time     21.8676
    CHARGE:  cpu time      0.0873: real time      0.0883
    --------------------------------------------
      LOOP:  cpu time     45.5233: real time     45.8635

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7976909E-05  (-0.6915444E-05)
 number of electron      12.0000000 magnetization       0.0006308
 augmentation part       -0.0027497 magnetization       0.0000024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.22528536
  -exchange      EXHF   =        26.50344023
  -V(xc)+E(xc)   XCENC  =       -66.90051267
  PAW double counting   =     83309.81121510   -83229.05281986
  entropy T*S    EENTRO =        -0.00031906
  eigenvalues    EBANDS =       -35.70212589
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05539297 eV

  energy without entropy =      -11.05507391  energy(sigma->0) =      -11.05528662
  exchange ACFDT corr.  =        -0.01431356  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   5.1217


 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:         2.7438870477

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4173      1.00000
      2     -10.1300      1.00000
      3      -8.0988      1.00000
      4      -5.2906      1.00000
      5      -1.9726      1.00000
      6       1.9854      1.00000
      7       4.5679     -0.00000
      8       6.5513     -0.00000
      9       6.7611     -0.00000
     10      10.8410      0.00000
     11      10.9003      0.00000
     12      15.4988      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5832      1.00000
      2      -9.2932      1.00000
      3      -7.2534      1.00000
      4      -4.4386      1.00000
      5      -1.1346      1.00000
      6       2.7836      0.37022
      7       5.2649     -0.00000
      8       7.2111     -0.00000
      9       7.3980     -0.00000
     10       9.0549      0.00000
     11       9.9676      0.00000
     12      11.5720      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5832      1.00000
      2      -9.2932      1.00000
      3      -7.2534      1.00000
      4      -4.4386      1.00000
      5      -1.1346      1.00000
      6       2.7836      0.37022
      7       5.2649     -0.00000
      8       7.2111     -0.00000
      9       7.3980     -0.00000
     10       9.0549      0.00000
     11       9.9676      0.00000
     12      11.5719      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5832      1.00000
      2      -9.2932      1.00000
      3      -7.2534      1.00000
      4      -4.4386      1.00000
      5      -1.1346      1.00000
      6       2.7836      0.37022
      7       5.2649     -0.00000
      8       7.2111     -0.00000
      9       7.3980     -0.00000
     10       9.0549      0.00000
     11       9.9676      0.00000
     12      11.5720      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0771      1.00000
      2      -6.7757      1.00000
      3      -4.7098      1.00000
      4      -1.9203      1.00000
      5       1.1685      1.00000
      6       2.0900      1.00002
      7       3.3676     -0.00005
      8       5.1853     -0.00000
      9       5.3479     -0.00000
     10       7.4257     -0.00000
     11       7.8006     -0.00000
     12      10.3797      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0771      1.00000
      2      -6.7757      1.00000
      3      -4.7098      1.00000
      4      -1.9203      1.00000
      5       1.1685      1.00000
      6       2.0900      1.00002
      7       3.3676     -0.00005
      8       5.1853     -0.00000
      9       5.3479     -0.00000
     10       7.4257     -0.00000
     11       7.8006     -0.00000
     12      10.3794      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0771      1.00000
      2      -6.7757      1.00000
      3      -4.7098      1.00000
      4      -1.9203      1.00000
      5       1.1685      1.00000
      6       2.0900      1.00002
      7       3.3676     -0.00005
      8       5.1853     -0.00000
      9       5.3479     -0.00000
     10       7.4257     -0.00000
     11       7.8006     -0.00000
     12      10.3797      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      -2.5867      1.00000
      5      -0.8433      1.00000
      6       0.0549      1.00000
      7       2.3263      1.00564
      8       2.5626      1.01138
      9       5.2357     -0.00000
     10       5.6304     -0.00000
     11       8.4393      0.00000
     12       9.5293      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      -2.5867      1.00000
      5      -0.8433      1.00000
      6       0.0549      1.00000
      7       2.3263      1.00563
      8       2.5626      1.01137
      9       5.2357     -0.00000
     10       5.6304     -0.00000
     11       8.4393      0.00000
     12       9.2984      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      -2.5867      1.00000
      5      -0.8433      1.00000
      6       0.0549      1.00000
      7       2.3263      1.00563
      8       2.5626      1.01138
      9       5.2357     -0.00000
     10       5.6304     -0.00000
     11       8.4393      0.00000
     12       9.3075      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9123      1.00000
      2      -7.6161      1.00000
      3      -5.5569      1.00000
      4      -2.7426      1.00000
      5       0.5248      1.00000
      6       4.1518     -0.00000
      7       5.7024     -0.00000
      8       6.1450     -0.00000
      9       6.8861     -0.00000
     10       7.0893     -0.00000
     11       7.2142     -0.00000
     12       8.6808      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9123      1.00000
      2      -7.6161      1.00000
      3      -5.5569      1.00000
      4      -2.7426      1.00000
      5       0.5248      1.00000
      6       4.1518     -0.00000
      7       5.7024     -0.00000
      8       6.1450     -0.00000
      9       6.8861     -0.00000
     10       7.0893     -0.00000
     11       7.2142     -0.00000
     12       8.6808      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9123      1.00000
      2      -7.6161      1.00000
      3      -5.5569      1.00000
      4      -2.7426      1.00000
      5       0.5248      1.00000
      6       4.1518     -0.00000
      7       5.7024     -0.00000
      8       6.1450     -0.00000
      9       6.8861     -0.00000
     10       7.0893     -0.00000
     11       7.2142     -0.00000
     12       8.6808      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5552      1.00000
      2      -4.2514      1.00000
      3      -2.1884      1.00000
      4      -0.6032      1.00000
      5       0.3125      1.00000
      6       1.2130      1.00000
      7       2.9394     -0.02082
      8       3.7588     -0.00000
      9       4.4479     -0.00000
     10       5.3366     -0.00000
     11       6.1042     -0.00000
     12       7.6062     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5552      1.00000
      2      -4.2514      1.00000
      3      -2.1884      1.00000
      4      -0.6032      1.00000
      5       0.3125      1.00000
      6       1.2130      1.00000
      7       2.9394     -0.02082
      8       3.7588     -0.00000
      9       4.4479     -0.00000
     10       5.3366     -0.00000
     11       6.1042     -0.00000
     12       7.6059     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5552      1.00000
      2      -4.2514      1.00000
      3      -2.1884      1.00000
      4      -0.6032      1.00000
      5       0.3125      1.00000
      6       1.2130      1.00000
      7       2.9394     -0.02082
      8       3.7588     -0.00000
      9       4.4479     -0.00000
     10       5.3366     -0.00000
     11       6.1042     -0.00000
     12       7.6047     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5552      1.00000
      2      -4.2514      1.00000
      3      -2.1884      1.00000
      4      -0.6032      1.00000
      5       0.3125      1.00000
      6       1.2130      1.00000
      7       2.9394     -0.02082
      8       3.7588     -0.00000
      9       4.4479     -0.00000
     10       5.3366     -0.00000
     11       6.1042     -0.00000
     12       7.6083     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5552      1.00000
      2      -4.2514      1.00000
      3      -2.1884      1.00000
      4      -0.6032      1.00000
      5       0.3125      1.00000
      6       1.2130      1.00000
      7       2.9394     -0.02082
      8       3.7588     -0.00000
      9       4.4479     -0.00000
     10       5.3366     -0.00000
     11       6.1042     -0.00000
     12       7.6053     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5552      1.00000
      2      -4.2514      1.00000
      3      -2.1884      1.00000
      4      -0.6032      1.00000
      5       0.3125      1.00000
      6       1.2130      1.00000
      7       2.9394     -0.02082
      8       3.7588     -0.00000
      9       4.4479     -0.00000
     10       5.3366     -0.00000
     11       6.1042     -0.00000
     12       7.6059     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.3705      1.00000
      2      -1.3238      1.00000
      3      -1.3238      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       4.8921     -0.00000
     11       5.1565     -0.00000
     12       5.1565     -0.00000
 Fermi energy:         2.7438870477

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4171      1.00000
      2     -10.1298      1.00000
      3      -8.0984      1.00000
      4      -5.2900      1.00000
      5      -1.9719      1.00000
      6       1.9875      1.00000
      7       4.5682     -0.00000
      8       6.5515     -0.00000
      9       6.7615     -0.00000
     10      10.8413      0.00000
     11      10.9005      0.00000
     12      15.5001      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5830      1.00000
      2      -9.2930      1.00000
      3      -7.2530      1.00000
      4      -4.4381      1.00000
      5      -1.1340      1.00000
      6       2.7854      0.36658
      7       5.2652     -0.00000
      8       7.2113     -0.00000
      9       7.3983     -0.00000
     10       9.0550      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      -9.2930      1.00000
      3      -7.2530      1.00000
      4      -4.4381      1.00000
      5      -1.1340      1.00000
      6       2.7854      0.36658
      7       5.2652     -0.00000
      8       7.2113     -0.00000
      9       7.3983     -0.00000
     10       9.0550      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      -9.2930      1.00000
      3      -7.2530      1.00000
      4      -4.4381      1.00000
      5      -1.1340      1.00000
      6       2.7854      0.36659
      7       5.2652     -0.00000
      8       7.2113     -0.00000
      9       7.3983     -0.00000
     10       9.0550      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      -4.7096      1.00000
      4      -1.9199      1.00000
      5       1.1687      1.00000
      6       2.0903      1.00002
      7       3.3678     -0.00005
      8       5.1860     -0.00000
      9       5.3483     -0.00000
     10       7.4258     -0.00000
     11       7.8007     -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      -4.7096      1.00000
      4      -1.9199      1.00000
      5       1.1687      1.00000
      6       2.0903      1.00002
      7       3.3678     -0.00005
      8       5.1860     -0.00000
      9       5.3483     -0.00000
     10       7.4258     -0.00000
     11       7.8007     -0.00000
     12      10.3791      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      -4.7096      1.00000
      4      -1.9199      1.00000
      5       1.1687      1.00000
      6       2.0903      1.00002
      7       3.3678     -0.00005
      8       5.1860     -0.00000
      9       5.3483     -0.00000
     10       7.4258     -0.00000
     11       7.8007     -0.00000
     12      10.3797      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      -2.6037      1.00000
      4      -2.5865      1.00000
      5      -0.8431      1.00000
      6       0.0551      1.00000
      7       2.3265      1.00565
      8       2.5628      1.01131
      9       5.2360     -0.00000
     10       5.6306     -0.00000
     11       8.4399      0.00000
     12       9.6690      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      -2.6037      1.00000
      4      -2.5865      1.00000
      5      -0.8431      1.00000
      6       0.0551      1.00000
      7       2.3265      1.00565
      8       2.5628      1.01131
      9       5.2360     -0.00000
     10       5.6306     -0.00000
     11       8.4399      0.00000
     12       9.6280      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      -2.6037      1.00000
      4      -2.5865      1.00000
      5      -0.8431      1.00000
      6       0.0551      1.00000
      7       2.3265      1.00565
      8       2.5628      1.01131
      9       5.2360     -0.00000
     10       5.6306     -0.00000
     11       8.4399      0.00000
     12       9.4319      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      -2.7423      1.00000
      5       0.5252      1.00000
      6       4.1530     -0.00000
      7       5.7026     -0.00000
      8       6.1451     -0.00000
      9       6.8862     -0.00000
     10       7.0894     -0.00000
     11       7.2143     -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      -2.7423      1.00000
      5       0.5252      1.00000
      6       4.1530     -0.00000
      7       5.7026     -0.00000
      8       6.1451     -0.00000
      9       6.8862     -0.00000
     10       7.0894     -0.00000
     11       7.2143     -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      -2.7423      1.00000
      5       0.5252      1.00000
      6       4.1530     -0.00000
      7       5.7026     -0.00000
      8       6.1451     -0.00000
      9       6.8862     -0.00000
     10       7.0894     -0.00000
     11       7.2143     -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      -2.1882      1.00000
      4      -0.6030      1.00000
      5       0.3127      1.00000
      6       1.2132      1.00000
      7       2.9396     -0.02089
      8       3.7590     -0.00000
      9       4.4481     -0.00000
     10       5.3368     -0.00000
     11       6.1044     -0.00000
     12       7.6090     -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      -2.1882      1.00000
      4      -0.6030      1.00000
      5       0.3127      1.00000
      6       1.2132      1.00000
      7       2.9396     -0.02089
      8       3.7590     -0.00000
      9       4.4481     -0.00000
     10       5.3368     -0.00000
     11       6.1044     -0.00000
     12       7.6092     -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      -2.1882      1.00000
      4      -0.6030      1.00000
      5       0.3127      1.00000
      6       1.2132      1.00000
      7       2.9396     -0.02089
      8       3.7590     -0.00000
      9       4.4481     -0.00000
     10       5.3368     -0.00000
     11       6.1044     -0.00000
     12       7.6095     -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      -2.1882      1.00000
      4      -0.6030      1.00000
      5       0.3127      1.00000
      6       1.2132      1.00000
      7       2.9396     -0.02089
      8       3.7590     -0.00000
      9       4.4481     -0.00000
     10       5.3368     -0.00000
     11       6.1044     -0.00000
     12       7.6095     -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      -2.1882      1.00000
      4      -0.6030      1.00000
      5       0.3127      1.00000
      6       1.2132      1.00000
      7       2.9396     -0.02089
      8       3.7590     -0.00000
      9       4.4481     -0.00000
     10       5.3368     -0.00000
     11       6.1044     -0.00000
     12       7.6093     -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      -2.1882      1.00000
      4      -0.6030      1.00000
      5       0.3127      1.00000
      6       1.2132      1.00000
      7       2.9396     -0.02089
      8       3.7590     -0.00000
      9       4.4481     -0.00000
     10       5.3368     -0.00000
     11       6.1044     -0.00000
     12       7.6139     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.3704      1.00000
      2      -1.3237      1.00000
      3      -1.3237      1.00000
      4      -0.1721      1.00000
      5      -0.1721      1.00000
      6      -0.0932      1.00000
      7       1.6341      1.00000
      8       1.6341      1.00000
      9       3.1695     -0.00544
     10       4.8924     -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
115.021 -61.434  -0.000  -0.267   0.000   0.000   0.008  -0.000
-61.434  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
  0.003  -0.002   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.002   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.001   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     17.7589: real time     17.8807
    FORNL :  cpu time      0.3073: real time      0.3112
    FORCOR:  cpu time      1.8816: real time      1.8914
    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
 -----------------------------------------------------------------------------------------------
   0.565E-05 -.337E-05 0.155E+03   0.410E-13 0.244E-13 -.155E+03   -.552E-05 0.272E-05 -.842E+00
   -.597E-06 0.120E-05 0.509E+02   -.130E-12 -.787E-13 -.519E+02   -.847E-06 -.825E-06 0.987E+00
   -.128E-06 0.106E-05 -.509E+02   0.130E-12 0.811E-13 0.519E+02   -.183E-06 -.335E-05 -.987E+00
   -.531E-05 0.546E-05 -.155E+03   -.406E-13 -.220E-13 0.155E+03   0.553E-05 -.453E-05 0.842E+00
 -----------------------------------------------------------------------------------------------
   -.502E-06 0.456E-05 0.916E-04   0.721E-15 0.484E-14 -.284E-13   -.102E-05 -.598E-05 0.147E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000     -0.212731
      1.42873      0.82488      2.33311        -0.000002      0.000001     -0.108851
      2.85746      1.64976      4.66621         0.000001     -0.000002      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  =       -11.05539297 eV

  energy  without entropy=      -11.05507391  energy(sigma->0) =      -11.05528662
 


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


    POTLOK:  cpu time      1.8855: real time      1.8959


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.276E-02   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time      1.1006: real time      1.4801
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0133: real time      0.0134
    POTLOK:  cpu time      1.8872: real time      1.8982
    EDDIAG:  cpu time     21.7026: real time     21.8669
    CHARGE:  cpu time      0.0878: real time      0.0886
 writing wavefunctions
     LOOP+:  cpu time    739.7845: real time    746.0298


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


    POTLOK:  cpu time      0.6433: real time      0.6487
    SETDIJ:  cpu time      1.2287: real time      1.2337
    TRIAL :  cpu time     22.0981: real time     22.2663
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0886: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     24.0617: real time     24.2419

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7275178E-04  (-0.1892625E-02)
 number of electron      12.0000000 magnetization       0.0014235
 augmentation part       -0.0028718 magnetization       0.0000039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.74063041
  -Hartree energ DENC   =      -507.10742117
  -exchange      EXHF   =        26.49652173
  -V(xc)+E(xc)   XCENC  =       -66.90293047
  PAW double counting   =     83254.44210742   -83173.68311869
  entropy T*S    EENTRO =         0.00024316
  eigenvalues    EBANDS =       -34.95088121
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05545775 eV

  energy without entropy =      -11.05570091  energy(sigma->0) =      -11.05553880
  exchange ACFDT corr.  =        -0.01383088  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6432: real time      0.6484
    SETDIJ:  cpu time      1.2381: real time      1.2432
    TRIAL :  cpu time     22.0921: real time     22.2630
    CORREC:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0884: real time      0.0893
    --------------------------------------------
      LOOP:  cpu time     24.0633: real time     24.2452

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1269832E-02  (-0.9589114E-03)
 number of electron      12.0000000 magnetization       0.0016000
 augmentation part       -0.0028527 magnetization       0.0000042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.74063041
  -Hartree energ DENC   =      -506.55170817
  -exchange      EXHF   =        26.49258214
  -V(xc)+E(xc)   XCENC  =       -66.90424121
  PAW double counting   =     83256.61845710   -83175.85928568
  entropy T*S    EENTRO =         0.00029283
  eigenvalues    EBANDS =       -35.50283848
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05672758 eV

  energy without entropy =      -11.05702041  energy(sigma->0) =      -11.05682519
  exchange ACFDT corr.  =        -0.01378864  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6434: real time      0.6483
    SETDIJ:  cpu time      1.2379: real time      1.2435
    TRIAL :  cpu time     21.9338: real time     22.1036
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0885: real time      0.0894
    --------------------------------------------
      LOOP:  cpu time     23.9050: real time     24.0862

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6094142E-03  (-0.5220382E-03)
 number of electron      12.0000000 magnetization       0.0018275
 augmentation part       -0.0028526 magnetization       0.0000048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.74063041
  -Hartree energ DENC   =      -506.16349766
  -exchange      EXHF   =        26.48939613
  -V(xc)+E(xc)   XCENC  =       -66.90531814
  PAW double counting   =     83261.28079539   -83180.52146940
  entropy T*S    EENTRO =         0.00033647
  eigenvalues    EBANDS =       -35.88759972
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05733699 eV

  energy without entropy =      -11.05767347  energy(sigma->0) =      -11.05744915
  exchange ACFDT corr.  =        -0.01374271  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6426: real time      0.6480
    SETDIJ:  cpu time      1.2382: real time      1.2433
    TRIAL :  cpu time     21.9029: real time     22.0729
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0880: real time      0.0888
    --------------------------------------------
      LOOP:  cpu time     23.8733: real time     24.0546

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3484946E-03  (-0.3076729E-03)
 number of electron      12.0000000 magnetization       0.0021022
 augmentation part       -0.0028603 magnetization       0.0000055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.74063041
  -Hartree energ DENC   =      -506.17942927
  -exchange      EXHF   =        26.48878879
  -V(xc)+E(xc)   XCENC  =       -66.90556854
  PAW double counting   =     83268.08614320   -83187.32693555
  entropy T*S    EENTRO =         0.00036961
  eigenvalues    EBANDS =       -35.87108416
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05768549 eV

  energy without entropy =      -11.05805510  energy(sigma->0) =      -11.05780869
  exchange ACFDT corr.  =        -0.01370670  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6436: real time      0.6485
    SETDIJ:  cpu time      1.2392: real time      1.2443
    TRIAL :  cpu time     22.1069: real time     22.2783
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0887: real time      0.0896
    --------------------------------------------
      LOOP:  cpu time     24.0800: real time     24.2623

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2094593E-03  (-0.1356926E-03)
 number of electron      12.0000000 magnetization       0.0024263
 augmentation part       -0.0028642 magnetization       0.0000063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.74063041
  -Hartree energ DENC   =      -506.36872593
  -exchange      EXHF   =        26.48968133
  -V(xc)+E(xc)   XCENC  =       -66.90531728
  PAW double counting   =     83279.02871570   -83198.26963047
  entropy T*S    EENTRO =         0.00039414
  eigenvalues    EBANDS =       -35.68305148
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05789495 eV

  energy without entropy =      -11.05828909  energy(sigma->0) =      -11.05802633
  exchange ACFDT corr.  =        -0.01368178  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6438: real time      0.6489
    SETDIJ:  cpu time      1.2386: real time      1.2436
    TRIAL :  cpu time     22.0740: real time     22.2417
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0887: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time     24.0467: real time     24.2255

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8239130E-04  (-0.6981894E-04)
 number of electron      12.0000000 magnetization       0.0028045
 augmentation part       -0.0028604 magnetization       0.0000070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.74063041
  -Hartree energ DENC   =      -506.48446709
  -exchange      EXHF   =        26.49056778
  -V(xc)+E(xc)   XCENC  =       -66.90503919
  PAW double counting   =     83294.54437630   -83213.78541882
  entropy T*S    EENTRO =         0.00041475
  eigenvalues    EBANDS =       -35.56845402
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05797734 eV

  energy without entropy =      -11.05839209  energy(sigma->0) =      -11.05811559
  exchange ACFDT corr.  =        -0.01366334  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6437: real time      0.6487
    SETDIJ:  cpu time      1.2389: real time      1.2459
    TRIAL :  cpu time     22.1214: real time     22.2878
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0886: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     24.0940: real time     24.2733

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5099678E-04  (-0.4342467E-04)
 number of electron      12.0000000 magnetization       0.0032434
 augmentation part       -0.0028517 magnetization       0.0000079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.74063041
  -Hartree energ DENC   =      -506.47373994
  -exchange      EXHF   =        26.49084382
  -V(xc)+E(xc)   XCENC  =       -66.90494373
  PAW double counting   =     83312.95493259   -83232.19601621
  entropy T*S    EENTRO =         0.00043445
  eigenvalues    EBANDS =       -35.57958319
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05802834 eV

  energy without entropy =      -11.05846278  energy(sigma->0) =      -11.05817315
  exchange ACFDT corr.  =        -0.01364644  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6476
    SETDIJ:  cpu time      1.2402: real time      1.2453
    TRIAL :  cpu time     22.0129: real time     22.1808
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0887: real time      0.0896
    --------------------------------------------
      LOOP:  cpu time     23.9860: real time     24.1648

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2813028E-04  (-0.2233083E-04)
 number of electron      12.0000000 magnetization       0.0037516
 augmentation part       -0.0028424 magnetization       0.0000089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.74063041
  -Hartree energ DENC   =      -506.41603615
  -exchange      EXHF   =        26.49070607
  -V(xc)+E(xc)   XCENC  =       -66.90498043
  PAW double counting   =     83331.63643222   -83250.87748021
  entropy T*S    EENTRO =         0.00045397
  eigenvalues    EBANDS =       -35.63719599
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05805647 eV

  energy without entropy =      -11.05851043  energy(sigma->0) =      -11.05820779
  exchange ACFDT corr.  =        -0.01362932  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6432: real time      0.6481
    SETDIJ:  cpu time      1.2381: real time      1.2432
    TRIAL :  cpu time     22.1014: real time     22.2702
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0887: real time      0.0896
    --------------------------------------------
      LOOP:  cpu time     24.0728: real time     24.2526

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1766694E-04  (-0.1848674E-04)
 number of electron      12.0000000 magnetization       0.0043398
 augmentation part       -0.0028345 magnetization       0.0000102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.74063041
  -Hartree energ DENC   =      -506.38997662
  -exchange      EXHF   =        26.49053621
  -V(xc)+E(xc)   XCENC  =       -66.90503344
  PAW double counting   =     83348.75576207   -83267.99678816
  entropy T*S    EENTRO =         0.00047279
  eigenvalues    EBANDS =       -35.66309172
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05807413 eV

  energy without entropy =      -11.05854692  energy(sigma->0) =      -11.05823173
  exchange ACFDT corr.  =        -0.01361210  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6432: real time      0.6482
    SETDIJ:  cpu time      1.2384: real time      1.2435
    TRIAL :  cpu time     22.0947: real time     22.2644
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0884: real time      0.0894
    --------------------------------------------
      LOOP:  cpu time     24.0662: real time     24.2470

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1430174E-04  (-0.1085028E-04)
 number of electron      12.0000000 magnetization       0.0050208
 augmentation part       -0.0028281 magnetization       0.0000118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.74063041
  -Hartree energ DENC   =      -506.40272485
  -exchange      EXHF   =        26.49046920
  -V(xc)+E(xc)   XCENC  =       -66.90505718
  PAW double counting   =     83363.62784779   -83282.86886222
  entropy T*S    EENTRO =         0.00049008
  eigenvalues    EBANDS =       -35.65029754
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05808843 eV

  energy without entropy =      -11.05857852  energy(sigma->0) =      -11.05825180
  exchange ACFDT corr.  =        -0.01359527  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6432: real time      0.6481
    SETDIJ:  cpu time      1.2386: real time      1.2437
    TRIAL :  cpu time     22.0482: real time     22.2147
    CORREC:  cpu time      0.0010: real time      0.0010
    EDDIAG:  cpu time     21.6747: real time     21.8349
    CHARGE:  cpu time      0.0882: real time      0.0890
    --------------------------------------------
      LOOP:  cpu time     45.6945: real time     46.0320

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8430419E-05  (-0.6690616E-05)
 number of electron      12.0000000 magnetization       0.0058090
 augmentation part       -0.0028227 magnetization       0.0000137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.74063041
  -Hartree energ DENC   =      -506.42070777
  -exchange      EXHF   =        26.49043082
  -V(xc)+E(xc)   XCENC  =       -66.90506608
  PAW double counting   =     83376.21756736   -83295.45857258
  entropy T*S    EENTRO =         0.00050558
  eigenvalues    EBANDS =       -35.63232420
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05809686 eV

  energy without entropy =      -11.05860244  energy(sigma->0) =      -11.05826539
  exchange ACFDT corr.  =        -0.01357912  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9638


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.6125       2 -70.3189       3 -70.3211       4 -70.6142
 
 
 
 E-fermi :   2.7416     XC(G=0):  -4.7780     alpha+bet : -8.1680

 Fermi energy:         2.7415975763

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4023      1.00000
      2     -10.1245      1.00000
      3      -8.0961      1.00000
      4      -5.3008      1.00000
      5      -1.9778      1.00000
      6       1.9604      1.00000
      7       4.5575     -0.00000
      8       6.5461     -0.00000
      9       6.7483     -0.00000
     10      10.8314      0.00000
     11      10.8962      0.00000
     12      15.5144      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5681      1.00000
      2      -9.2876      1.00000
      3      -7.2503      1.00000
      4      -4.4483      1.00000
      5      -1.1389      1.00000
      6       2.7612      0.39407
      7       5.2551     -0.00000
      8       7.2071     -0.00000
      9       7.3875     -0.00000
     10       9.0677      0.00000
     11       9.9726      0.00000
     12      11.5589      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5681      1.00000
      2      -9.2876      1.00000
      3      -7.2503      1.00000
      4      -4.4483      1.00000
      5      -1.1389      1.00000
      6       2.7612      0.39407
      7       5.2551     -0.00000
      8       7.2071     -0.00000
      9       7.3875     -0.00000
     10       9.0677      0.00000
     11       9.9726      0.00000
     12      11.5588      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5681      1.00000
      2      -9.2876      1.00000
      3      -7.2503      1.00000
      4      -4.4483      1.00000
      5      -1.1389      1.00000
      6       2.7612      0.39407
      7       5.2551     -0.00000
      8       7.2071     -0.00000
      9       7.3875     -0.00000
     10       9.0677      0.00000
     11       9.9726      0.00000
     12      11.5589      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0617      1.00000
      2      -6.7696      1.00000
      3      -4.7058      1.00000
      4      -1.9286      1.00000
      5       1.1703      1.00000
      6       2.1008      1.00003
      7       3.3729     -0.00004
      8       5.1756     -0.00000
      9       5.3457     -0.00000
     10       7.4170     -0.00000
     11       7.7945     -0.00000
     12      10.3947      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0617      1.00000
      2      -6.7696      1.00000
      3      -4.7058      1.00000
      4      -1.9286      1.00000
      5       1.1703      1.00000
      6       2.1008      1.00003
      7       3.3729     -0.00004
      8       5.1756     -0.00000
      9       5.3457     -0.00000
     10       7.4170     -0.00000
     11       7.7945     -0.00000
     12      10.3938      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0617      1.00000
      2      -6.7696      1.00000
      3      -4.7058      1.00000
      4      -1.9286      1.00000
      5       1.1703      1.00000
      6       2.1008      1.00003
      7       3.3729     -0.00004
      8       5.1756     -0.00000
      9       5.3457     -0.00000
     10       7.4170     -0.00000
     11       7.7945     -0.00000
     12      10.3947      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8819      1.00000
      2      -3.8706      1.00000
      3      -2.5969      1.00000
      4      -2.5805      1.00000
      5      -0.8379      1.00000
      6       0.0585      1.00000
      7       2.3195      1.00560
      8       2.5534      1.01704
      9       5.2349     -0.00000
     10       5.6271     -0.00000
     11       8.4248      0.00000
     12       9.4798      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8819      1.00000
      2      -3.8706      1.00000
      3      -2.5969      1.00000
      4      -2.5805      1.00000
      5      -0.8379      1.00000
      6       0.0585      1.00000
      7       2.3195      1.00560
      8       2.5534      1.01704
      9       5.2349     -0.00000
     10       5.6271     -0.00000
     11       8.4248      0.00000
     12       9.1377      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8819      1.00000
      2      -3.8706      1.00000
      3      -2.5969      1.00000
      4      -2.5805      1.00000
      5      -0.8379      1.00000
      6       0.0585      1.00000
      7       2.3195      1.00560
      8       2.5534      1.01704
      9       5.2349     -0.00000
     10       5.6271     -0.00000
     11       8.4248      0.00000
     12       9.1439      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8969      1.00000
      2      -7.6102      1.00000
      3      -5.5532      1.00000
      4      -2.7515      1.00000
      5       0.5220      1.00000
      6       4.1382     -0.00000
      7       5.7128     -0.00000
      8       6.1561     -0.00000
      9       6.8810     -0.00000
     10       7.0961     -0.00000
     11       7.2187     -0.00000
     12       8.6841      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8969      1.00000
      2      -7.6102      1.00000
      3      -5.5532      1.00000
      4      -2.7515      1.00000
      5       0.5220      1.00000
      6       4.1382     -0.00000
      7       5.7128     -0.00000
      8       6.1561     -0.00000
      9       6.8810     -0.00000
     10       7.0961     -0.00000
     11       7.2187     -0.00000
     12       8.6841      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8969      1.00000
      2      -7.6102      1.00000
      3      -5.5532      1.00000
      4      -2.7515      1.00000
      5       0.5220      1.00000
      6       4.1382     -0.00000
      7       5.7128     -0.00000
      8       6.1561     -0.00000
      9       6.8810     -0.00000
     10       7.0961     -0.00000
     11       7.2187     -0.00000
     12       8.6841      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5395      1.00000
      2      -4.2451      1.00000
      3      -2.1834      1.00000
      4      -0.5883      1.00000
      5       0.3125      1.00000
      6       1.2129      1.00000
      7       2.9440     -0.02652
      8       3.7617     -0.00000
      9       4.4565     -0.00000
     10       5.3370     -0.00000
     11       6.1025     -0.00000
     12       7.6022     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5395      1.00000
      2      -4.2451      1.00000
      3      -2.1834      1.00000
      4      -0.5883      1.00000
      5       0.3125      1.00000
      6       1.2129      1.00000
      7       2.9440     -0.02652
      8       3.7617     -0.00000
      9       4.4565     -0.00000
     10       5.3370     -0.00000
     11       6.1025     -0.00000
     12       7.6019     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5395      1.00000
      2      -4.2451      1.00000
      3      -2.1834      1.00000
      4      -0.5883      1.00000
      5       0.3125      1.00000
      6       1.2129      1.00000
      7       2.9440     -0.02652
      8       3.7617     -0.00000
      9       4.4566     -0.00000
     10       5.3370     -0.00000
     11       6.1025     -0.00000
     12       7.6005     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5395      1.00000
      2      -4.2451      1.00000
      3      -2.1834      1.00000
      4      -0.5883      1.00000
      5       0.3125      1.00000
      6       1.2129      1.00000
      7       2.9440     -0.02652
      8       3.7617     -0.00000
      9       4.4566     -0.00000
     10       5.3370     -0.00000
     11       6.1025     -0.00000
     12       7.6046     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5395      1.00000
      2      -4.2451      1.00000
      3      -2.1834      1.00000
      4      -0.5883      1.00000
      5       0.3125      1.00000
      6       1.2129      1.00000
      7       2.9440     -0.02652
      8       3.7617     -0.00000
      9       4.4565     -0.00000
     10       5.3370     -0.00000
     11       6.1025     -0.00000
     12       7.6011     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5395      1.00000
      2      -4.2451      1.00000
      3      -2.1834      1.00000
      4      -0.5883      1.00000
      5       0.3125      1.00000
      6       1.2129      1.00000
      7       2.9440     -0.02652
      8       3.7617     -0.00000
      9       4.4565     -0.00000
     10       5.3370     -0.00000
     11       6.1025     -0.00000
     12       7.6018     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.3548      1.00000
      2      -1.3080      1.00000
      3      -1.3076      1.00000
      4      -0.1680      1.00000
      5      -0.1628      1.00000
      6      -0.0860      1.00000
      7       1.6385      1.00000
      8       1.6396      1.00000
      9       3.1716     -0.00471
     10       4.8856     -0.00000
     11       5.1461     -0.00000
     12       5.1493     -0.00000
 Fermi energy:         2.7415975763

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4001      1.00000
      2     -10.1219      1.00000
      3      -8.0925      1.00000
      4      -5.2954      1.00000
      5      -1.9708      1.00000
      6       1.9807      1.00000
      7       4.5609     -0.00000
      8       6.5481     -0.00000
      9       6.7526     -0.00000
     10      10.8343      0.00000
     11      10.8984      0.00000
     12      15.5161      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5660      1.00000
      2      -9.2851      1.00000
      3      -7.2470      1.00000
      4      -4.4436      1.00000
      5      -1.1331      1.00000
      6       2.7784      0.36025
      7       5.2579     -0.00000
      8       7.2086     -0.00000
      9       7.3911     -0.00000
     10       9.0689      0.00000
     11       9.9738      0.00000
     12      11.5604      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5660      1.00000
      2      -9.2851      1.00000
      3      -7.2470      1.00000
      4      -4.4436      1.00000
      5      -1.1331      1.00000
      6       2.7784      0.36025
      7       5.2579     -0.00000
      8       7.2086     -0.00000
      9       7.3911     -0.00000
     10       9.0689      0.00000
     11       9.9738      0.00000
     12      11.5604      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5660      1.00000
      2      -9.2851      1.00000
      3      -7.2470      1.00000
      4      -4.4436      1.00000
      5      -1.1331      1.00000
      6       2.7784      0.36025
      7       5.2579     -0.00000
      8       7.2086     -0.00000
      9       7.3911     -0.00000
     10       9.0689      0.00000
     11       9.9738      0.00000
     12      11.5604      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0598      1.00000
      2      -6.7676      1.00000
      3      -4.7033      1.00000
      4      -1.9254      1.00000
      5       1.1730      1.00000
      6       2.1034      1.00003
      7       3.3746     -0.00004
      8       5.1824     -0.00000
      9       5.3492     -0.00000
     10       7.4178     -0.00000
     11       7.7959     -0.00000
     12      10.3957      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0598      1.00000
      2      -6.7676      1.00000
      3      -4.7033      1.00000
      4      -1.9254      1.00000
      5       1.1730      1.00000
      6       2.1034      1.00003
      7       3.3746     -0.00004
      8       5.1824     -0.00000
      9       5.3492     -0.00000
     10       7.4178     -0.00000
     11       7.7959     -0.00000
     12      10.3941      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0598      1.00000
      2      -6.7676      1.00000
      3      -4.7033      1.00000
      4      -1.9254      1.00000
      5       1.1730      1.00000
      6       2.1034      1.00003
      7       3.3746     -0.00004
      8       5.1824     -0.00000
      9       5.3492     -0.00000
     10       7.4178     -0.00000
     11       7.7959     -0.00000
     12      10.3955      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8803      1.00000
      2      -3.8691      1.00000
      3      -2.5951      1.00000
      4      -2.5789      1.00000
      5      -0.8364      1.00000
      6       0.0607      1.00000
      7       2.3220      1.00572
      8       2.5551      1.01640
      9       5.2375     -0.00000
     10       5.6286     -0.00000
     11       8.4300      0.00000
     12       9.6584      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8803      1.00000
      2      -3.8691      1.00000
      3      -2.5951      1.00000
      4      -2.5789      1.00000
      5      -0.8364      1.00000
      6       0.0607      1.00000
      7       2.3220      1.00572
      8       2.5551      1.01640
      9       5.2375     -0.00000
     10       5.6286     -0.00000
     11       8.4300      0.00000
     12       9.6035      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8803      1.00000
      2      -3.8691      1.00000
      3      -2.5951      1.00000
      4      -2.5789      1.00000
      5      -0.8364      1.00000
      6       0.0607      1.00000
      7       2.3220      1.00572
      8       2.5551      1.01640
      9       5.2375     -0.00000
     10       5.6286     -0.00000
     11       8.4300      0.00000
     12       9.3743      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8950      1.00000
      2      -7.6080      1.00000
      3      -5.5505      1.00000
      4      -2.7479      1.00000
      5       0.5260      1.00000
      6       4.1491     -0.00000
      7       5.7149     -0.00000
      8       6.1577     -0.00000
      9       6.8818     -0.00000
     10       7.0971     -0.00000
     11       7.2201     -0.00000
     12       8.6851      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8950      1.00000
      2      -7.6080      1.00000
      3      -5.5505      1.00000
      4      -2.7479      1.00000
      5       0.5260      1.00000
      6       4.1491     -0.00000
      7       5.7149     -0.00000
      8       6.1577     -0.00000
      9       6.8818     -0.00000
     10       7.0971     -0.00000
     11       7.2201     -0.00000
     12       8.6851      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8950      1.00000
      2      -7.6080      1.00000
      3      -5.5505      1.00000
      4      -2.7479      1.00000
      5       0.5260      1.00000
      6       4.1491     -0.00000
      7       5.7149     -0.00000
      8       6.1577     -0.00000
      9       6.8818     -0.00000
     10       7.0971     -0.00000
     11       7.2201     -0.00000
     12       8.6851      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5378      1.00000
      2      -4.2433      1.00000
      3      -2.1813      1.00000
      4      -0.5867      1.00000
      5       0.3141      1.00000
      6       1.2150      1.00000
      7       2.9457     -0.02693
      8       3.7636     -0.00000
      9       4.4586     -0.00000
     10       5.3383     -0.00000
     11       6.1045     -0.00000
     12       7.6075     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5378      1.00000
      2      -4.2433      1.00000
      3      -2.1813      1.00000
      4      -0.5867      1.00000
      5       0.3141      1.00000
      6       1.2150      1.00000
      7       2.9457     -0.02693
      8       3.7636     -0.00000
      9       4.4586     -0.00000
     10       5.3383     -0.00000
     11       6.1045     -0.00000
     12       7.6076     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5378      1.00000
      2      -4.2433      1.00000
      3      -2.1813      1.00000
      4      -0.5867      1.00000
      5       0.3141      1.00000
      6       1.2150      1.00000
      7       2.9457     -0.02693
      8       3.7636     -0.00000
      9       4.4586     -0.00000
     10       5.3383     -0.00000
     11       6.1045     -0.00000
     12       7.6080     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5378      1.00000
      2      -4.2433      1.00000
      3      -2.1813      1.00000
      4      -0.5867      1.00000
      5       0.3141      1.00000
      6       1.2150      1.00000
      7       2.9457     -0.02693
      8       3.7636     -0.00000
      9       4.4586     -0.00000
     10       5.3383     -0.00000
     11       6.1045     -0.00000
     12       7.6080     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5378      1.00000
      2      -4.2433      1.00000
      3      -2.1813      1.00000
      4      -0.5867      1.00000
      5       0.3141      1.00000
      6       1.2150      1.00000
      7       2.9457     -0.02693
      8       3.7636     -0.00000
      9       4.4586     -0.00000
     10       5.3383     -0.00000
     11       6.1045     -0.00000
     12       7.6077     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5378      1.00000
      2      -4.2433      1.00000
      3      -2.1813      1.00000
      4      -0.5867      1.00000
      5       0.3141      1.00000
      6       1.2150      1.00000
      7       2.9457     -0.02693
      8       3.7636     -0.00000
      9       4.4586     -0.00000
     10       5.3383     -0.00000
     11       6.1045     -0.00000
     12       7.6130     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.3533      1.00000
      2      -1.3066      1.00000
      3      -1.3061      1.00000
      4      -0.1663      1.00000
      5      -0.1612      1.00000
      6      -0.0845      1.00000
      7       1.6398      1.00000
      8       1.6408      1.00000
      9       3.1739     -0.00461
     10       4.8884     -0.00000
     11       5.1473     -0.00000
     12       5.1505     -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  15.782  -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
  8.089  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
115.129 -61.494   0.000  -0.259  -0.000  -0.000   0.007   0.000
-61.494  32.846  -0.000   0.129   0.000   0.000  -0.002  -0.000
  0.000  -0.000   2.079   0.000  -0.000  -0.322  -0.000   0.000
 -0.259   0.129   0.000   1.686   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
  0.007  -0.002  -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
  0.006  -0.003   0.000   0.004  -0.000  -0.000  -0.001   0.000
 -0.003   0.002  -0.000  -0.002   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.004  -0.002  -0.000   0.005   0.000   0.000  -0.001  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     17.8041: real time     17.9287
    FORNL :  cpu time      0.3093: real time      0.3132
    FORCOR:  cpu time      1.8807: real time      1.8905
    OFIELD:  cpu time      0.0005: real time      0.0005

 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
 -----------------------------------------------------------------------------------------------
   0.398E-06 -.831E-06 0.155E+03   0.410E-13 0.245E-13 -.155E+03   -.380E-06 0.928E-06 -.850E+00
   -.729E-05 -.198E-05 0.506E+02   -.134E-12 -.730E-13 -.517E+02   0.705E-05 0.120E-05 0.101E+01
   -.158E-05 -.182E-05 -.508E+02   0.138E-12 0.783E-13 0.519E+02   0.181E-05 0.114E-05 -.995E+00
   -.258E-05 -.257E-06 -.155E+03   -.438E-13 -.249E-13 0.155E+03   0.231E-05 0.868E-06 0.823E+00
 -----------------------------------------------------------------------------------------------
   -.117E-04 -.526E-05 0.388E-02   0.721E-15 0.484E-14 0.284E-13   0.108E-04 0.414E-05 -.944E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000     -0.205614
      1.42873      0.82488      2.33311        -0.000001     -0.000001     -0.095717
      2.85746      1.64976      4.67146         0.000001     -0.000000      0.107385
      0.00000      0.00000      7.00959        -0.000000      0.000001      0.193946
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001     -0.006097


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.05809686 eV

  energy  without entropy=      -11.05860244  energy(sigma->0) =      -11.05826539
 
 d Force = 0.2655449E-02[ 0.255E-02, 0.276E-02]  d Energy = 0.2703892E-02-0.484E-04
 d Force = 0.1861179E+01[ 0.186E+01, 0.186E+01]  d Ewald  = 0.1861179E+01-0.126E-06


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


    POTLOK:  cpu time      1.8879: real time      1.8977


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.237E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  11.6058
 eigenvalue spectrum of G is 11.6058


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


    WAVPRE:  cpu time      0.0053: real time      0.0542
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0155: real time      0.0156
    POTLOK:  cpu time      1.8839: real time      1.8940
    EDDIAG:  cpu time     21.6716: real time     21.8332
    CHARGE:  cpu time      0.0878: real time      0.0887
 writing wavefunctions
     LOOP+:  cpu time    331.6865: real time    334.4004


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


    POTLOK:  cpu time      0.6437: real time      0.6487
    SETDIJ:  cpu time      1.2362: real time      1.2412
    TRIAL :  cpu time     22.1365: real time     22.3074
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0886: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     24.1077: real time     24.2904

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3218728E+00  (-0.2994615E+00)
 number of electron      12.0000000 magnetization       0.0130865
 augmentation part       -0.0079092 magnetization       0.0000291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -495.70620490
  -exchange      EXHF   =        26.42973439
  -V(xc)+E(xc)   XCENC  =       -66.92237349
  PAW double counting   =     77697.41696232   -77616.64945855
  entropy T*S    EENTRO =        -0.00378699
  eigenvalues    EBANDS =       -26.26803635
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.73621562 eV

  energy without entropy =      -10.73242863  energy(sigma->0) =      -10.73495329
  exchange ACFDT corr.  =        -0.01541768  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6439: real time      0.6489
    SETDIJ:  cpu time      1.2373: real time      1.2423
    TRIAL :  cpu time     22.1527: real time     22.3214
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0883: real time      0.0891
    --------------------------------------------
      LOOP:  cpu time     24.1236: real time     24.3033

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1739981E+00  (-0.1123392E+00)
 number of electron      12.0000000 magnetization       0.0149402
 augmentation part       -0.0073109 magnetization       0.0000315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -489.21701126
  -exchange      EXHF   =        26.38479587
  -V(xc)+E(xc)   XCENC  =       -66.93766250
  PAW double counting   =     77291.46145693   -77210.69173711
  entropy T*S    EENTRO =        -0.00467607
  eigenvalues    EBANDS =       -32.87177173
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.91021367 eV

  energy without entropy =      -10.90553760  energy(sigma->0) =      -10.90865498
  exchange ACFDT corr.  =        -0.03339039  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6430: real time      0.6480
    SETDIJ:  cpu time      1.2305: real time      1.2360
    TRIAL :  cpu time     22.0691: real time     22.2388
    CORREC:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0888: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time     24.0330: real time     24.2142

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6839254E-01  (-0.7652587E-01)
 number of electron      12.0000000 magnetization       0.0170496
 augmentation part       -0.0069247 magnetization       0.0000383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -484.63436282
  -exchange      EXHF   =        26.34895380
  -V(xc)+E(xc)   XCENC  =       -66.94997211
  PAW double counting   =     77048.27406050   -76967.50288974
  entropy T*S    EENTRO =        -0.00492525
  eigenvalues    EBANDS =       -37.47522288
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97860621 eV

  energy without entropy =      -10.97368096  energy(sigma->0) =      -10.97696446
  exchange ACFDT corr.  =        -0.01772152  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6434: real time      0.6484
    SETDIJ:  cpu time      1.2296: real time      1.2348
    TRIAL :  cpu time     21.9249: real time     22.0931
    CORREC:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0882: real time      0.0891
    --------------------------------------------
      LOOP:  cpu time     23.8877: real time     24.0669

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4223251E-01  (-0.4033476E-01)
 number of electron      12.0000000 magnetization       0.0194556
 augmentation part       -0.0067107 magnetization       0.0000469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -484.90017763
  -exchange      EXHF   =        26.34418552
  -V(xc)+E(xc)   XCENC  =       -66.95246895
  PAW double counting   =     77132.34015317   -77051.56986397
  entropy T*S    EENTRO =        -0.00482804
  eigenvalues    EBANDS =       -37.24324472
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.02083872 eV

  energy without entropy =      -11.01601068  energy(sigma->0) =      -11.01922937
  exchange ACFDT corr.  =        -0.01773762  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6481: real time      0.6531
    SETDIJ:  cpu time      1.2327: real time      1.2381
    TRIAL :  cpu time     21.9077: real time     22.0747
    CORREC:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0880: real time      0.0889
    --------------------------------------------
      LOOP:  cpu time     23.8779: real time     24.0562

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2745854E-01  (-0.1989829E-01)
 number of electron      12.0000000 magnetization       0.0223012
 augmentation part       -0.0064937 magnetization       0.0000556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -487.18739993
  -exchange      EXHF   =        26.35527054
  -V(xc)+E(xc)   XCENC  =       -66.94970925
  PAW double counting   =     77408.32074575   -77327.55235046
  entropy T*S    EENTRO =        -0.00465613
  eigenvalues    EBANDS =       -34.99552897
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.04829726 eV

  energy without entropy =      -11.04364113  energy(sigma->0) =      -11.04674521
  exchange ACFDT corr.  =        -0.01743780  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6440: real time      0.6489
    SETDIJ:  cpu time      1.2386: real time      1.2436
    TRIAL :  cpu time     22.0334: real time     22.2005
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0883: real time      0.0892
    --------------------------------------------
      LOOP:  cpu time     24.0060: real time     24.1839

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1003751E-01  (-0.9874618E-02)
 number of electron      12.0000000 magnetization       0.0256695
 augmentation part       -0.0062012 magnetization       0.0000633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -488.50630458
  -exchange      EXHF   =        26.36472145
  -V(xc)+E(xc)   XCENC  =       -66.94702219
  PAW double counting   =     77832.52180818   -77751.75484802
  entropy T*S    EENTRO =        -0.00457461
  eigenvalues    EBANDS =       -33.69753658
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.05833477 eV

  energy without entropy =      -11.05376016  energy(sigma->0) =      -11.05680990
  exchange ACFDT corr.  =        -0.01718030  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6423: real time      0.6472
    SETDIJ:  cpu time      1.2350: real time      1.2401
    TRIAL :  cpu time     21.9865: real time     22.1544
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0881: real time      0.0890
    --------------------------------------------
      LOOP:  cpu time     23.9537: real time     24.1324

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7271465E-02  (-0.6324144E-02)
 number of electron      12.0000000 magnetization       0.0295875
 augmentation part       -0.0058765 magnetization       0.0000717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -488.29897934
  -exchange      EXHF   =        26.36719359
  -V(xc)+E(xc)   XCENC  =       -66.94626134
  PAW double counting   =     78373.32342756   -78292.55705587
  entropy T*S    EENTRO =        -0.00454145
  eigenvalues    EBANDS =       -33.91485934
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06560623 eV

  energy without entropy =      -11.06106479  energy(sigma->0) =      -11.06409242
  exchange ACFDT corr.  =        -0.01701806  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6477
    SETDIJ:  cpu time      1.2360: real time      1.2411
    TRIAL :  cpu time     22.0496: real time     22.2192
    CORREC:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0883: real time      0.0892
    --------------------------------------------
      LOOP:  cpu time     24.0183: real time     24.1987

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3411649E-02  (-0.2956672E-02)
 number of electron      12.0000000 magnetization       0.0340748
 augmentation part       -0.0055766 magnetization       0.0000828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -487.57684549
  -exchange      EXHF   =        26.36541119
  -V(xc)+E(xc)   XCENC  =       -66.94675207
  PAW double counting   =     78942.69254107   -78861.92608784
  entropy T*S    EENTRO =        -0.00446549
  eigenvalues    EBANDS =       -34.63824639
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.06901788 eV

  energy without entropy =      -11.06455239  energy(sigma->0) =      -11.06752938
  exchange ACFDT corr.  =        -0.01695593  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6431: real time      0.6480
    SETDIJ:  cpu time      1.2328: real time      1.2382
    TRIAL :  cpu time     22.1216: real time     22.2923
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0878: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     24.0868: real time     24.2695

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2313441E-02  (-0.2509897E-02)
 number of electron      12.0000000 magnetization       0.0391783
 augmentation part       -0.0053166 magnetization       0.0000965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -487.29498585
  -exchange      EXHF   =        26.36370111
  -V(xc)+E(xc)   XCENC  =       -66.94728163
  PAW double counting   =     79484.81096462   -79404.04435863
  entropy T*S    EENTRO =        -0.00432976
  eigenvalues    EBANDS =       -34.92040856
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.07133132 eV

  energy without entropy =      -11.06700156  energy(sigma->0) =      -11.06988807
  exchange ACFDT corr.  =        -0.01684986  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6429: real time      0.6479
    SETDIJ:  cpu time      1.2287: real time      1.2336
    TRIAL :  cpu time     22.0286: real time     22.1987
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0886: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     23.9902: real time     24.1711

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1772928E-02  (-0.1436732E-02)
 number of electron      12.0000000 magnetization       0.0449824
 augmentation part       -0.0050875 magnetization       0.0001131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -487.50055101
  -exchange      EXHF   =        26.36354441
  -V(xc)+E(xc)   XCENC  =       -66.94742142
  PAW double counting   =     79987.91415822   -79907.14749893
  entropy T*S    EENTRO =        -0.00415321
  eigenvalues    EBANDS =       -34.71650887
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.07310425 eV

  energy without entropy =      -11.06895104  energy(sigma->0) =      -11.07171985
  exchange ACFDT corr.  =        -0.01659777  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6429: real time      0.6478
    SETDIJ:  cpu time      1.2264: real time      1.2314
    TRIAL :  cpu time     22.1215: real time     22.2914
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0883: real time      0.0891
    --------------------------------------------
      LOOP:  cpu time     24.0805: real time     24.2611

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1063901E-02  (-0.7609393E-03)
 number of electron      12.0000000 magnetization       0.0515787
 augmentation part       -0.0048894 magnetization       0.0001323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -487.74125358
  -exchange      EXHF   =        26.36402743
  -V(xc)+E(xc)   XCENC  =       -66.94742056
  PAW double counting   =     80447.53421413   -80366.76761855
  entropy T*S    EENTRO =        -0.00393933
  eigenvalues    EBANDS =       -34.47746693
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.07416815 eV

  energy without entropy =      -11.07022882  energy(sigma->0) =      -11.07285504
  exchange ACFDT corr.  =        -0.01625988  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6431: real time      0.6480
    SETDIJ:  cpu time      1.2259: real time      1.2309
    TRIAL :  cpu time     22.0784: real time     22.2448
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0889: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     24.0377: real time     24.2150

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6087262E-03  (-0.6698051E-03)
 number of electron      12.0000000 magnetization       0.0590195
 augmentation part       -0.0047220 magnetization       0.0001539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -487.75681297
  -exchange      EXHF   =        26.36423768
  -V(xc)+E(xc)   XCENC  =       -66.94752798
  PAW double counting   =     80844.57996854   -80763.81347854
  entropy T*S    EENTRO =        -0.00366869
  eigenvalues    EBANDS =       -34.46272739
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.07477688 eV

  energy without entropy =      -11.07110819  energy(sigma->0) =      -11.07355398
  exchange ACFDT corr.  =        -0.01585221  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6437: real time      0.6486
    SETDIJ:  cpu time      1.2317: real time      1.2369
    TRIAL :  cpu time     21.9337: real time     22.1013
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0885: real time      0.0894
    --------------------------------------------
      LOOP:  cpu time     23.8990: real time     24.0775

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5965380E-03  (-0.5470466E-03)
 number of electron      12.0000000 magnetization       0.0673054
 augmentation part       -0.0045837 magnetization       0.0001779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -487.62725247
  -exchange      EXHF   =        26.36426754
  -V(xc)+E(xc)   XCENC  =       -66.94771921
  PAW double counting   =     81177.68589015   -81096.91951525
  entropy T*S    EENTRO =        -0.00332011
  eigenvalues    EBANDS =       -34.59287860
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.07537342 eV

  energy without entropy =      -11.07205330  energy(sigma->0) =      -11.07426671
  exchange ACFDT corr.  =        -0.01534611  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6436: real time      0.6486
    SETDIJ:  cpu time      1.2266: real time      1.2319
    TRIAL :  cpu time     21.9536: real time     22.1177
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0882: real time      0.0890
    --------------------------------------------
      LOOP:  cpu time     23.9135: real time     24.0888

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5110804E-03  (-0.5737830E-03)
 number of electron      12.0000000 magnetization       0.0764015
 augmentation part       -0.0044680 magnetization       0.0002055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -487.53429627
  -exchange      EXHF   =        26.36471750
  -V(xc)+E(xc)   XCENC  =       -66.94781554
  PAW double counting   =     81457.12517761   -81376.35893689
  entropy T*S    EENTRO =        -0.00288166
  eigenvalues    EBANDS =       -34.68691391
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.07588450 eV

  energy without entropy =      -11.07300283  energy(sigma->0) =      -11.07492394
  exchange ACFDT corr.  =        -0.01469745  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6437: real time      0.6485
    SETDIJ:  cpu time      1.2262: real time      1.2312
    TRIAL :  cpu time     22.0977: real time     22.2639
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0885: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     24.0577: real time     24.2347

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5759053E-03  (-0.6512181E-03)
 number of electron      12.0000000 magnetization       0.0862356
 augmentation part       -0.0043671 magnetization       0.0002373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -487.54146272
  -exchange      EXHF   =        26.36573169
  -V(xc)+E(xc)   XCENC  =       -66.94777298
  PAW double counting   =     81695.22261576   -81614.45654919
  entropy T*S    EENTRO =        -0.00234862
  eigenvalues    EBANDS =       -34.68164442
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.07646040 eV

  energy without entropy =      -11.07411178  energy(sigma->0) =      -11.07567753
  exchange ACFDT corr.  =        -0.01388070  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  16)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6479
    SETDIJ:  cpu time      1.2261: real time      1.2311
    TRIAL :  cpu time     22.0706: real time     22.2400
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0886: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     24.0299: real time     24.2101

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6562194E-03  (-0.7425159E-03)
 number of electron      12.0000000 magnetization       0.0966683
 augmentation part       -0.0042747 magnetization       0.0002738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -487.59458768
  -exchange      EXHF   =        26.36697610
  -V(xc)+E(xc)   XCENC  =       -66.94769877
  PAW double counting   =     81901.03036568   -81820.26438367
  entropy T*S    EENTRO =        -0.00172208
  eigenvalues    EBANDS =       -34.63094276
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.07711662 eV

  energy without entropy =      -11.07539454  energy(sigma->0) =      -11.07654259
  exchange ACFDT corr.  =        -0.01289190  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  17)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6480
    SETDIJ:  cpu time      1.2268: real time      1.2319
    TRIAL :  cpu time     22.0846: real time     22.2506
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0885: real time      0.0894
    --------------------------------------------
      LOOP:  cpu time     24.0443: real time     24.2213

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7475371E-03  (-0.8303163E-03)
 number of electron      12.0000000 magnetization       0.1074653
 augmentation part       -0.0041884 magnetization       0.0003136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -487.62373346
  -exchange      EXHF   =        26.36814172
  -V(xc)+E(xc)   XCENC  =       -66.94768538
  PAW double counting   =     82081.38808669   -82000.62217438
  entropy T*S    EENTRO =        -0.00101074
  eigenvalues    EBANDS =       -34.60428037
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.07786416 eV

  energy without entropy =      -11.07685341  energy(sigma->0) =      -11.07752724
  exchange ACFDT corr.  =        -0.01173970  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  18)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6485
    SETDIJ:  cpu time      1.2299: real time      1.2372
    TRIAL :  cpu time     21.8785: real time     22.0440
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0883: real time      0.0891
    --------------------------------------------
      LOOP:  cpu time     23.8417: real time     24.0203

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8282747E-03  (-0.9027012E-03)
 number of electron      12.0000000 magnetization       0.1182975
 augmentation part       -0.0041088 magnetization       0.0003546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -487.60786427
  -exchange      EXHF   =        26.36917812
  -V(xc)+E(xc)   XCENC  =       -66.94774736
  PAW double counting   =     82240.46456103   -82159.69870514
  entropy T*S    EENTRO =        -0.00023587
  eigenvalues    EBANDS =       -34.62260717
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.07869243 eV

  energy without entropy =      -11.07845657  energy(sigma->0) =      -11.07861381
  exchange ACFDT corr.  =        -0.01044680  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  19)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6480
    SETDIJ:  cpu time      1.2364: real time      1.2418
    TRIAL :  cpu time     21.8371: real time     22.0041
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0882: real time      0.0891
    --------------------------------------------
      LOOP:  cpu time     23.8065: real time     23.9846

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8851034E-03  (-0.9309808E-03)
 number of electron      12.0000000 magnetization       0.1287740
 augmentation part       -0.0040370 magnetization       0.0003937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -487.56911851
  -exchange      EXHF   =        26.37016799
  -V(xc)+E(xc)   XCENC  =       -66.94784223
  PAW double counting   =     82379.04797893   -82298.28215507
  entropy T*S    EENTRO =         0.00056260
  eigenvalues    EBANDS =       -34.66387589
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.07957754 eV

  energy without entropy =      -11.08014014  energy(sigma->0) =      -11.07976507
  exchange ACFDT corr.  =        -0.00968986  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  20)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6483
    SETDIJ:  cpu time      1.2365: real time      1.2417
    TRIAL :  cpu time     22.1082: real time     22.2799
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0881: real time      0.0890
    --------------------------------------------
      LOOP:  cpu time     24.0776: real time     24.2605

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8951345E-03  (-0.9091195E-03)
 number of electron      12.0000000 magnetization       0.1385091
 augmentation part       -0.0039731 magnetization       0.0004286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -487.53464288
  -exchange      EXHF   =        26.37113496
  -V(xc)+E(xc)   XCENC  =       -66.94793923
  PAW double counting   =     82496.43978285   -82415.67396589
  entropy T*S    EENTRO =         0.00132702
  eigenvalues    EBANDS =       -34.70090819
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08047267 eV

  energy without entropy =      -11.08179969  energy(sigma->0) =      -11.08091501
  exchange ACFDT corr.  =        -0.00814745  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  21)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6485
    SETDIJ:  cpu time      1.2385: real time      1.2436
    TRIAL :  cpu time     22.0720: real time     22.2421
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0888: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time     24.0444: real time     24.2254

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8558069E-03  (-0.8352016E-03)
 number of electron      12.0000000 magnetization       0.1472150
 augmentation part       -0.0039155 magnetization       0.0004581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -487.51096099
  -exchange      EXHF   =        26.37197458
  -V(xc)+E(xc)   XCENC  =       -66.94804429
  PAW double counting   =     82592.27805290   -82511.51220559
  entropy T*S    EENTRO =         0.00199628
  eigenvalues    EBANDS =       -34.72697522
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08132848 eV

  energy without entropy =      -11.08332476  energy(sigma->0) =      -11.08199390
  exchange ACFDT corr.  =        -0.00668730  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  22)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6485
    SETDIJ:  cpu time      1.2366: real time      1.2416
    TRIAL :  cpu time     22.1379: real time     22.3047
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0888: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     24.1084: real time     24.2860

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7719211E-03  (-0.7281869E-03)
 number of electron      12.0000000 magnetization       0.1547858
 augmentation part       -0.0038631 magnetization       0.0004815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -487.48775616
  -exchange      EXHF   =        26.37252044
  -V(xc)+E(xc)   XCENC  =       -66.94818377
  PAW double counting   =     82667.35384939   -82586.58792819
  entropy T*S    EENTRO =         0.00252870
  eigenvalues    EBANDS =       -34.75210151
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08210040 eV

  energy without entropy =      -11.08462910  energy(sigma->0) =      -11.08294330
  exchange ACFDT corr.  =        -0.00540451  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  23)  ---------------------------------------


    POTLOK:  cpu time      0.6477: real time      0.6546
    SETDIJ:  cpu time      1.2361: real time      1.2412
    TRIAL :  cpu time     22.1549: real time     22.3212
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0891: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     24.1292: real time     24.3084

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6668237E-03  (-0.6168305E-03)
 number of electron      12.0000000 magnetization       0.1613190
 augmentation part       -0.0038156 magnetization       0.0004988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -487.45522135
  -exchange      EXHF   =        26.37265917
  -V(xc)+E(xc)   XCENC  =       -66.94837478
  PAW double counting   =     82722.35455474   -82641.58857446
  entropy T*S    EENTRO =         0.00291932
  eigenvalues    EBANDS =       -34.78584237
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08276722 eV

  energy without entropy =      -11.08568654  energy(sigma->0) =      -11.08374033
  exchange ACFDT corr.  =        -0.00435266  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  24)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6486
    SETDIJ:  cpu time      1.2374: real time      1.2426
    TRIAL :  cpu time     21.8156: real time     21.9805
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0882: real time      0.0891
    --------------------------------------------
      LOOP:  cpu time     23.7865: real time     23.9623

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5674077E-03  (-0.5251905E-03)
 number of electron      12.0000000 magnetization       0.1670494
 augmentation part       -0.0037730 magnetization       0.0005104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -487.41348622
  -exchange      EXHF   =        26.37240191
  -V(xc)+E(xc)   XCENC  =       -66.94861889
  PAW double counting   =     82758.71285256   -82677.94677042
  entropy T*S    EENTRO =         0.00319903
  eigenvalues    EBANDS =       -34.82813601
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08333463 eV

  energy without entropy =      -11.08653366  energy(sigma->0) =      -11.08440097
  exchange ACFDT corr.  =        -0.00352487  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  25)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6478
    SETDIJ:  cpu time      1.2359: real time      1.2409
    TRIAL :  cpu time     22.1074: real time     22.2762
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0888: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time     24.0762: real time     24.2561

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4906963E-03  (-0.4604492E-03)
 number of electron      12.0000000 magnetization       0.1722361
 augmentation part       -0.0037351 magnetization       0.0005174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -487.36935026
  -exchange      EXHF   =        26.37187288
  -V(xc)+E(xc)   XCENC  =       -66.94889403
  PAW double counting   =     82778.90511983   -82698.13891441
  entropy T*S    EENTRO =         0.00341686
  eigenvalues    EBANDS =       -34.87236146
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08382533 eV

  energy without entropy =      -11.08724219  energy(sigma->0) =      -11.08496428
  exchange ACFDT corr.  =        -0.00286589  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  26)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6488
    SETDIJ:  cpu time      1.2360: real time      1.2410
    TRIAL :  cpu time     22.0990: real time     22.2680
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0884: real time      0.0893
    --------------------------------------------
      LOOP:  cpu time     24.0687: real time     24.2485

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4373627E-03  (-0.4152333E-03)
 number of electron      12.0000000 magnetization       0.1770729
 augmentation part       -0.0037019 magnetization       0.0005208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -487.32936807
  -exchange      EXHF   =        26.37123613
  -V(xc)+E(xc)   XCENC  =       -66.94917083
  PAW double counting   =     82786.77417334   -82706.00785736
  entropy T*S    EENTRO =         0.00361867
  eigenvalues    EBANDS =       -34.91219587
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08426269 eV

  energy without entropy =      -11.08788136  energy(sigma->0) =      -11.08546891
  exchange ACFDT corr.  =        -0.00230535  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  27)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6486
    SETDIJ:  cpu time      1.2360: real time      1.2410
    TRIAL :  cpu time     22.1275: real time     22.2970
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0886: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     24.0970: real time     24.2774

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3977752E-03  (-0.3778195E-03)
 number of electron      12.0000000 magnetization       0.1816570
 augmentation part       -0.0036729 magnetization       0.0005216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -487.29587059
  -exchange      EXHF   =        26.37062570
  -V(xc)+E(xc)   XCENC  =       -66.94942420
  PAW double counting   =     82785.88191812   -82705.11546892
  entropy T*S    EENTRO =         0.00383394
  eigenvalues    EBANDS =       -34.94556236
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08466046 eV

  energy without entropy =      -11.08849440  energy(sigma->0) =      -11.08593844
  exchange ACFDT corr.  =        -0.00178739  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  28)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6484
    SETDIJ:  cpu time      1.2381: real time      1.2431
    TRIAL :  cpu time     21.8456: real time     22.0098
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0886: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     23.8174: real time     23.9922

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3616490E-03  (-0.3400559E-03)
 number of electron      12.0000000 magnetization       0.1860060
 augmentation part       -0.0036478 magnetization       0.0005205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -487.26833679
  -exchange      EXHF   =        26.37012180
  -V(xc)+E(xc)   XCENC  =       -66.94964178
  PAW double counting   =     82779.47889686   -82698.71231532
  entropy T*S    EENTRO =         0.00407353
  eigenvalues    EBANDS =       -34.97308393
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08502211 eV

  energy without entropy =      -11.08909564  energy(sigma->0) =      -11.08637996
  exchange ACFDT corr.  =        -0.00128301  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  29)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6484
    SETDIJ:  cpu time      1.2270: real time      1.2323
    TRIAL :  cpu time     21.8350: real time     21.9991
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0884: real time      0.0894
    --------------------------------------------
      LOOP:  cpu time     23.7954: real time     23.9706

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3231681E-03  (-0.2988265E-03)
 number of electron      12.0000000 magnetization       0.1900926
 augmentation part       -0.0036263 magnetization       0.0005180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -487.24587891
  -exchange      EXHF   =        26.36975920
  -V(xc)+E(xc)   XCENC  =       -66.94981940
  PAW double counting   =     82770.52133759   -82689.75466819
  entropy T*S    EENTRO =         0.00433427
  eigenvalues    EBANDS =       -34.99565221
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08534528 eV

  energy without entropy =      -11.08967955  energy(sigma->0) =      -11.08679004
  exchange ACFDT corr.  =        -0.00078722  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  30)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6488
    SETDIJ:  cpu time      1.2298: real time      1.2349
    TRIAL :  cpu time     22.1093: real time     22.2796
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0886: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     24.0729: real time     24.2543

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2809925E-03  (-0.2546122E-03)
 number of electron      12.0000000 magnetization       0.1938759
 augmentation part       -0.0036082 magnetization       0.0005144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -487.22836464
  -exchange      EXHF   =        26.36954695
  -V(xc)+E(xc)   XCENC  =       -66.94995583
  PAW double counting   =     82761.16904880   -82680.40230585
  entropy T*S    EENTRO =         0.00460530
  eigenvalues    EBANDS =       -35.01343309
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08562627 eV

  energy without entropy =      -11.09023157  energy(sigma->0) =      -11.08716137
  exchange ACFDT corr.  =        -0.00030973  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  31)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6485
    SETDIJ:  cpu time      1.2371: real time      1.2424
    TRIAL :  cpu time     22.0555: real time     22.2226
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0884: real time      0.0893
    --------------------------------------------
      LOOP:  cpu time     24.0263: real time     24.2043

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2365718E-03  (-0.2098452E-03)
 number of electron      12.0000000 magnetization       0.1973220
 augmentation part       -0.0035930 magnetization       0.0005101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -487.21596957
  -exchange      EXHF   =        26.36947888
  -V(xc)+E(xc)   XCENC  =       -66.95004947
  PAW double counting   =     82752.94682158   -82672.18000904
  entropy T*S    EENTRO =         0.00487353
  eigenvalues    EBANDS =       -35.02624363
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08586285 eV

  energy without entropy =      -11.09073637  energy(sigma->0) =      -11.08748736
  exchange ACFDT corr.  =         0.00013437  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  32)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6485
    SETDIJ:  cpu time      1.2370: real time      1.2421
    TRIAL :  cpu time     22.0174: real time     22.1849
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0888: real time      0.0896
    --------------------------------------------
      LOOP:  cpu time     23.9883: real time     24.1666

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1926988E-03  (-0.1675117E-03)
 number of electron      12.0000000 magnetization       0.2004149
 augmentation part       -0.0035805 magnetization       0.0005051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -487.20864117
  -exchange      EXHF   =        26.36953907
  -V(xc)+E(xc)   XCENC  =       -66.95010283
  PAW double counting   =     82747.05224545   -82666.28537278
  entropy T*S    EENTRO =         0.00512738
  eigenvalues    EBANDS =       -35.03409991
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08605554 eV

  energy without entropy =      -11.09118293  energy(sigma->0) =      -11.08776467
  exchange ACFDT corr.  =         0.00053127  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  33)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6481
    SETDIJ:  cpu time      1.2292: real time      1.2341
    TRIAL :  cpu time     21.8626: real time     22.0270
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0885: real time      0.0893
    --------------------------------------------
      LOOP:  cpu time     23.8250: real time     24.0000

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1522819E-03  (-0.1302391E-03)
 number of electron      12.0000000 magnetization       0.2031591
 augmentation part       -0.0035702 magnetization       0.0004997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -487.20580676
  -exchange      EXHF   =        26.36970492
  -V(xc)+E(xc)   XCENC  =       -66.95011994
  PAW double counting   =     82744.07408741   -82663.30718380
  entropy T*S    EENTRO =         0.00535894
  eigenvalues    EBANDS =       -35.03752015
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08620783 eV

  energy without entropy =      -11.09156677  energy(sigma->0) =      -11.08799414
  exchange ACFDT corr.  =         0.00087221  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  34)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6476
    SETDIJ:  cpu time      1.2376: real time      1.2428
    TRIAL :  cpu time     21.9965: real time     22.1641
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0879: real time      0.0888
    --------------------------------------------
      LOOP:  cpu time     23.9664: real time     24.1448

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1176239E-03  (-0.9972802E-04)
 number of electron      12.0000000 magnetization       0.2055773
 augmentation part       -0.0035620 magnetization       0.0004939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -487.20642621
  -exchange      EXHF   =        26.36995006
  -V(xc)+E(xc)   XCENC  =       -66.95010820
  PAW double counting   =     82744.04939809   -82663.28246731
  entropy T*S    EENTRO =         0.00556467
  eigenvalues    EBANDS =       -35.03753393
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08632545 eV

  energy without entropy =      -11.09189012  energy(sigma->0) =      -11.08818034
  exchange ACFDT corr.  =         0.00115493  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  35)  ---------------------------------------


    POTLOK:  cpu time      0.6441: real time      0.6488
    SETDIJ:  cpu time      1.2265: real time      1.2314
    TRIAL :  cpu time     22.1192: real time     22.2882
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0887: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     24.0799: real time     24.2595

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8996893E-04  (-0.7645613E-04)
 number of electron      12.0000000 magnetization       0.2077047
 augmentation part       -0.0035555 magnetization       0.0004878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -487.20931151
  -exchange      EXHF   =        26.37024799
  -V(xc)+E(xc)   XCENC  =       -66.95007538
  PAW double counting   =     82746.70212492   -82665.93518028
  entropy T*S    EENTRO =         0.00574488
  eigenvalues    EBANDS =       -35.03528894
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08641542 eV

  energy without entropy =      -11.09216030  energy(sigma->0) =      -11.08833038
  exchange ACFDT corr.  =         0.00138308  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  36)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6483
    SETDIJ:  cpu time      1.2383: real time      1.2436
    TRIAL :  cpu time     22.0236: real time     22.1896
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0889: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time     23.9957: real time     24.1726

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6936923E-04  (-0.5978849E-04)
 number of electron      12.0000000 magnetization       0.2095828
 augmentation part       -0.0035504 magnetization       0.0004815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -487.21344691
  -exchange      EXHF   =        26.37057509
  -V(xc)+E(xc)   XCENC  =       -66.95002931
  PAW double counting   =     82751.48581168   -82670.71887184
  entropy T*S    EENTRO =         0.00590257
  eigenvalues    EBANDS =       -35.03177150
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08648479 eV

  energy without entropy =      -11.09238736  energy(sigma->0) =      -11.08845231
  exchange ACFDT corr.  =         0.00156446  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  37)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6484
    SETDIJ:  cpu time      1.2267: real time      1.2315
    TRIAL :  cpu time     22.0846: real time     22.2533
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0882: real time      0.0892
    --------------------------------------------
      LOOP:  cpu time     24.0447: real time     24.2239

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5489674E-04  (-0.4840381E-04)
 number of electron      12.0000000 magnetization       0.2112528
 augmentation part       -0.0035463 magnetization       0.0004749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -487.21810381
  -exchange      EXHF   =        26.37091221
  -V(xc)+E(xc)   XCENC  =       -66.94997698
  PAW double counting   =     82757.75637400   -82676.98944826
  entropy T*S    EENTRO =         0.00604196
  eigenvalues    EBANDS =       -35.02770251
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08653969 eV

  energy without entropy =      -11.09258165  energy(sigma->0) =      -11.08855367
  exchange ACFDT corr.  =         0.00170880  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  38)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6488
    SETDIJ:  cpu time      1.2376: real time      1.2427
    TRIAL :  cpu time     22.0440: real time     22.2102
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0884: real time      0.0893
    --------------------------------------------
      LOOP:  cpu time     24.0157: real time     24.1925

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4511760E-04  (-0.4077277E-04)
 number of electron      12.0000000 magnetization       0.2127518
 augmentation part       -0.0035429 magnetization       0.0004682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -487.22276003
  -exchange      EXHF   =        26.37124442
  -V(xc)+E(xc)   XCENC  =       -66.94992332
  PAW double counting   =     82764.96530436   -82684.19838731
  entropy T*S    EENTRO =         0.00616737
  eigenvalues    EBANDS =       -35.02360801
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08658480 eV

  energy without entropy =      -11.09275218  energy(sigma->0) =      -11.08864059
  exchange ACFDT corr.  =         0.00182570  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  39)  ---------------------------------------


    POTLOK:  cpu time      0.6442: real time      0.6489
    SETDIJ:  cpu time      1.2316: real time      1.2366
    TRIAL :  cpu time     21.8921: real time     22.0573
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0885: real time      0.0893
    --------------------------------------------
      LOOP:  cpu time     23.8577: real time     24.0336

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3855527E-04  (-0.3556831E-04)
 number of electron      12.0000000 magnetization       0.2141101
 augmentation part       -0.0035400 magnetization       0.0004615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -487.22708329
  -exchange      EXHF   =        26.37156146
  -V(xc)+E(xc)   XCENC  =       -66.94987144
  PAW double counting   =     82772.72086033   -82691.95395854
  entropy T*S    EENTRO =         0.00628243
  eigenvalues    EBANDS =       -35.01980237
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08662336 eV

  energy without entropy =      -11.09290579  energy(sigma->0) =      -11.08871750
  exchange ACFDT corr.  =         0.00192338  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  40)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6487
    SETDIJ:  cpu time      1.2269: real time      1.2318
    TRIAL :  cpu time     21.9708: real time     22.1388
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0882: real time      0.0891
    --------------------------------------------
      LOOP:  cpu time     23.9311: real time     24.1097

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3400102E-04  (-0.3176849E-04)
 number of electron      12.0000000 magnetization       0.2153508
 augmentation part       -0.0035373 magnetization       0.0004548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -487.23087835
  -exchange      EXHF   =        26.37185734
  -V(xc)+E(xc)   XCENC  =       -66.94982389
  PAW double counting   =     82780.75072278   -82699.98383739
  entropy T*S    EENTRO =         0.00638980
  eigenvalues    EBANDS =       -35.01648338
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08665736 eV

  energy without entropy =      -11.09304716  energy(sigma->0) =      -11.08878729
  exchange ACFDT corr.  =         0.00200806  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  41)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6485
    SETDIJ:  cpu time      1.2399: real time      1.2449
    TRIAL :  cpu time     22.1152: real time     22.2840
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0887: real time      0.0896
    --------------------------------------------
      LOOP:  cpu time     24.0890: real time     24.2684

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3057549E-04  (-0.2873184E-04)
 number of electron      12.0000000 magnetization       0.2164906
 augmentation part       -0.0035348 magnetization       0.0004482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -487.23407888
  -exchange      EXHF   =        26.37212942
  -V(xc)+E(xc)   XCENC  =       -66.94978148
  PAW double counting   =     82788.85393042   -82708.08705644
  entropy T*S    EENTRO =         0.00649124
  eigenvalues    EBANDS =       -35.01372389
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08668794 eV

  energy without entropy =      -11.09317917  energy(sigma->0) =      -11.08885168
  exchange ACFDT corr.  =         0.00208406  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  42)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6484
    SETDIJ:  cpu time      1.2317: real time      1.2367
    TRIAL :  cpu time     21.8869: real time     22.0544
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0882: real time      0.0891
    --------------------------------------------
      LOOP:  cpu time     23.8519: real time     24.0301

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2775194E-04  (-0.2609050E-04)
 number of electron      12.0000000 magnetization       0.2175411
 augmentation part       -0.0035322 magnetization       0.0004418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -487.23674054
  -exchange      EXHF   =        26.37237775
  -V(xc)+E(xc)   XCENC  =       -66.94974386
  PAW double counting   =     82796.93487207   -82716.16800945
  entropy T*S    EENTRO =         0.00658777
  eigenvalues    EBANDS =       -35.01146602
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08671569 eV

  energy without entropy =      -11.09330346  energy(sigma->0) =      -11.08891161
  exchange ACFDT corr.  =         0.00215410  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  43)  ---------------------------------------


    POTLOK:  cpu time      0.6442: real time      0.6490
    SETDIJ:  cpu time      1.2265: real time      1.2315
    TRIAL :  cpu time     21.9397: real time     22.1064
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0885: real time      0.0893
    --------------------------------------------
      LOOP:  cpu time     23.9002: real time     24.0776

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2523715E-04  (-0.2364658E-04)
 number of electron      12.0000000 magnetization       0.2185101
 augmentation part       -0.0035295 magnetization       0.0004357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -487.23897061
  -exchange      EXHF   =        26.37260389
  -V(xc)+E(xc)   XCENC  =       -66.94971097
  PAW double counting   =     82804.96021177   -82724.19335794
  entropy T*S    EENTRO =         0.00667993
  eigenvalues    EBANDS =       -35.00960794
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08674092 eV

  energy without entropy =      -11.09342085  energy(sigma->0) =      -11.08896757
  exchange ACFDT corr.  =         0.00221975  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  44)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6486
    SETDIJ:  cpu time      1.2366: real time      1.2417
    TRIAL :  cpu time     22.1233: real time     22.2922
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0885: real time      0.0894
    --------------------------------------------
      LOOP:  cpu time     24.0938: real time     24.2734

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2287814E-04  (-0.2134661E-04)
 number of electron      12.0000000 magnetization       0.2194028
 augmentation part       -0.0035268 magnetization       0.0004298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -487.24086118
  -exchange      EXHF   =        26.37280983
  -V(xc)+E(xc)   XCENC  =       -66.94968242
  PAW double counting   =     82812.89069882   -82732.12385740
  entropy T*S    EENTRO =         0.00676792
  eigenvalues    EBANDS =       -35.00805450
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08676380 eV

  energy without entropy =      -11.09353172  energy(sigma->0) =      -11.08901978
  exchange ACFDT corr.  =         0.00228186  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  45)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6479
    SETDIJ:  cpu time      1.2367: real time      1.2416
    TRIAL :  cpu time     21.9568: real time     22.1252
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0901: real time      0.0909
    --------------------------------------------
      LOOP:  cpu time     23.9282: real time     24.1071

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2064685E-04  (-0.1917460E-04)
 number of electron      12.0000000 magnetization       0.2202229
 augmentation part       -0.0035241 magnetization       0.0004242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -487.24248679
  -exchange      EXHF   =        26.37299786
  -V(xc)+E(xc)   XCENC  =       -66.94965717
  PAW double counting   =     82820.65939195   -82739.89255466
  entropy T*S    EENTRO =         0.00685178
  eigenvalues    EBANDS =       -35.00674667
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08678445 eV

  energy without entropy =      -11.09363622  energy(sigma->0) =      -11.08906837
  exchange ACFDT corr.  =         0.00234080  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  46)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6485
    SETDIJ:  cpu time      1.2381: real time      1.2431
    TRIAL :  cpu time     21.9529: real time     22.1205
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0883: real time      0.0892
    --------------------------------------------
      LOOP:  cpu time     23.9247: real time     24.1030

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1853262E-04  (-0.1714194E-04)
 number of electron      12.0000000 magnetization       0.2209734
 augmentation part       -0.0035214 magnetization       0.0004189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -487.24390594
  -exchange      EXHF   =        26.37317011
  -V(xc)+E(xc)   XCENC  =       -66.94963499
  PAW double counting   =     82828.28736224   -82747.52052926
  entropy T*S    EENTRO =         0.00693143
  eigenvalues    EBANDS =       -35.00562002
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08680298 eV

  energy without entropy =      -11.09373441  energy(sigma->0) =      -11.08911346
  exchange ACFDT corr.  =         0.00239668  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  47)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6480
    SETDIJ:  cpu time      1.2368: real time      1.2419
    TRIAL :  cpu time     21.8885: real time     22.0555
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0884: real time      0.0893
    --------------------------------------------
      LOOP:  cpu time     23.8581: real time     24.0360

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1655647E-04  (-0.1526505E-04)
 number of electron      12.0000000 magnetization       0.2216572
 augmentation part       -0.0035187 magnetization       0.0004137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -487.24516394
  -exchange      EXHF   =        26.37332852
  -V(xc)+E(xc)   XCENC  =       -66.94961489
  PAW double counting   =     82835.79020954   -82755.02338674
  entropy T*S    EENTRO =         0.00700679
  eigenvalues    EBANDS =       -35.00462658
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08681954 eV

  energy without entropy =      -11.09382633  energy(sigma->0) =      -11.08915513
  exchange ACFDT corr.  =         0.00244951  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  48)  ---------------------------------------


    POTLOK:  cpu time      0.6442: real time      0.6492
    SETDIJ:  cpu time      1.2300: real time      1.2350
    TRIAL :  cpu time     21.8858: real time     22.0506
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0885: real time      0.0894
    --------------------------------------------
      LOOP:  cpu time     23.8498: real time     24.0254

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1473280E-04  (-0.1352880E-04)
 number of electron      12.0000000 magnetization       0.2222771
 augmentation part       -0.0035159 magnetization       0.0004089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -487.24630583
  -exchange      EXHF   =        26.37347464
  -V(xc)+E(xc)   XCENC  =       -66.94959684
  PAW double counting   =     82843.16968660   -82762.40287219
  entropy T*S    EENTRO =         0.00707777
  eigenvalues    EBANDS =       -35.00373054
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08683427 eV

  energy without entropy =      -11.09391204  energy(sigma->0) =      -11.08919353
  exchange ACFDT corr.  =         0.00249922  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  49)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6486
    SETDIJ:  cpu time      1.2310: real time      1.2359
    TRIAL :  cpu time     22.0911: real time     22.2594
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0884: real time      0.0893
    --------------------------------------------
      LOOP:  cpu time     24.0557: real time     24.2347

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1304763E-04  (-0.1193159E-04)
 number of electron      12.0000000 magnetization       0.2228361
 augmentation part       -0.0035133 magnetization       0.0004042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -487.24736199
  -exchange      EXHF   =        26.37360963
  -V(xc)+E(xc)   XCENC  =       -66.94958063
  PAW double counting   =     82850.40648452   -82769.63968383
  entropy T*S    EENTRO =         0.00714430
  eigenvalues    EBANDS =       -35.00289589
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08684732 eV

  energy without entropy =      -11.09399162  energy(sigma->0) =      -11.08922875
  exchange ACFDT corr.  =         0.00254577  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  50)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6477
    SETDIJ:  cpu time      1.2390: real time      1.2441
    TRIAL :  cpu time     22.1206: real time     22.2892
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0885: real time      0.0894
    --------------------------------------------
      LOOP:  cpu time     24.0925: real time     24.2719

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1150060E-04  (-0.1048141E-04)
 number of electron      12.0000000 magnetization       0.2233377
 augmentation part       -0.0035107 magnetization       0.0003998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -487.24834638
  -exchange      EXHF   =        26.37373434
  -V(xc)+E(xc)   XCENC  =       -66.94956578
  PAW double counting   =     82857.45051467   -82776.68372356
  entropy T*S    EENTRO =         0.00720637
  eigenvalues    EBANDS =       -35.00211953
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08685882 eV

  energy without entropy =      -11.09406519  energy(sigma->0) =      -11.08926094
  exchange ACFDT corr.  =         0.00258911  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  51)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6479
    SETDIJ:  cpu time      1.2373: real time      1.2423
    TRIAL :  cpu time     22.0990: real time     22.2665
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0887: real time      0.0896
    --------------------------------------------
      LOOP:  cpu time     24.0695: real time     24.2477

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1009881E-04  (-0.9182380E-05)
 number of electron      12.0000000 magnetization       0.2237856
 augmentation part       -0.0035082 magnetization       0.0003956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -487.24926612
  -exchange      EXHF   =        26.37384945
  -V(xc)+E(xc)   XCENC  =       -66.94955225
  PAW double counting   =     82864.30620256   -82783.53941954
  entropy T*S    EENTRO =         0.00726398
  eigenvalues    EBANDS =       -35.00139250
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08686892 eV

  energy without entropy =      -11.09413290  energy(sigma->0) =      -11.08929025
  exchange ACFDT corr.  =         0.00262927  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  52)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6487
    SETDIJ:  cpu time      1.2369: real time      1.2419
    TRIAL :  cpu time     22.1393: real time     22.3079
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.6843: real time     21.8398
    CHARGE:  cpu time      0.0880: real time      0.0889
    --------------------------------------------
      LOOP:  cpu time     45.7938: real time     46.1287

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8843970E-05  (-0.8031726E-05)
 number of electron      12.0000000 magnetization       0.2241838
 augmentation part       -0.0035058 magnetization       0.0003916

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       256.05606996
  -Hartree energ DENC   =      -487.25012847
  -exchange      EXHF   =        26.37405342
  -V(xc)+E(xc)   XCENC  =       -66.94954046
  PAW double counting   =     82871.00302249   -82790.23624706
  entropy T*S    EENTRO =         0.00731721
  eigenvalues    EBANDS =       -35.00070697
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08687776 eV

  energy without entropy =      -11.09419497  energy(sigma->0) =      -11.08931683
  exchange ACFDT corr.  =         0.00266626  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.5178


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5662       2 -70.3280       3 -70.3485       4 -70.6206
 
 
 
 E-fermi :   2.5871     XC(G=0):  -4.8033     alpha+bet : -8.1680

 Fermi energy:         2.5870718611

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2930      1.00000
      2     -10.1125      1.00000
      3      -8.1047      1.00000
      4      -5.4899      1.00000
      5      -2.1166      1.00000
      6       1.4346      1.00000
      7       4.4312     -0.00000
      8       6.4773     -0.00000
      9       6.6053     -0.00000
     10      10.7096      0.00000
     11      10.8310      0.00000
     12      15.6384      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4567      1.00000
      2      -9.2724      1.00000
      3      -7.2519      1.00000
      4      -4.6243      1.00000
      5      -1.2555      1.00000
      6       2.2998      1.03045
      7       5.1427     -0.00000
      8       7.1526     -0.00000
      9       7.2657     -0.00000
     10       9.1684      0.00000
     11       9.9975      0.00000
     12      11.4385      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4567      1.00000
      2      -9.2724      1.00000
      3      -7.2519      1.00000
      4      -4.6243      1.00000
      5      -1.2555      1.00000
      6       2.2998      1.03045
      7       5.1427     -0.00000
      8       7.1526     -0.00000
      9       7.2657     -0.00000
     10       9.1684      0.00000
     11       9.9975      0.00000
     12      11.4384      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4567      1.00000
      2      -9.2724      1.00000
      3      -7.2519      1.00000
      4      -4.6243      1.00000
      5      -1.2555      1.00000
      6       2.2998      1.03045
      7       5.1427     -0.00000
      8       7.1526     -0.00000
      9       7.2657     -0.00000
     10       9.1684      0.00000
     11       9.9975      0.00000
     12      11.4385      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.9451      1.00000
      2      -6.7471      1.00000
      3      -4.6910      1.00000
      4      -2.0709      1.00000
      5       1.1460      1.00000
      6       2.1662      1.00566
      7       3.3905     -0.00000
      8       4.9134     -0.00000
      9       5.3399     -0.00000
     10       7.3346     -0.00000
     11       7.6906     -0.00000
     12      10.4917      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9451      1.00000
      2      -6.7471      1.00000
      3      -4.6910      1.00000
      4      -2.0709      1.00000
      5       1.1460      1.00000
      6       2.1662      1.00566
      7       3.3905     -0.00000
      8       4.9134     -0.00000
      9       5.3399     -0.00000
     10       7.3346     -0.00000
     11       7.6906     -0.00000
     12      10.4599      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9451      1.00000
      2      -6.7471      1.00000
      3      -4.6910      1.00000
      4      -2.0709      1.00000
      5       1.1460      1.00000
      6       2.1662      1.00566
      7       3.3905     -0.00000
      8       4.9134     -0.00000
      9       5.3399     -0.00000
     10       7.3346     -0.00000
     11       7.6906     -0.00000
     12      10.4985      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7650      1.00000
      2      -3.7434      1.00000
      3      -2.5704      1.00000
      4      -2.5468      1.00000
      5      -0.7955      1.00000
      6       0.0636      1.00000
      7       2.1947      1.00903
      8       2.4281      0.97747
      9       5.1924     -0.00000
     10       5.5755     -0.00000
     11       8.1967      0.00000
     12       8.8360      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7650      1.00000
      2      -3.7434      1.00000
      3      -2.5704      1.00000
      4      -2.5468      1.00000
      5      -0.7955      1.00000
      6       0.0636      1.00000
      7       2.1947      1.00904
      8       2.4281      0.97753
      9       5.1924     -0.00000
     10       5.5755     -0.00000
     11       8.1967      0.00000
     12       8.8359      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7650      1.00000
      2      -3.7434      1.00000
      3      -2.5704      1.00000
      4      -2.5468      1.00000
      5      -0.7955      1.00000
      6       0.0636      1.00000
      7       2.1946      1.00903
      8       2.4281      0.97748
      9       5.1924     -0.00000
     10       5.5755     -0.00000
     11       8.1967      0.00000
     12       8.8359      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7820      1.00000
      2      -7.5898      1.00000
      3      -5.5430      1.00000
      4      -2.9048      1.00000
      5       0.4441      1.00000
      6       3.8325     -0.00000
      7       5.7729     -0.00000
      8       6.2395     -0.00000
      9       6.8504     -0.00000
     10       7.1216     -0.00000
     11       7.2366     -0.00000
     12       8.6997      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7820      1.00000
      2      -7.5898      1.00000
      3      -5.5430      1.00000
      4      -2.9048      1.00000
      5       0.4441      1.00000
      6       3.8325     -0.00000
      7       5.7729     -0.00000
      8       6.2395     -0.00000
      9       6.8504     -0.00000
     10       7.1216     -0.00000
     11       7.2366     -0.00000
     12       8.6996      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7820      1.00000
      2      -7.5898      1.00000
      3      -5.5430      1.00000
      4      -2.9048      1.00000
      5       0.4441      1.00000
      6       3.8325     -0.00000
      7       5.7729     -0.00000
      8       6.2395     -0.00000
      9       6.8504     -0.00000
     10       7.1216     -0.00000
     11       7.2366     -0.00000
     12       8.6996      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.4194      1.00000
      2      -4.2177      1.00000
      3      -2.1572      1.00000
      4      -0.4841      1.00000
      5       0.2771      1.00000
      6       1.1749      1.00000
      7       2.9624     -0.01172
      8       3.7589     -0.00000
      9       4.5026     -0.00000
     10       5.3090     -0.00000
     11       6.0496     -0.00000
     12       7.4794     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4194      1.00000
      2      -4.2177      1.00000
      3      -2.1572      1.00000
      4      -0.4841      1.00000
      5       0.2771      1.00000
      6       1.1749      1.00000
      7       2.9624     -0.01172
      8       3.7589     -0.00000
      9       4.5026     -0.00000
     10       5.3090     -0.00000
     11       6.0496     -0.00000
     12       7.4784     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.4194      1.00000
      2      -4.2177      1.00000
      3      -2.1572      1.00000
      4      -0.4841      1.00000
      5       0.2771      1.00000
      6       1.1749      1.00000
      7       2.9624     -0.01172
      8       3.7589     -0.00000
      9       4.5026     -0.00000
     10       5.3090     -0.00000
     11       6.0496     -0.00000
     12       7.4741     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.4194      1.00000
      2      -4.2177      1.00000
      3      -2.1572      1.00000
      4      -0.4841      1.00000
      5       0.2771      1.00000
      6       1.1749      1.00000
      7       2.9624     -0.01172
      8       3.7589     -0.00000
      9       4.5026     -0.00000
     10       5.3090     -0.00000
     11       6.0496     -0.00000
     12       7.4871     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4194      1.00000
      2      -4.2177      1.00000
      3      -2.1572      1.00000
      4      -0.4841      1.00000
      5       0.2771      1.00000
      6       1.1749      1.00000
      7       2.9624     -0.01172
      8       3.7589     -0.00000
      9       4.5026     -0.00000
     10       5.3090     -0.00000
     11       6.0496     -0.00000
     12       7.4759     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.4194      1.00000
      2      -4.2177      1.00000
      3      -2.1572      1.00000
      4      -0.4841      1.00000
      5       0.2771      1.00000
      6       1.1749      1.00000
      7       2.9624     -0.01172
      8       3.7589     -0.00000
      9       4.5026     -0.00000
     10       5.3090     -0.00000
     11       6.0496     -0.00000
     12       7.4781     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.2374      1.00000
      2      -1.1866      1.00000
      3      -1.1803      1.00000
      4      -0.1527      1.00000
      5      -0.1116      1.00000
      6      -0.0484      1.00000
      7       1.6651      1.00000
      8       1.6934      1.00000
      9       3.1620     -0.00019
     10       4.7651     -0.00000
     11       5.0030     -0.00000
     12       5.0396     -0.00000
 Fermi energy:         2.5870718611

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2031      1.00000
      2     -10.0089      1.00000
      3      -7.9774      1.00000
      4      -5.2715      1.00000
      5      -1.8835      1.00000
      6       2.1192      1.00222
      7       4.5409     -0.00000
      8       6.5438     -0.00000
      9       6.7450     -0.00000
     10      10.8120      0.00000
     11      10.9093      0.00000
     12      15.6786      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3698      1.00000
      2      -9.1736      1.00000
      3      -7.1347      1.00000
      4      -4.4236      1.00000
      5      -1.0561      1.00000
      6       2.8840     -0.02869
      7       5.2316     -0.00000
      8       7.2051     -0.00000
      9       7.3836     -0.00000
     10       9.2177      0.00000
     11      10.0483      0.00000
     12      11.4998      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3698      1.00000
      2      -9.1736      1.00000
      3      -7.1347      1.00000
      4      -4.4236      1.00000
      5      -1.0561      1.00000
      6       2.8840     -0.02869
      7       5.2316     -0.00000
      8       7.2051     -0.00000
      9       7.3836     -0.00000
     10       9.2177      0.00000
     11      10.0483      0.00000
     12      11.4998      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3698      1.00000
      2      -9.1736      1.00000
      3      -7.1347      1.00000
      4      -4.4236      1.00000
      5      -1.0561      1.00000
      6       2.8840     -0.02869
      7       5.2316     -0.00000
      8       7.2051     -0.00000
      9       7.3836     -0.00000
     10       9.2177      0.00000
     11      10.0483      0.00000
     12      11.4998      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8659      1.00000
      2      -6.6595      1.00000
      3      -4.5948      1.00000
      4      -1.9054      1.00000
      5       1.2473      1.00000
      6       2.2653      1.02225
      7       3.4592     -0.00000
      8       5.2188     -0.00000
      9       5.4128     -0.00000
     10       7.3709     -0.00000
     11       7.7883     -0.00000
     12      10.5416      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8659      1.00000
      2      -6.6595      1.00000
      3      -4.5948      1.00000
      4      -1.9054      1.00000
      5       1.2473      1.00000
      6       2.2653      1.02225
      7       3.4592     -0.00000
      8       5.2188     -0.00000
      9       5.4128     -0.00000
     10       7.3709     -0.00000
     11       7.7883     -0.00000
     12      10.4954      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8659      1.00000
      2      -6.6595      1.00000
      3      -4.5949      1.00000
      4      -1.9054      1.00000
      5       1.2473      1.00000
      6       2.2653      1.02225
      7       3.4592     -0.00000
      8       5.2188     -0.00000
      9       5.4128     -0.00000
     10       7.3709     -0.00000
     11       7.7883     -0.00000
     12      10.5352      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7052      1.00000
      2      -3.6656      1.00000
      3      -2.5030      1.00000
      4      -2.4631      1.00000
      5      -0.7235      1.00000
      6       0.1348      1.00000
      7       2.2912      1.02824
      8       2.6366      0.32204
      9       5.2794     -0.00000
     10       5.6679     -0.00000
     11       8.3819      0.00000
     12       9.5918      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7052      1.00000
      2      -3.6656      1.00000
      3      -2.5030      1.00000
      4      -2.4631      1.00000
      5      -0.7235      1.00000
      6       0.1348      1.00000
      7       2.2912      1.02823
      8       2.6366      0.32190
      9       5.2794     -0.00000
     10       5.6680     -0.00000
     11       8.3819      0.00000
     12       9.4733      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7052      1.00000
      2      -3.6656      1.00000
      3      -2.5030      1.00000
      4      -2.4631      1.00000
      5      -0.7236      1.00000
      6       0.1348      1.00000
      7       2.2912      1.02824
      8       2.6366      0.32231
      9       5.2794     -0.00000
     10       5.6679     -0.00000
     11       8.3820      0.00000
     12       9.0202      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7006      1.00000
      2      -7.4994      1.00000
      3      -5.4422      1.00000
      4      -2.7335      1.00000
      5       0.5858      1.00000
      6       4.2228     -0.00000
      7       5.8416     -0.00000
      8       6.2983     -0.00000
      9       6.8850     -0.00000
     10       7.1715     -0.00000
     11       7.2972     -0.00000
     12       8.7353      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7006      1.00000
      2      -7.4994      1.00000
      3      -5.4422      1.00000
      4      -2.7335      1.00000
      5       0.5858      1.00000
      6       4.2228     -0.00000
      7       5.8416     -0.00000
      8       6.2983     -0.00000
      9       6.8850     -0.00000
     10       7.1715     -0.00000
     11       7.2972     -0.00000
     12       8.7353      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7006      1.00000
      2      -7.4994      1.00000
      3      -5.4422      1.00000
      4      -2.7335      1.00000
      5       0.5858      1.00000
      6       4.2228     -0.00000
      7       5.8416     -0.00000
      8       6.2983     -0.00000
      9       6.8850     -0.00000
     10       7.1715     -0.00000
     11       7.2972     -0.00000
     12       8.7353      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3470      1.00000
      2      -4.1399      1.00000
      3      -2.0754      1.00000
      4      -0.4077      1.00000
      5       0.3545      1.00000
      6       1.2836      1.00000
      7       3.0256     -0.00415
      8       3.8382     -0.00000
      9       4.5956     -0.00000
     10       5.3844     -0.00000
     11       6.1449     -0.00000
     12       7.6135     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3470      1.00000
      2      -4.1399      1.00000
      3      -2.0754      1.00000
      4      -0.4077      1.00000
      5       0.3545      1.00000
      6       1.2836      1.00000
      7       3.0256     -0.00415
      8       3.8382     -0.00000
      9       4.5956     -0.00000
     10       5.3844     -0.00000
     11       6.1449     -0.00000
     12       7.6136     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3470      1.00000
      2      -4.1399      1.00000
      3      -2.0754      1.00000
      4      -0.4077      1.00000
      5       0.3545      1.00000
      6       1.2836      1.00000
      7       3.0256     -0.00415
      8       3.8382     -0.00000
      9       4.5956     -0.00000
     10       5.3844     -0.00000
     11       6.1449     -0.00000
     12       7.6146     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3470      1.00000
      2      -4.1399      1.00000
      3      -2.0754      1.00000
      4      -0.4077      1.00000
      5       0.3545      1.00000
      6       1.2836      1.00000
      7       3.0257     -0.00415
      8       3.8382     -0.00000
      9       4.5956     -0.00000
     10       5.3844     -0.00000
     11       6.1449     -0.00000
     12       7.6146     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3470      1.00000
      2      -4.1399      1.00000
      3      -2.0754      1.00000
      4      -0.4077      1.00000
      5       0.3545      1.00000
      6       1.2836      1.00000
      7       3.0256     -0.00415
      8       3.8382     -0.00000
      9       4.5956     -0.00000
     10       5.3844     -0.00000
     11       6.1449     -0.00000
     12       7.6140     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3470      1.00000
      2      -4.1399      1.00000
      3      -2.0754      1.00000
      4      -0.4077      1.00000
      5       0.3545      1.00000
      6       1.2836      1.00000
      7       3.0256     -0.00415
      8       3.8382     -0.00000
      9       4.5956     -0.00000
     10       5.3844     -0.00000
     11       6.1449     -0.00000
     12       7.6254     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1901      1.00000
      2      -1.1119      1.00000
      3      -1.1074      1.00000
      4      -0.0727      1.00000
      5      -0.0370      1.00000
      6      -0.0038      1.00000
      7       1.7149      1.00000
      8       1.7378      1.00000
      9       3.2411     -0.00002
     10       4.8656     -0.00000
     11       5.1102     -0.00000
     12       5.1574     -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  -0.009  -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
115.798 -61.847   0.000  -0.230  -0.000  -0.000   0.001   0.000
-61.847  33.032  -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   1.692   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
  0.032  -0.024  -0.000   0.128  -0.000   0.000  -0.019   0.000
 -0.024   0.017   0.000  -0.067   0.000  -0.000   0.010  -0.000
 -0.000   0.000   0.013   0.000   0.000  -0.002  -0.000  -0.000
  0.128  -0.067   0.000   0.162  -0.000  -0.000  -0.023   0.000
 -0.000   0.000   0.000  -0.000   0.013  -0.000   0.000  -0.002
  0.000  -0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000
 -0.019   0.010  -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     17.8498: real time     17.9710
    FORNL :  cpu time      0.3109: real time      0.3147
    FORCOR:  cpu time      1.8788: real time      1.8884
    OFIELD:  cpu time      0.0004: real time      0.0005

 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
 -----------------------------------------------------------------------------------------------
   0.124E-04 0.285E-04 0.153E+03   0.411E-13 0.248E-13 -.152E+03   -.825E-05 -.325E-04 -.941E+00
   -.203E-06 -.954E-04 0.485E+02   -.121E-12 -.695E-13 -.496E+02   -.782E-05 0.110E-03 0.113E+01
   0.218E-05 -.134E-03 -.499E+02   0.122E-12 0.772E-13 0.509E+02   0.153E-05 0.137E-03 -.899E+00
   0.375E-05 -.130E-04 -.152E+03   -.417E-13 -.276E-13 0.151E+03   0.142E-06 0.127E-04 0.696E+00
 -----------------------------------------------------------------------------------------------
   0.173E-04 -.227E-03 0.167E-01   0.721E-15 0.484E-14 0.284E-13   -.144E-04 0.228E-03 -.187E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000003     -0.000006     -0.122365
      1.42873      0.82488      2.33311        -0.000010      0.000010      0.039100
      2.85746      1.64976      4.73158         0.000004     -0.000002      0.088924
      0.00000      0.00000      7.11818         0.000003     -0.000003     -0.005660
 -----------------------------------------------------------------------------------
    total drift:                                0.000003      0.000007     -0.002133


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08687776 eV

  energy  without entropy=      -11.09419497  energy(sigma->0) =      -11.08931683
 
 d Force = 0.1612444E-01[ 0.473E-02, 0.275E-01]  d Energy = 0.2878090E-01-0.127E-01
 d Force = 0.1968442E+02[ 0.195E+02, 0.199E+02]  d Ewald  = 0.1968456E+02-0.143E-03


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


    POTLOK:  cpu time      1.8857: real time      1.8957


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.383E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  11.7537
 eigenvalue spectrum of G is 11.7537


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


    WAVPRE:  cpu time      0.0054: real time      0.1551
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0152: real time      0.0153
    POTLOK:  cpu time      1.8862: real time      1.8967
    EDDIAG:  cpu time     21.7141: real time     21.8732
    CHARGE:  cpu time      0.0879: real time      0.0889
 writing wavefunctions
     LOOP+:  cpu time   1314.9375: real time   1324.9423


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


    POTLOK:  cpu time      0.6480: real time      0.6530
    SETDIJ:  cpu time      1.2339: real time      1.2390
    TRIAL :  cpu time     22.1175: real time     22.2879
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0884: real time      0.0892
    --------------------------------------------
      LOOP:  cpu time     24.0906: real time     24.2727

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5853285E-04  (-0.2262919E-03)
 number of electron      12.0000000 magnetization       0.2265229
 augmentation part       -0.0035395 magnetization       0.0003820

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       255.65046837
  -Hartree energ DENC   =      -486.87052393
  -exchange      EXHF   =        26.37333502
  -V(xc)+E(xc)   XCENC  =       -66.94988449
  PAW double counting   =     82859.16797844   -82778.40125156
  entropy T*S    EENTRO =         0.00752931
  eigenvalues    EBANDS =       -34.97388776
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08681039 eV

  energy without entropy =      -11.09433970  energy(sigma->0) =      -11.08932016
  exchange ACFDT corr.  =         0.00284322  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6431: real time      0.6480
    SETDIJ:  cpu time      1.2368: real time      1.2420
    TRIAL :  cpu time     22.1769: real time     22.3469
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0888: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time     24.1471: real time     24.3280

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1907585E-03  (-0.1933631E-03)
 number of electron      12.0000000 magnetization       0.2266703
 augmentation part       -0.0035238 magnetization       0.0003711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       255.65046837
  -Hartree energ DENC   =      -486.83555233
  -exchange      EXHF   =        26.37348601
  -V(xc)+E(xc)   XCENC  =       -66.94983217
  PAW double counting   =     82877.50227225   -82796.73555449
  entropy T*S    EENTRO =         0.00753672
  eigenvalues    EBANDS =       -35.00925125
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08700114 eV

  energy without entropy =      -11.09453786  energy(sigma->0) =      -11.08951338
  exchange ACFDT corr.  =         0.00284849  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6432: real time      0.6482
    SETDIJ:  cpu time      1.2385: real time      1.2434
    TRIAL :  cpu time     21.9062: real time     22.0721
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0883: real time      0.0892
    --------------------------------------------
      LOOP:  cpu time     23.8775: real time     24.0544

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1513635E-03  (-0.1085495E-03)
 number of electron      12.0000000 magnetization       0.2268343
 augmentation part       -0.0035077 magnetization       0.0003596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       255.65046837
  -Hartree energ DENC   =      -486.82400144
  -exchange      EXHF   =        26.37370607
  -V(xc)+E(xc)   XCENC  =       -66.94975858
  PAW double counting   =     82902.96729889   -82822.20057174
  entropy T*S    EENTRO =         0.00754390
  eigenvalues    EBANDS =       -35.02126393
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08715251 eV

  energy without entropy =      -11.09469641  energy(sigma->0) =      -11.08966714
  exchange ACFDT corr.  =         0.00285470  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6438: real time      0.6488
    SETDIJ:  cpu time      1.2368: real time      1.2419
    TRIAL :  cpu time     22.1187: real time     22.2898
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0884: real time      0.0893
    --------------------------------------------
      LOOP:  cpu time     24.0894: real time     24.2715

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8429018E-04  (-0.5963171E-04)
 number of electron      12.0000000 magnetization       0.2269811
 augmentation part       -0.0034914 magnetization       0.0003476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       255.65046837
  -Hartree energ DENC   =      -486.84691196
  -exchange      EXHF   =        26.37391971
  -V(xc)+E(xc)   XCENC  =       -66.94969289
  PAW double counting   =     82930.80955869   -82850.04283543
  entropy T*S    EENTRO =         0.00755424
  eigenvalues    EBANDS =       -34.99872034
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08723680 eV

  energy without entropy =      -11.09479104  energy(sigma->0) =      -11.08975488
  exchange ACFDT corr.  =         0.00286077  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6441: real time      0.6493
    SETDIJ:  cpu time      1.2264: real time      1.2315
    TRIAL :  cpu time     22.1053: real time     22.2759
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0886: real time      0.0896
    --------------------------------------------
      LOOP:  cpu time     24.0660: real time     24.2479

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4664685E-04  (-0.3354425E-04)
 number of electron      12.0000000 magnetization       0.2270923
 augmentation part       -0.0034749 magnetization       0.0003358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       255.65046837
  -Hartree energ DENC   =      -486.87638044
  -exchange      EXHF   =        26.37402775
  -V(xc)+E(xc)   XCENC  =       -66.94966546
  PAW double counting   =     82959.75894875   -82878.99222463
  entropy T*S    EENTRO =         0.00757025
  eigenvalues    EBANDS =       -34.96944517
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08728344 eV

  energy without entropy =      -11.09485370  energy(sigma->0) =      -11.08980686
  exchange ACFDT corr.  =         0.00286802  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6441: real time      0.6491
    SETDIJ:  cpu time      1.2293: real time      1.2344
    TRIAL :  cpu time     22.0484: real time     22.2170
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0879: real time      0.0888
    --------------------------------------------
      LOOP:  cpu time     24.0112: real time     24.1908

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2656650E-04  (-0.1963487E-04)
 number of electron      12.0000000 magnetization       0.2271715
 augmentation part       -0.0034597 magnetization       0.0003250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       255.65046837
  -Hartree energ DENC   =      -486.88597314
  -exchange      EXHF   =        26.37400606
  -V(xc)+E(xc)   XCENC  =       -66.94968414
  PAW double counting   =     82989.11630969   -82908.34959531
  entropy T*S    EENTRO =         0.00759065
  eigenvalues    EBANDS =       -34.95984493
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08731001 eV

  energy without entropy =      -11.09490066  energy(sigma->0) =      -11.08984023
  exchange ACFDT corr.  =         0.00287760  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6437: real time      0.6488
    SETDIJ:  cpu time      1.2380: real time      1.2431
    TRIAL :  cpu time     21.9958: real time     22.1641
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0889: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     23.9681: real time     24.1473

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1584376E-04  (-0.1167370E-04)
 number of electron      12.0000000 magnetization       0.2272362
 augmentation part       -0.0034472 magnetization       0.0003159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       255.65046837
  -Hartree energ DENC   =      -486.87498323
  -exchange      EXHF   =        26.37392545
  -V(xc)+E(xc)   XCENC  =       -66.94972220
  PAW double counting   =     83016.54182103   -82935.77511462
  entropy T*S    EENTRO =         0.00761175
  eigenvalues    EBANDS =       -34.97074445
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08732585 eV

  energy without entropy =      -11.09493761  energy(sigma->0) =      -11.08986311
  exchange ACFDT corr.  =         0.00288891  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6436: real time      0.6487
    SETDIJ:  cpu time      1.2373: real time      1.2424
    TRIAL :  cpu time     22.0299: real time     22.1965
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.7647: real time     21.9242
    CHARGE:  cpu time      0.0881: real time      0.0890
    --------------------------------------------
      LOOP:  cpu time     45.7652: real time     46.1023

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9582698E-05  (-0.7197401E-05)
 number of electron      12.0000000 magnetization       0.2273012
 augmentation part       -0.0034373 magnetization       0.0003084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       255.65046837
  -Hartree energ DENC   =      -486.86044493
  -exchange      EXHF   =        26.37388232
  -V(xc)+E(xc)   XCENC  =       -66.94974949
  PAW double counting   =     83040.48413730   -82959.71741414
  entropy T*S    EENTRO =         0.00763068
  eigenvalues    EBANDS =       -34.98525073
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08733544 eV

  energy without entropy =      -11.09496612  energy(sigma->0) =      -11.08987900
  exchange ACFDT corr.  =         0.00290033  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8740


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5666       2 -70.3274       3 -70.3479       4 -70.6162
 
 
 
 E-fermi :   2.5935     XC(G=0):  -4.8034     alpha+bet : -8.1680

 Fermi energy:         2.5934637914

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2885      1.00000
      2     -10.1180      1.00000
      3      -8.0986      1.00000
      4      -5.4933      1.00000
      5      -2.1152      1.00000
      6       1.4317      1.00000
      7       4.4318     -0.00000
      8       6.4754     -0.00000
      9       6.6059     -0.00000
     10      10.7084      0.00000
     11      10.8306      0.00000
     12      15.6436      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4522      1.00000
      2      -9.2780      1.00000
      3      -7.2458      1.00000
      4      -4.6279      1.00000
      5      -1.2542      1.00000
      6       2.2969      1.02846
      7       5.1432     -0.00000
      8       7.1510     -0.00000
      9       7.2659     -0.00000
     10       9.1731      0.00000
     11       9.9921      0.00000
     12      11.4285      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4522      1.00000
      2      -9.2780      1.00000
      3      -7.2458      1.00000
      4      -4.6279      1.00000
      5      -1.2542      1.00000
      6       2.2969      1.02846
      7       5.1432     -0.00000
      8       7.1510     -0.00000
      9       7.2659     -0.00000
     10       9.1731      0.00000
     11       9.9921      0.00000
     12      11.4285      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4522      1.00000
      2      -9.2780      1.00000
      3      -7.2458      1.00000
      4      -4.6279      1.00000
      5      -1.2542      1.00000
      6       2.2969      1.02846
      7       5.1432     -0.00000
      8       7.1510     -0.00000
      9       7.2659     -0.00000
     10       9.1731      0.00000
     11       9.9921      0.00000
     12      11.4285      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.9405      1.00000
      2      -6.7530      1.00000
      3      -4.6850      1.00000
      4      -2.0751      1.00000
      5       1.1480      1.00000
      6       2.1703      1.00542
      7       3.3845     -0.00000
      8       4.9100     -0.00000
      9       5.3455     -0.00000
     10       7.3336     -0.00000
     11       7.6877     -0.00000
     12      10.4748      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9405      1.00000
      2      -6.7530      1.00000
      3      -4.6850      1.00000
      4      -2.0751      1.00000
      5       1.1480      1.00000
      6       2.1703      1.00542
      7       3.3845     -0.00000
      8       4.9100     -0.00000
      9       5.3455     -0.00000
     10       7.3336     -0.00000
     11       7.6877     -0.00000
     12      10.4148      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9405      1.00000
      2      -6.7530      1.00000
      3      -4.6850      1.00000
      4      -2.0751      1.00000
      5       1.1480      1.00000
      6       2.1703      1.00542
      7       3.3845     -0.00000
      8       4.9100     -0.00000
      9       5.3455     -0.00000
     10       7.3336     -0.00000
     11       7.6877     -0.00000
     12      10.4870      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7603      1.00000
      2      -3.7385      1.00000
      3      -2.5757      1.00000
      4      -2.5536      1.00000
      5      -0.7901      1.00000
      6       0.0705      1.00000
      7       2.1933      1.00801
      8       2.4193      1.00250
      9       5.1942     -0.00000
     10       5.5745     -0.00000
     11       8.1951      0.00000
     12       8.8321      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7603      1.00000
      2      -3.7385      1.00000
      3      -2.5757      1.00000
      4      -2.5536      1.00000
      5      -0.7901      1.00000
      6       0.0705      1.00000
      7       2.1934      1.00801
      8       2.4193      1.00251
      9       5.1942     -0.00000
     10       5.5745     -0.00000
     11       8.1951      0.00000
     12       8.8321      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7603      1.00000
      2      -3.7385      1.00000
      3      -2.5757      1.00000
      4      -2.5536      1.00000
      5      -0.7901      1.00000
      6       0.0705      1.00000
      7       2.1933      1.00801
      8       2.4193      1.00250
      9       5.1942     -0.00000
     10       5.5745     -0.00000
     11       8.1951      0.00000
     12       8.8321      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7775      1.00000
      2      -7.5956      1.00000
      3      -5.5369      1.00000
      4      -2.9087      1.00000
      5       0.4454      1.00000
      6       3.8301     -0.00000
      7       5.7761     -0.00000
      8       6.2440     -0.00000
      9       6.8507     -0.00000
     10       7.1168     -0.00000
     11       7.2302     -0.00000
     12       8.7025      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7775      1.00000
      2      -7.5956      1.00000
      3      -5.5369      1.00000
      4      -2.9087      1.00000
      5       0.4454      1.00000
      6       3.8301     -0.00000
      7       5.7761     -0.00000
      8       6.2440     -0.00000
      9       6.8507     -0.00000
     10       7.1168     -0.00000
     11       7.2302     -0.00000
     12       8.7025      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7775      1.00000
      2      -7.5956      1.00000
      3      -5.5369      1.00000
      4      -2.9087      1.00000
      5       0.4454      1.00000
      6       3.8301     -0.00000
      7       5.7761     -0.00000
      8       6.2440     -0.00000
      9       6.8507     -0.00000
     10       7.1168     -0.00000
     11       7.2302     -0.00000
     12       8.7025      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.4147      1.00000
      2      -4.2238      1.00000
      3      -2.1513      1.00000
      4      -0.4800      1.00000
      5       0.2737      1.00000
      6       1.1699      1.00000
      7       2.9674     -0.01192
      8       3.7612     -0.00000
      9       4.5046     -0.00000
     10       5.3059     -0.00000
     11       6.0453     -0.00000
     12       7.4658     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4147      1.00000
      2      -4.2238      1.00000
      3      -2.1513      1.00000
      4      -0.4800      1.00000
      5       0.2737      1.00000
      6       1.1699      1.00000
      7       2.9674     -0.01192
      8       3.7612     -0.00000
      9       4.5046     -0.00000
     10       5.3059     -0.00000
     11       6.0453     -0.00000
     12       7.4648     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.4147      1.00000
      2      -4.2238      1.00000
      3      -2.1513      1.00000
      4      -0.4800      1.00000
      5       0.2737      1.00000
      6       1.1699      1.00000
      7       2.9674     -0.01192
      8       3.7612     -0.00000
      9       4.5046     -0.00000
     10       5.3059     -0.00000
     11       6.0453     -0.00000
     12       7.4604     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.4147      1.00000
      2      -4.2238      1.00000
      3      -2.1513      1.00000
      4      -0.4800      1.00000
      5       0.2737      1.00000
      6       1.1699      1.00000
      7       2.9674     -0.01192
      8       3.7612     -0.00000
      9       4.5046     -0.00000
     10       5.3059     -0.00000
     11       6.0453     -0.00000
     12       7.4736     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4147      1.00000
      2      -4.2238      1.00000
      3      -2.1513      1.00000
      4      -0.4800      1.00000
      5       0.2737      1.00000
      6       1.1699      1.00000
      7       2.9674     -0.01192
      8       3.7612     -0.00000
      9       4.5046     -0.00000
     10       5.3059     -0.00000
     11       6.0453     -0.00000
     12       7.4623     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.4147      1.00000
      2      -4.2238      1.00000
      3      -2.1513      1.00000
      4      -0.4800      1.00000
      5       0.2737      1.00000
      6       1.1699      1.00000
      7       2.9674     -0.01192
      8       3.7612     -0.00000
      9       4.5046     -0.00000
     10       5.3059     -0.00000
     11       6.0453     -0.00000
     12       7.4645     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.2331      1.00000
      2      -1.1817      1.00000
      3      -1.1753      1.00000
      4      -0.1568      1.00000
      5      -0.1189      1.00000
      6      -0.0544      1.00000
      7       1.6722      1.00000
      8       1.6989      1.00000
      9       3.1688     -0.00019
     10       4.7651     -0.00000
     11       4.9989     -0.00000
     12       5.0320     -0.00000
 Fermi energy:         2.5934637914

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1970      1.00000
      2     -10.0132      1.00000
      3      -7.9710      1.00000
      4      -5.2690      1.00000
      5      -1.8823      1.00000
      6       2.1182      1.00195
      7       4.5412     -0.00000
      8       6.5428     -0.00000
      9       6.7459     -0.00000
     10      10.8112      0.00000
     11      10.9099      0.00000
     12      15.6852      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3637      1.00000
      2      -9.1780      1.00000
      3      -7.1282      1.00000
      4      -4.4211      1.00000
      5      -1.0549      1.00000
      6       2.8830     -0.03002
      7       5.2318     -0.00000
      8       7.2045     -0.00000
      9       7.3841     -0.00000
     10       9.2238      0.00000
     11      10.0437      0.00000
     12      11.4919      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3637      1.00000
      2      -9.1780      1.00000
      3      -7.1282      1.00000
      4      -4.4211      1.00000
      5      -1.0549      1.00000
      6       2.8830     -0.03002
      7       5.2318     -0.00000
      8       7.2045     -0.00000
      9       7.3841     -0.00000
     10       9.2238      0.00000
     11      10.0437      0.00000
     12      11.4919      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3637      1.00000
      2      -9.1780      1.00000
      3      -7.1282      1.00000
      4      -4.4211      1.00000
      5      -1.0549      1.00000
      6       2.8830     -0.03002
      7       5.2318     -0.00000
      8       7.2045     -0.00000
      9       7.3841     -0.00000
     10       9.2238      0.00000
     11      10.0437      0.00000
     12      11.4919      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8597      1.00000
      2      -6.6641      1.00000
      3      -4.5882      1.00000
      4      -1.9026      1.00000
      5       1.2487      1.00000
      6       2.2711      1.02241
      7       3.4542     -0.00000
      8       5.2189     -0.00000
      9       5.4178     -0.00000
     10       7.3710     -0.00000
     11       7.7907     -0.00000
     12      10.5266      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8597      1.00000
      2      -6.6641      1.00000
      3      -4.5882      1.00000
      4      -1.9026      1.00000
      5       1.2487      1.00000
      6       2.2711      1.02241
      7       3.4542     -0.00000
      8       5.2189     -0.00000
      9       5.4178     -0.00000
     10       7.3710     -0.00000
     11       7.7907     -0.00000
     12      10.4412      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8597      1.00000
      2      -6.6641      1.00000
      3      -4.5882      1.00000
      4      -1.9026      1.00000
      5       1.2487      1.00000
      6       2.2711      1.02241
      7       3.4542     -0.00000
      8       5.2189     -0.00000
      9       5.4178     -0.00000
     10       7.3710     -0.00000
     11       7.7907     -0.00000
     12      10.5157      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7005      1.00000
      2      -3.6575      1.00000
      3      -2.5090      1.00000
      4      -2.4667      1.00000
      5      -0.7169      1.00000
      6       0.1409      1.00000
      7       2.2915      1.02714
      8       2.6428      0.30704
      9       5.2798     -0.00000
     10       5.6701     -0.00000
     11       8.3804      0.00000
     12       9.5231      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7005      1.00000
      2      -3.6575      1.00000
      3      -2.5090      1.00000
      4      -2.4666      1.00000
      5      -0.7169      1.00000
      6       0.1408      1.00000
      7       2.2915      1.02714
      8       2.6428      0.30693
      9       5.2798     -0.00000
     10       5.6701     -0.00000
     11       8.3804      0.00000
     12       9.3634      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7005      1.00000
      2      -3.6575      1.00000
      3      -2.5090      1.00000
      4      -2.4667      1.00000
      5      -0.7169      1.00000
      6       0.1409      1.00000
      7       2.2915      1.02714
      8       2.6427      0.30707
      9       5.2798     -0.00000
     10       5.6701     -0.00000
     11       8.3804      0.00000
     12       9.0204      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6944      1.00000
      2      -7.5039      1.00000
      3      -5.4357      1.00000
      4      -2.7308      1.00000
      5       0.5869      1.00000
      6       4.2229     -0.00000
      7       5.8439     -0.00000
      8       6.3039     -0.00000
      9       6.8875     -0.00000
     10       7.1681     -0.00000
     11       7.2916     -0.00000
     12       8.7375      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6944      1.00000
      2      -7.5039      1.00000
      3      -5.4357      1.00000
      4      -2.7308      1.00000
      5       0.5869      1.00000
      6       4.2229     -0.00000
      7       5.8438     -0.00000
      8       6.3039     -0.00000
      9       6.8875     -0.00000
     10       7.1681     -0.00000
     11       7.2916     -0.00000
     12       8.7375      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6944      1.00000
      2      -7.5039      1.00000
      3      -5.4357      1.00000
      4      -2.7308      1.00000
      5       0.5869      1.00000
      6       4.2229     -0.00000
      7       5.8438     -0.00000
      8       6.3039     -0.00000
      9       6.8875     -0.00000
     10       7.1681     -0.00000
     11       7.2916     -0.00000
     12       8.7375      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3408      1.00000
      2      -4.1447      1.00000
      3      -2.0688      1.00000
      4      -0.4010      1.00000
      5       0.3527      1.00000
      6       1.2830      1.00000
      7       3.0306     -0.00418
      8       3.8410     -0.00000
      9       4.6006     -0.00000
     10       5.3838     -0.00000
     11       6.1434     -0.00000
     12       7.6110     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3408      1.00000
      2      -4.1447      1.00000
      3      -2.0688      1.00000
      4      -0.4010      1.00000
      5       0.3527      1.00000
      6       1.2830      1.00000
      7       3.0306     -0.00418
      8       3.8410     -0.00000
      9       4.6006     -0.00000
     10       5.3838     -0.00000
     11       6.1434     -0.00000
     12       7.6111     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3408      1.00000
      2      -4.1447      1.00000
      3      -2.0688      1.00000
      4      -0.4010      1.00000
      5       0.3527      1.00000
      6       1.2830      1.00000
      7       3.0306     -0.00418
      8       3.8410     -0.00000
      9       4.6006     -0.00000
     10       5.3838     -0.00000
     11       6.1434     -0.00000
     12       7.6121     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3408      1.00000
      2      -4.1447      1.00000
      3      -2.0688      1.00000
      4      -0.4010      1.00000
      5       0.3527      1.00000
      6       1.2830      1.00000
      7       3.0306     -0.00418
      8       3.8410     -0.00000
      9       4.6006     -0.00000
     10       5.3838     -0.00000
     11       6.1434     -0.00000
     12       7.6121     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3408      1.00000
      2      -4.1447      1.00000
      3      -2.0688      1.00000
      4      -0.4010      1.00000
      5       0.3527      1.00000
      6       1.2830      1.00000
      7       3.0306     -0.00418
      8       3.8410     -0.00000
      9       4.6006     -0.00000
     10       5.3838     -0.00000
     11       6.1434     -0.00000
     12       7.6115     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3408      1.00000
      2      -4.1447      1.00000
      3      -2.0688      1.00000
      4      -0.4010      1.00000
      5       0.3527      1.00000
      6       1.2830      1.00000
      7       3.0306     -0.00418
      8       3.8410     -0.00000
      9       4.6006     -0.00000
     10       5.3838     -0.00000
     11       6.1434     -0.00000
     12       7.6233     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1872      1.00000
      2      -1.1040      1.00000
      3      -1.0993      1.00000
      4      -0.0737      1.00000
      5      -0.0416      1.00000
      6      -0.0121      1.00000
      7       1.7221      1.00000
      8       1.7428      1.00000
      9       3.2469     -0.00002
     10       4.8654     -0.00000
     11       5.1148     -0.00000
     12       5.1591     -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  -0.009   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
115.823 -61.861  -0.000  -0.234  -0.000   0.000   0.002   0.000
-61.861  33.040   0.000   0.115   0.000  -0.000   0.000  -0.000
 -0.000   0.000   2.070  -0.000  -0.000  -0.321   0.000   0.000
 -0.234   0.115  -0.000   1.692   0.000   0.000  -0.259  -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
  0.002   0.000   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
 -0.005  -0.004  -0.000   0.131  -0.000   0.000  -0.020   0.000
 -0.004   0.006  -0.000  -0.069   0.000  -0.000   0.010  -0.000
 -0.000  -0.000   0.014   0.000   0.000  -0.002  -0.000  -0.000
  0.131  -0.069   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
 -0.020   0.010  -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     17.8533: real time     17.9766
    FORNL :  cpu time      0.3079: real time      0.3117
    FORCOR:  cpu time      1.8783: real time      1.8881
    OFIELD:  cpu time      0.0005: real time      0.0005

 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
 -----------------------------------------------------------------------------------------------
   -.109E-05 0.292E-05 0.153E+03   0.408E-13 0.246E-13 -.152E+03   0.143E-05 -.305E-05 -.940E+00
   0.187E-05 0.382E-04 0.484E+02   -.115E-12 -.681E-13 -.495E+02   -.954E-06 -.441E-04 0.115E+01
   -.129E-04 0.205E-04 -.497E+02   0.111E-12 0.745E-13 0.507E+02   0.148E-04 -.222E-04 -.945E+00
   -.784E-05 -.608E-05 -.152E+03   -.366E-13 -.262E-13 0.151E+03   0.837E-05 0.694E-05 0.712E+00
 -----------------------------------------------------------------------------------------------
   -.226E-04 0.580E-04 0.183E-01   0.721E-15 0.484E-14 -.568E-13   0.236E-04 -.624E-04 -.241E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000001     -0.120377
      1.42873      0.82488      2.33311        -0.000001     -0.000004      0.050651
      2.85746      1.64976      4.73663         0.000001      0.000001      0.065115
      0.00000      0.00000      7.11916        -0.000000      0.000002      0.004611
 -----------------------------------------------------------------------------------
    total drift:                                0.000002     -0.000006     -0.006792


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08733544 eV

  energy  without entropy=      -11.09496612  energy(sigma->0) =      -11.08987900
 
 d Force = 0.3880127E-03[ 0.333E-03, 0.443E-03]  d Energy = 0.4576752E-03-0.697E-04
 d Force = 0.4056016E+00[ 0.405E+00, 0.406E+00]  d Ewald  = 0.4056016E+00-0.233E-07


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


    POTLOK:  cpu time      1.8849: real time      1.8949


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.206E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.3901
 eigenvalue spectrum of G is  3.3901


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


    WAVPRE:  cpu time      0.0053: real time      0.0594
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0154: real time      0.0155
    POTLOK:  cpu time      1.8865: real time      1.8970
    EDDIAG:  cpu time     21.6638: real time     21.8220
    CHARGE:  cpu time      0.0879: real time      0.0888
 writing wavefunctions
     LOOP+:  cpu time    259.7956: real time    261.8894


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


    POTLOK:  cpu time      0.6450: real time      0.6500
    SETDIJ:  cpu time      1.2310: real time      1.2360
    TRIAL :  cpu time     22.1360: real time     22.3048
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0888: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time     24.1038: real time     24.2840

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2175772E-02  (-0.1198598E-02)
 number of electron      12.0000000 magnetization       0.2293247
 augmentation part       -0.0035617 magnetization       0.0003153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.51701463
  -Hartree energ DENC   =      -485.89022046
  -exchange      EXHF   =        26.37095535
  -V(xc)+E(xc)   XCENC  =       -66.95080432
  PAW double counting   =     82964.08346573   -82883.31673315
  entropy T*S    EENTRO =         0.00763585
  eigenvalues    EBANDS =       -34.81589118
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08515008 eV

  energy without entropy =      -11.09278594  energy(sigma->0) =      -11.08769537
  exchange ACFDT corr.  =         0.00295728  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6437: real time      0.6487
    SETDIJ:  cpu time      1.2356: real time      1.2427
    TRIAL :  cpu time     22.0882: real time     22.2577
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0887: real time      0.0896
    --------------------------------------------
      LOOP:  cpu time     24.0576: real time     24.2401

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9930134E-03  (-0.9986277E-03)
 number of electron      12.0000000 magnetization       0.2294227
 augmentation part       -0.0035431 magnetization       0.0003093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.51701463
  -Hartree energ DENC   =      -485.73162309
  -exchange      EXHF   =        26.37072414
  -V(xc)+E(xc)   XCENC  =       -66.95085042
  PAW double counting   =     82975.74954214   -82894.98277734
  entropy T*S    EENTRO =         0.00763075
  eigenvalues    EBANDS =       -34.97524217
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08614310 eV

  energy without entropy =      -11.09377385  energy(sigma->0) =      -11.08868668
  exchange ACFDT corr.  =         0.00297223  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6441: real time      0.6490
    SETDIJ:  cpu time      1.2276: real time      1.2324
    TRIAL :  cpu time     22.0146: real time     22.1831
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0884: real time      0.0893
    --------------------------------------------
      LOOP:  cpu time     23.9761: real time     24.1553

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7741488E-03  (-0.5818554E-03)
 number of electron      12.0000000 magnetization       0.2295585
 augmentation part       -0.0035271 magnetization       0.0003030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.51701463
  -Hartree energ DENC   =      -485.64626210
  -exchange      EXHF   =        26.37067360
  -V(xc)+E(xc)   XCENC  =       -66.95082958
  PAW double counting   =     82992.64354134   -82911.87675876
  entropy T*S    EENTRO =         0.00761512
  eigenvalues    EBANDS =       -35.06136027
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08691725 eV

  energy without entropy =      -11.09453237  energy(sigma->0) =      -11.08945562
  exchange ACFDT corr.  =         0.00296078  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6442: real time      0.6491
    SETDIJ:  cpu time      1.2367: real time      1.2417
    TRIAL :  cpu time     22.0229: real time     22.1932
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0884: real time      0.0892
    --------------------------------------------
      LOOP:  cpu time     23.9935: real time     24.1746

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4518354E-03  (-0.3270480E-03)
 number of electron      12.0000000 magnetization       0.2296629
 augmentation part       -0.0035123 magnetization       0.0002960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.51701463
  -Hartree energ DENC   =      -485.69287296
  -exchange      EXHF   =        26.37085074
  -V(xc)+E(xc)   XCENC  =       -66.95074858
  PAW double counting   =     83011.98714213   -82931.22036220
  entropy T*S    EENTRO =         0.00760090
  eigenvalues    EBANDS =       -35.01544111
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08736908 eV

  energy without entropy =      -11.09496998  energy(sigma->0) =      -11.08990271
  exchange ACFDT corr.  =         0.00295448  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6444: real time      0.6492
    SETDIJ:  cpu time      1.2374: real time      1.2424
    TRIAL :  cpu time     22.1057: real time     22.2759
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0882: real time      0.0891
    --------------------------------------------
      LOOP:  cpu time     24.0771: real time     24.2580

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2496207E-03  (-0.1687623E-03)
 number of electron      12.0000000 magnetization       0.2296947
 augmentation part       -0.0034968 magnetization       0.0002884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.51701463
  -Hartree energ DENC   =      -485.78089301
  -exchange      EXHF   =        26.37096641
  -V(xc)+E(xc)   XCENC  =       -66.95070566
  PAW double counting   =     83033.86427151   -82953.09750435
  entropy T*S    EENTRO =         0.00759688
  eigenvalues    EBANDS =       -34.92780229
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08761870 eV

  energy without entropy =      -11.09521558  energy(sigma->0) =      -11.09015099
  exchange ACFDT corr.  =         0.00294779  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6443: real time      0.6490
    SETDIJ:  cpu time      1.2386: real time      1.2436
    TRIAL :  cpu time     21.9535: real time     22.1180
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0883: real time      0.0892
    --------------------------------------------
      LOOP:  cpu time     23.9264: real time     24.1015

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1292077E-03  (-0.9403433E-04)
 number of electron      12.0000000 magnetization       0.2296699
 augmentation part       -0.0034815 magnetization       0.0002815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.51701463
  -Hartree energ DENC   =      -485.81529906
  -exchange      EXHF   =        26.37084580
  -V(xc)+E(xc)   XCENC  =       -66.95074666
  PAW double counting   =     83058.54429093   -82977.77750702
  entropy T*S    EENTRO =         0.00760228
  eigenvalues    EBANDS =       -34.89337656
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08774791 eV

  energy without entropy =      -11.09535019  energy(sigma->0) =      -11.09028200
  exchange ACFDT corr.  =         0.00294497  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6439: real time      0.6508
    SETDIJ:  cpu time      1.2416: real time      1.2467
    TRIAL :  cpu time     21.8705: real time     22.0317
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0881: real time      0.0890
    --------------------------------------------
      LOOP:  cpu time     23.8455: real time     24.0195

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7421225E-04  (-0.5366850E-04)
 number of electron      12.0000000 magnetization       0.2296359
 augmentation part       -0.0034695 magnetization       0.0002757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.51701463
  -Hartree energ DENC   =      -485.78685375
  -exchange      EXHF   =        26.37059395
  -V(xc)+E(xc)   XCENC  =       -66.95083248
  PAW double counting   =     83083.98802392   -83003.22125856
  entropy T*S    EENTRO =         0.00761093
  eigenvalues    EBANDS =       -34.92154527
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08782212 eV

  energy without entropy =      -11.09543305  energy(sigma->0) =      -11.09035910
  exchange ACFDT corr.  =         0.00294618  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6439: real time      0.6487
    SETDIJ:  cpu time      1.2293: real time      1.2344
    TRIAL :  cpu time     21.8107: real time     21.9767
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0881: real time      0.0890
    --------------------------------------------
      LOOP:  cpu time     23.7733: real time     23.9501

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4227633E-04  (-0.3009393E-04)
 number of electron      12.0000000 magnetization       0.2296277
 augmentation part       -0.0034608 magnetization       0.0002713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.51701463
  -Hartree energ DENC   =      -485.74760015
  -exchange      EXHF   =        26.37041459
  -V(xc)+E(xc)   XCENC  =       -66.95089351
  PAW double counting   =     83106.82537553   -83026.05860831
  entropy T*S    EENTRO =         0.00761802
  eigenvalues    EBANDS =       -34.96061125
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08786440 eV

  energy without entropy =      -11.09548242  energy(sigma->0) =      -11.09040374
  exchange ACFDT corr.  =         0.00294913  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6440: real time      0.6487
    SETDIJ:  cpu time      1.2353: real time      1.2403
    TRIAL :  cpu time     22.0593: real time     22.2298
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0884: real time      0.0893
    --------------------------------------------
      LOOP:  cpu time     24.0284: real time     24.2096

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2465941E-04  (-0.1886613E-04)
 number of electron      12.0000000 magnetization       0.2296489
 augmentation part       -0.0034543 magnetization       0.0002679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.51701463
  -Hartree energ DENC   =      -485.73489370
  -exchange      EXHF   =        26.37039252
  -V(xc)+E(xc)   XCENC  =       -66.95090295
  PAW double counting   =     83126.06491659   -83045.29816205
  entropy T*S    EENTRO =         0.00762262
  eigenvalues    EBANDS =       -34.97330527
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08788906 eV

  energy without entropy =      -11.09551168  energy(sigma->0) =      -11.09042993
  exchange ACFDT corr.  =         0.00295193  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6487
    SETDIJ:  cpu time      1.2365: real time      1.2415
    TRIAL :  cpu time     22.0908: real time     22.2607
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0886: real time      0.0894
    --------------------------------------------
      LOOP:  cpu time     24.0612: real time     24.2417

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1569605E-04  (-0.1117047E-04)
 number of electron      12.0000000 magnetization       0.2296841
 augmentation part       -0.0034486 magnetization       0.0002652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.51701463
  -Hartree energ DENC   =      -485.74594425
  -exchange      EXHF   =        26.37046228
  -V(xc)+E(xc)   XCENC  =       -66.95088123
  PAW double counting   =     83141.86678204   -83061.10003368
  entropy T*S    EENTRO =         0.00762607
  eigenvalues    EBANDS =       -34.96236032
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08790475 eV

  energy without entropy =      -11.09553083  energy(sigma->0) =      -11.09044678
  exchange ACFDT corr.  =         0.00295416  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      0.6444: real time      0.6491
    SETDIJ:  cpu time      1.2376: real time      1.2427
    TRIAL :  cpu time     22.0942: real time     22.2646
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.7138: real time     21.8697
    CHARGE:  cpu time      0.0882: real time      0.0891
    --------------------------------------------
      LOOP:  cpu time     45.7797: real time     46.1167

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9104740E-05  (-0.5988118E-05)
 number of electron      12.0000000 magnetization       0.2297191
 augmentation part       -0.0034434 magnetization       0.0002630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.51701463
  -Hartree energ DENC   =      -485.76023824
  -exchange      EXHF   =        26.37052167
  -V(xc)+E(xc)   XCENC  =       -66.95086177
  PAW double counting   =     83155.30765630   -83074.54092261
  entropy T*S    EENTRO =         0.00762969
  eigenvalues    EBANDS =       -34.94814258
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08791386 eV

  energy without entropy =      -11.09554354  energy(sigma->0) =      -11.09045709
  exchange ACFDT corr.  =         0.00295622  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9141


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5651       2 -70.3301       3 -70.3471       4 -70.6067
 
 
 
 E-fermi :   2.5915     XC(G=0):  -4.8038     alpha+bet : -8.1680

 Fermi energy:         2.5915222825

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2767      1.00000
      2     -10.1297      1.00000
      3      -8.0842      1.00000
      4      -5.4976      1.00000
      5      -2.1133      1.00000
      6       1.4237      1.00000
      7       4.4324     -0.00000
      8       6.4714     -0.00000
      9       6.6067     -0.00000
     10      10.7046      0.00000
     11      10.8310      0.00000
     12      15.6571      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4404      1.00000
      2      -9.2898      1.00000
      3      -7.2315      1.00000
      4      -4.6323      1.00000
      5      -1.2522      1.00000
      6       2.2890      1.02709
      7       5.1435     -0.00000
      8       7.1481     -0.00000
      9       7.2661     -0.00000
     10       9.1848      0.00000
     11       9.9802      0.00000
     12      11.4150      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4404      1.00000
      2      -9.2898      1.00000
      3      -7.2315      1.00000
      4      -4.6323      1.00000
      5      -1.2522      1.00000
      6       2.2890      1.02709
      7       5.1435     -0.00000
      8       7.1481     -0.00000
      9       7.2661     -0.00000
     10       9.1848      0.00000
     11       9.9802      0.00000
     12      11.4149      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4404      1.00000
      2      -9.2898      1.00000
      3      -7.2315      1.00000
      4      -4.6323      1.00000
      5      -1.2522      1.00000
      6       2.2890      1.02709
      7       5.1435     -0.00000
      8       7.1481     -0.00000
      9       7.2661     -0.00000
     10       9.1848      0.00000
     11       9.9802      0.00000
     12      11.4150      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.9286      1.00000
      2      -6.7655      1.00000
      3      -4.6705      1.00000
      4      -2.0794      1.00000
      5       1.1516      1.00000
      6       2.1808      1.00664
      7       3.3714     -0.00000
      8       4.9023     -0.00000
      9       5.3587     -0.00000
     10       7.3322     -0.00000
     11       7.6848     -0.00000
     12      10.4309      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9286      1.00000
      2      -6.7655      1.00000
      3      -4.6705      1.00000
      4      -2.0794      1.00000
      5       1.1516      1.00000
      6       2.1808      1.00664
      7       3.3714     -0.00000
      8       4.9023     -0.00000
      9       5.3587     -0.00000
     10       7.3322     -0.00000
     11       7.6848     -0.00000
     12      10.3096      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9286      1.00000
      2      -6.7655      1.00000
      3      -4.6705      1.00000
      4      -2.0794      1.00000
      5       1.1516      1.00000
      6       2.1808      1.00664
      7       3.3714     -0.00000
      8       4.9023     -0.00000
      9       5.3587     -0.00000
     10       7.3322     -0.00000
     11       7.6848     -0.00000
     12      10.4557      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7498      1.00000
      2      -3.7243      1.00000
      3      -2.5880      1.00000
      4      -2.5670      1.00000
      5      -0.7761      1.00000
      6       0.0849      1.00000
      7       2.1898      1.00777
      8       2.4129      1.00928
      9       5.1966     -0.00000
     10       5.5748     -0.00000
     11       8.1893      0.00000
     12       8.8259      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7498      1.00000
      2      -3.7243      1.00000
      3      -2.5880      1.00000
      4      -2.5670      1.00000
      5      -0.7761      1.00000
      6       0.0849      1.00000
      7       2.1898      1.00777
      8       2.4129      1.00928
      9       5.1966     -0.00000
     10       5.5748     -0.00000
     11       8.1893      0.00000
     12       8.8259      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7498      1.00000
      2      -3.7243      1.00000
      3      -2.5880      1.00000
      4      -2.5670      1.00000
      5      -0.7761      1.00000
      6       0.0849      1.00000
      7       2.1898      1.00777
      8       2.4129      1.00928
      9       5.1966     -0.00000
     10       5.5748     -0.00000
     11       8.1893      0.00000
     12       8.8259      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7656      1.00000
      2      -7.6078      1.00000
      3      -5.5225      1.00000
      4      -2.9131      1.00000
      5       0.4476      1.00000
      6       3.8248     -0.00000
      7       5.7822     -0.00000
      8       6.2550     -0.00000
      9       6.8537     -0.00000
     10       7.1069     -0.00000
     11       7.2157     -0.00000
     12       8.7088      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7656      1.00000
      2      -7.6078      1.00000
      3      -5.5225      1.00000
      4      -2.9131      1.00000
      5       0.4476      1.00000
      6       3.8248     -0.00000
      7       5.7822     -0.00000
      8       6.2550     -0.00000
      9       6.8537     -0.00000
     10       7.1069     -0.00000
     11       7.2157     -0.00000
     12       8.7088      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7656      1.00000
      2      -7.6078      1.00000
      3      -5.5225      1.00000
      4      -2.9131      1.00000
      5       0.4476      1.00000
      6       3.8248     -0.00000
      7       5.7822     -0.00000
      8       6.2550     -0.00000
      9       6.8537     -0.00000
     10       7.1069     -0.00000
     11       7.2157     -0.00000
     12       8.7088      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.4026      1.00000
      2      -4.2367      1.00000
      3      -2.1370      1.00000
      4      -0.4684      1.00000
      5       0.2670      1.00000
      6       1.1618      1.00000
      7       2.9786     -0.00986
      8       3.7667     -0.00000
      9       4.5117     -0.00000
     10       5.3005     -0.00000
     11       6.0370     -0.00000
     12       7.4202     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4026      1.00000
      2      -4.2367      1.00000
      3      -2.1370      1.00000
      4      -0.4684      1.00000
      5       0.2670      1.00000
      6       1.1618      1.00000
      7       2.9786     -0.00986
      8       3.7667     -0.00000
      9       4.5117     -0.00000
     10       5.3005     -0.00000
     11       6.0370     -0.00000
     12       7.4192     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.4026      1.00000
      2      -4.2367      1.00000
      3      -2.1370      1.00000
      4      -0.4684      1.00000
      5       0.2670      1.00000
      6       1.1618      1.00000
      7       2.9786     -0.00986
      8       3.7667     -0.00000
      9       4.5117     -0.00000
     10       5.3005     -0.00000
     11       6.0370     -0.00000
     12       7.4025     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.4026      1.00000
      2      -4.2367      1.00000
      3      -2.1370      1.00000
      4      -0.4684      1.00000
      5       0.2670      1.00000
      6       1.1618      1.00000
      7       2.9786     -0.00986
      8       3.7667     -0.00000
      9       4.5117     -0.00000
     10       5.3005     -0.00000
     11       6.0370     -0.00000
     12       7.4393     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4026      1.00000
      2      -4.2367      1.00000
      3      -2.1370      1.00000
      4      -0.4684      1.00000
      5       0.2670      1.00000
      6       1.1618      1.00000
      7       2.9786     -0.00986
      8       3.7667     -0.00000
      9       4.5117     -0.00000
     10       5.3005     -0.00000
     11       6.0370     -0.00000
     12       7.4168     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.4026      1.00000
      2      -4.2367      1.00000
      3      -2.1370      1.00000
      4      -0.4684      1.00000
      5       0.2670      1.00000
      6       1.1618      1.00000
      7       2.9786     -0.00986
      8       3.7667     -0.00000
      9       4.5117     -0.00000
     10       5.3005     -0.00000
     11       6.0370     -0.00000
     12       7.4189     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.2248      1.00000
      2      -1.1674      1.00000
      3      -1.1613      1.00000
      4      -0.1634      1.00000
      5      -0.1330      1.00000
      6      -0.0706      1.00000
      7       1.6883      1.00000
      8       1.7115      1.00000
      9       3.1827     -0.00012
     10       4.7635     -0.00000
     11       4.9952     -0.00000
     12       5.0222     -0.00000
 Fermi energy:         2.5915222825

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1839      1.00000
      2     -10.0239      1.00000
      3      -7.9554      1.00000
      4      -5.2700      1.00000
      5      -1.8794      1.00000
      6       2.1109      1.00176
      7       4.5412     -0.00000
      8       6.5393     -0.00000
      9       6.7469     -0.00000
     10      10.8076      0.00000
     11      10.9110      0.00000
     12      15.6987      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3505      1.00000
      2      -9.1888      1.00000
      3      -7.1126      1.00000
      4      -4.4219      1.00000
      5      -1.0520      1.00000
      6       2.8760     -0.03095
      7       5.2317     -0.00000
      8       7.2019     -0.00000
      9       7.3846     -0.00000
     10       9.2363      0.00000
     11      10.0324      0.00000
     12      11.4791      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3505      1.00000
      2      -9.1888      1.00000
      3      -7.1126      1.00000
      4      -4.4219      1.00000
      5      -1.0520      1.00000
      6       2.8760     -0.03095
      7       5.2317     -0.00000
      8       7.2019     -0.00000
      9       7.3846     -0.00000
     10       9.2363      0.00000
     11      10.0324      0.00000
     12      11.4791      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3505      1.00000
      2      -9.1888      1.00000
      3      -7.1126      1.00000
      4      -4.4219      1.00000
      5      -1.0520      1.00000
      6       2.8760     -0.03095
      7       5.2317     -0.00000
      8       7.2019     -0.00000
      9       7.3846     -0.00000
     10       9.2363      0.00000
     11      10.0324      0.00000
     12      11.4791      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8464      1.00000
      2      -6.6754      1.00000
      3      -4.5723      1.00000
      4      -1.9029      1.00000
      5       1.2530      1.00000
      6       2.2825      1.02546
      7       3.4418     -0.00000
      8       5.2149     -0.00000
      9       5.4298     -0.00000
     10       7.3702     -0.00000
     11       7.7907     -0.00000
     12      10.4826      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8464      1.00000
      2      -6.6754      1.00000
      3      -4.5723      1.00000
      4      -1.9029      1.00000
      5       1.2530      1.00000
      6       2.2825      1.02546
      7       3.4418     -0.00000
      8       5.2149     -0.00000
      9       5.4298     -0.00000
     10       7.3702     -0.00000
     11       7.7907     -0.00000
     12      10.3152      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8464      1.00000
      2      -6.6754      1.00000
      3      -4.5723      1.00000
      4      -1.9029      1.00000
      5       1.2530      1.00000
      6       2.2825      1.02546
      7       3.4418     -0.00000
      8       5.2149     -0.00000
      9       5.4298     -0.00000
     10       7.3702     -0.00000
     11       7.7907     -0.00000
     12      10.4626      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6898      1.00000
      2      -3.6412      1.00000
      3      -2.5226      1.00000
      4      -2.4766      1.00000
      5      -0.7005      1.00000
      6       0.1557      1.00000
      7       2.2891      1.02708
      8       2.6451      0.28468
      9       5.2821     -0.00000
     10       5.6730     -0.00000
     11       8.3745      0.00000
     12       9.4207      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6898      1.00000
      2      -3.6412      1.00000
      3      -2.5226      1.00000
      4      -2.4766      1.00000
      5      -0.7005      1.00000
      6       0.1557      1.00000
      7       2.2891      1.02707
      8       2.6451      0.28462
      9       5.2821     -0.00000
     10       5.6730     -0.00000
     11       8.3745      0.00000
     12       9.1519      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6898      1.00000
      2      -3.6412      1.00000
      3      -2.5226      1.00000
      4      -2.4766      1.00000
      5      -0.7005      1.00000
      6       0.1557      1.00000
      7       2.2891      1.02707
      8       2.6451      0.28459
      9       5.2821     -0.00000
     10       5.6730     -0.00000
     11       8.3745      0.00000
     12       9.0164      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6812      1.00000
      2      -7.5151      1.00000
      3      -5.4198      1.00000
      4      -2.7315      1.00000
      5       0.5899      1.00000
      6       4.2187     -0.00000
      7       5.8498     -0.00000
      8       6.3156     -0.00000
      9       6.8916     -0.00000
     10       7.1589     -0.00000
     11       7.2779     -0.00000
     12       8.7448      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6812      1.00000
      2      -7.5151      1.00000
      3      -5.4198      1.00000
      4      -2.7315      1.00000
      5       0.5899      1.00000
      6       4.2187     -0.00000
      7       5.8498     -0.00000
      8       6.3156     -0.00000
      9       6.8916     -0.00000
     10       7.1589     -0.00000
     11       7.2779     -0.00000
     12       8.7448      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6812      1.00000
      2      -7.5151      1.00000
      3      -5.4198      1.00000
      4      -2.7315      1.00000
      5       0.5899      1.00000
      6       4.2187     -0.00000
      7       5.8498     -0.00000
      8       6.3156     -0.00000
      9       6.8916     -0.00000
     10       7.1589     -0.00000
     11       7.2779     -0.00000
     12       8.7448      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3274      1.00000
      2      -4.1566      1.00000
      3      -2.0529      1.00000
      4      -0.3876      1.00000
      5       0.3470      1.00000
      6       1.2777      1.00000
      7       3.0428     -0.00324
      8       3.8477     -0.00000
      9       4.6094     -0.00000
     10       5.3800     -0.00000
     11       6.1370     -0.00000
     12       7.6038     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3274      1.00000
      2      -4.1566      1.00000
      3      -2.0529      1.00000
      4      -0.3876      1.00000
      5       0.3470      1.00000
      6       1.2777      1.00000
      7       3.0428     -0.00324
      8       3.8477     -0.00000
      9       4.6094     -0.00000
     10       5.3800     -0.00000
     11       6.1370     -0.00000
     12       7.6039     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3274      1.00000
      2      -4.1566      1.00000
      3      -2.0529      1.00000
      4      -0.3876      1.00000
      5       0.3470      1.00000
      6       1.2777      1.00000
      7       3.0428     -0.00324
      8       3.8477     -0.00000
      9       4.6094     -0.00000
     10       5.3800     -0.00000
     11       6.1370     -0.00000
     12       7.6050     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3274      1.00000
      2      -4.1566      1.00000
      3      -2.0529      1.00000
      4      -0.3876      1.00000
      5       0.3470      1.00000
      6       1.2777      1.00000
      7       3.0428     -0.00324
      8       3.8477     -0.00000
      9       4.6094     -0.00000
     10       5.3800     -0.00000
     11       6.1370     -0.00000
     12       7.6050     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3274      1.00000
      2      -4.1566      1.00000
      3      -2.0529      1.00000
      4      -0.3876      1.00000
      5       0.3470      1.00000
      6       1.2777      1.00000
      7       3.0428     -0.00324
      8       3.8477     -0.00000
      9       4.6094     -0.00000
     10       5.3800     -0.00000
     11       6.1370     -0.00000
     12       7.6044     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3274      1.00000
      2      -4.1566      1.00000
      3      -2.0529      1.00000
      4      -0.3876      1.00000
      5       0.3470      1.00000
      6       1.2777      1.00000
      7       3.0428     -0.00324
      8       3.8477     -0.00000
      9       4.6094     -0.00000
     10       5.3800     -0.00000
     11       6.1370     -0.00000
     12       7.6172     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1794      1.00000
      2      -1.0878      1.00000
      3      -1.0833      1.00000
      4      -0.0787      1.00000
      5      -0.0534      1.00000
      6      -0.0292      1.00000
      7       1.7394      1.00000
      8       1.7570      1.00000
      9       3.2609     -0.00001
     10       4.8640     -0.00000
     11       5.1164     -0.00000
     12       5.1537     -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  -0.009  -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
115.876 -61.889  -0.000  -0.235   0.000   0.000   0.002  -0.000
-61.889  33.056   0.000   0.116  -0.000  -0.000   0.000   0.000
 -0.000   0.000   2.070  -0.000  -0.000  -0.321   0.000   0.000
 -0.235   0.116  -0.000   1.690   0.000   0.000  -0.259  -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
  0.002   0.000   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
 -0.041   0.016   0.000   0.134   0.000  -0.000  -0.020  -0.000
  0.016  -0.005  -0.000  -0.071  -0.000   0.000   0.011   0.000
  0.000  -0.000   0.015   0.000   0.000  -0.002  -0.000  -0.000
  0.134  -0.071   0.000   0.162  -0.000  -0.000  -0.023  -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
 -0.020   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     17.8686: real time     17.9919
    FORNL :  cpu time      0.3099: real time      0.3138
    FORCOR:  cpu time      1.8775: real time      1.8871
    OFIELD:  cpu time      0.0005: 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
 -----------------------------------------------------------------------------------------------
   0.206E-05 -.834E-05 0.153E+03   0.408E-13 0.246E-13 -.152E+03   -.191E-05 0.839E-05 -.944E+00
   0.292E-05 0.469E-05 0.482E+02   -.110E-12 -.652E-13 -.493E+02   -.293E-05 -.444E-05 0.119E+01
   -.941E-05 -.430E-05 -.493E+02   0.116E-12 0.715E-13 0.503E+02   0.106E-04 0.217E-05 -.102E+01
   -.628E-05 -.490E-05 -.152E+03   -.467E-13 -.261E-13 0.151E+03   0.787E-05 0.459E-05 0.753E+00
 -----------------------------------------------------------------------------------------------
   -.130E-04 -.143E-04 0.983E-02   0.721E-15 0.484E-14 0.000E+00   0.136E-04 0.107E-04 -.163E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000001     -0.113381
      1.42873      0.82488      2.33311        -0.000001      0.000001      0.080537
      2.85746      1.64976      4.74848         0.000001     -0.000001      0.016623
      0.00000      0.00000      7.12270         0.000001      0.000000      0.016221
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000003     -0.007103


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08791386 eV

  energy  without entropy=      -11.09554354  energy(sigma->0) =      -11.09045709
 
 d Force = 0.5211628E-03[ 0.254E-03, 0.788E-03]  d Energy = 0.5784205E-03-0.573E-04
 d Force = 0.1133453E+01[ 0.113E+01, 0.114E+01]  d Ewald  = 0.1133454E+01-0.404E-06


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


    POTLOK:  cpu time      1.8833: real time      1.8930


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.260E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.4485
 eigenvalue spectrum of G is  4.4485


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


    WAVPRE:  cpu time      0.0053: real time      0.0720
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0155: real time      0.0156
    POTLOK:  cpu time      1.8849: real time      1.8953
    EDDIAG:  cpu time     21.7210: real time     21.8811
    CHARGE:  cpu time      0.0878: real time      0.0887
 writing wavefunctions
     LOOP+:  cpu time    331.4737: real time    334.0975


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


    POTLOK:  cpu time      0.6433: real time      0.6482
    SETDIJ:  cpu time      1.2265: real time      1.2315
    TRIAL :  cpu time     22.1232: real time     22.2926
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0885: real time      0.0894
    --------------------------------------------
      LOOP:  cpu time     24.0844: real time     24.2653

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1242438E-03  (-0.8276979E-04)
 number of electron      12.0000000 magnetization       0.2304013
 augmentation part       -0.0034734 magnetization       0.0002648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.08577065
  -Hartree energ DENC   =      -485.36378814
  -exchange      EXHF   =        26.36878408
  -V(xc)+E(xc)   XCENC  =       -66.95147982
  PAW double counting   =     83148.90908054   -83068.14226706
  entropy T*S    EENTRO =         0.00766071
  eigenvalues    EBANDS =       -34.91097596
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08778051 eV

  energy without entropy =      -11.09544122  energy(sigma->0) =      -11.09033408
  exchange ACFDT corr.  =         0.00299659  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6445: real time      0.6495
    SETDIJ:  cpu time      1.2263: real time      1.2314
    TRIAL :  cpu time     22.1640: real time     22.3315
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0879: real time      0.0889
    --------------------------------------------
      LOOP:  cpu time     24.1242: real time     24.3026

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7177249E-04  (-0.8104761E-04)
 number of electron      12.0000000 magnetization       0.2304236
 augmentation part       -0.0034670 magnetization       0.0002625

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.08577065
  -Hartree energ DENC   =      -485.33282200
  -exchange      EXHF   =        26.36865467
  -V(xc)+E(xc)   XCENC  =       -66.95151334
  PAW double counting   =     83154.64408165   -83073.87727075
  entropy T*S    EENTRO =         0.00765721
  eigenvalues    EBANDS =       -34.94184701
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08785228 eV

  energy without entropy =      -11.09550949  energy(sigma->0) =      -11.09040469
  exchange ACFDT corr.  =         0.00299768  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6437: real time      0.6488
    SETDIJ:  cpu time      1.2285: real time      1.2335
    TRIAL :  cpu time     22.1610: real time     22.3303
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0884: real time      0.0893
    --------------------------------------------
      LOOP:  cpu time     24.1236: real time     24.3038

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6587571E-04  (-0.5123143E-04)
 number of electron      12.0000000 magnetization       0.2304516
 augmentation part       -0.0034606 magnetization       0.0002602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.08577065
  -Hartree energ DENC   =      -485.31437307
  -exchange      EXHF   =        26.36854659
  -V(xc)+E(xc)   XCENC  =       -66.95153581
  PAW double counting   =     83163.37672297   -83082.60989133
  entropy T*S    EENTRO =         0.00765256
  eigenvalues    EBANDS =       -34.96024853
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08791816 eV

  energy without entropy =      -11.09557072  energy(sigma->0) =      -11.09046901
  exchange ACFDT corr.  =         0.00299448  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6435: real time      0.6485
    SETDIJ:  cpu time      1.2274: real time      1.2323
    TRIAL :  cpu time     22.0677: real time     22.2363
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0886: real time      0.0896
    --------------------------------------------
      LOOP:  cpu time     24.0286: real time     24.2082

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4050328E-04  (-0.2786554E-04)
 number of electron      12.0000000 magnetization       0.2304715
 augmentation part       -0.0034546 magnetization       0.0002580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.08577065
  -Hartree energ DENC   =      -485.32137954
  -exchange      EXHF   =        26.36851728
  -V(xc)+E(xc)   XCENC  =       -66.95153632
  PAW double counting   =     83173.49395701   -83092.72713574
  entropy T*S    EENTRO =         0.00764900
  eigenvalues    EBANDS =       -34.95323773
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08795866 eV

  energy without entropy =      -11.09560766  energy(sigma->0) =      -11.09050833
  exchange ACFDT corr.  =         0.00299224  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6439: real time      0.6487
    SETDIJ:  cpu time      1.2287: real time      1.2337
    TRIAL :  cpu time     22.0733: real time     22.2419
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0885: real time      0.0893
    --------------------------------------------
      LOOP:  cpu time     24.0357: real time     24.2149

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2176326E-04  (-0.1471916E-04)
 number of electron      12.0000000 magnetization       0.2304759
 augmentation part       -0.0034492 magnetization       0.0002559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.08577065
  -Hartree energ DENC   =      -485.33770231
  -exchange      EXHF   =        26.36852838
  -V(xc)+E(xc)   XCENC  =       -66.95153022
  PAW double counting   =     83184.15079350   -83103.38400078
  entropy T*S    EENTRO =         0.00764783
  eigenvalues    EBANDS =       -34.93692181
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08798042 eV

  energy without entropy =      -11.09562825  energy(sigma->0) =      -11.09052970
  exchange ACFDT corr.  =         0.00299032  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6436: real time      0.6485
    SETDIJ:  cpu time      1.2250: real time      1.2300
    TRIAL :  cpu time     22.0843: real time     22.2530
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0885: real time      0.0894
    --------------------------------------------
      LOOP:  cpu time     24.0428: real time     24.2224

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1175792E-04  (-0.8658287E-05)
 number of electron      12.0000000 magnetization       0.2304694
 augmentation part       -0.0034444 magnetization       0.0002539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.08577065
  -Hartree energ DENC   =      -485.34550013
  -exchange      EXHF   =        26.36853194
  -V(xc)+E(xc)   XCENC  =       -66.95152993
  PAW double counting   =     83194.42358734   -83113.65680189
  entropy T*S    EENTRO =         0.00764867
  eigenvalues    EBANDS =       -34.92913114
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08799218 eV

  energy without entropy =      -11.09564085  energy(sigma->0) =      -11.09054174
  exchange ACFDT corr.  =         0.00298932  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6433: real time      0.6482
    SETDIJ:  cpu time      1.2295: real time      1.2345
    TRIAL :  cpu time     22.0873: real time     22.2535
    CORREC:  cpu time      0.0008: real time      0.0008
    EDDIAG:  cpu time     21.7079: real time     21.8664
    CHARGE:  cpu time      0.0879: real time      0.0888
    --------------------------------------------
      LOOP:  cpu time     45.7576: real time     46.0930

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7133945E-05  (-0.5329828E-05)
 number of electron      12.0000000 magnetization       0.2304620
 augmentation part       -0.0034405 magnetization       0.0002524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       254.08577065
  -Hartree energ DENC   =      -485.34229245
  -exchange      EXHF   =        26.36850062
  -V(xc)+E(xc)   XCENC  =       -66.95153713
  PAW double counting   =     83203.96561408   -83123.19884771
  entropy T*S    EENTRO =         0.00765035
  eigenvalues    EBANDS =       -34.93230529
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08799932 eV

  energy without entropy =      -11.09564967  energy(sigma->0) =      -11.09054943
  exchange ACFDT corr.  =         0.00298922  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1407


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5649       2 -70.3294       3 -70.3464       4 -70.6056
 
 
 
 E-fermi :   2.5899     XC(G=0):  -4.8044     alpha+bet : -8.1680

 Fermi energy:         2.5899046375

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2726      1.00000
      2     -10.1314      1.00000
      3      -8.0809      1.00000
      4      -5.4992      1.00000
      5      -2.1129      1.00000
      6       1.4208      1.00000
      7       4.4316     -0.00000
      8       6.4701     -0.00000
      9       6.6054     -0.00000
     10      10.7029      0.00000
     11      10.8303      0.00000
     12      15.6614      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4362      1.00000
      2      -9.2915      1.00000
      3      -7.2281      1.00000
      4      -4.6339      1.00000
      5      -1.2518      1.00000
      6       2.2862      1.02683
      7       5.1426     -0.00000
      8       7.1470     -0.00000
      9       7.2648     -0.00000
     10       9.1886      0.00000
     11       9.9783      0.00000
     12      11.4059      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4362      1.00000
      2      -9.2915      1.00000
      3      -7.2281      1.00000
      4      -4.6339      1.00000
      5      -1.2518      1.00000
      6       2.2862      1.02683
      7       5.1426     -0.00000
      8       7.1470     -0.00000
      9       7.2648     -0.00000
     10       9.1886      0.00000
     11       9.9783      0.00000
     12      11.4059      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4362      1.00000
      2      -9.2915      1.00000
      3      -7.2281      1.00000
      4      -4.6339      1.00000
      5      -1.2518      1.00000
      6       2.2862      1.02683
      7       5.1426     -0.00000
      8       7.1470     -0.00000
      9       7.2648     -0.00000
     10       9.1886      0.00000
     11       9.9783      0.00000
     12      11.4059      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.9244      1.00000
      2      -6.7673      1.00000
      3      -4.6672      1.00000
      4      -2.0810      1.00000
      5       1.1527      1.00000
      6       2.1844      1.00724
      7       3.3692     -0.00000
      8       4.8995     -0.00000
      9       5.3617     -0.00000
     10       7.3309     -0.00000
     11       7.6835     -0.00000
     12      10.3644      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9244      1.00000
      2      -6.7673      1.00000
      3      -4.6672      1.00000
      4      -2.0810      1.00000
      5       1.1527      1.00000
      6       2.1844      1.00724
      7       3.3692     -0.00000
      8       4.8995     -0.00000
      9       5.3617     -0.00000
     10       7.3309     -0.00000
     11       7.6835     -0.00000
     12      10.1865      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9244      1.00000
      2      -6.7673      1.00000
      3      -4.6672      1.00000
      4      -2.0810      1.00000
      5       1.1527      1.00000
      6       2.1844      1.00724
      7       3.3692     -0.00000
      8       4.8995     -0.00000
      9       5.3617     -0.00000
     10       7.3309     -0.00000
     11       7.6835     -0.00000
     12      10.4027      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7458      1.00000
      2      -3.7197      1.00000
      3      -2.5898      1.00000
      4      -2.5690      1.00000
      5      -0.7728      1.00000
      6       0.0882      1.00000
      7       2.1882      1.00778
      8       2.4109      1.01034
      9       5.1972     -0.00000
     10       5.5748     -0.00000
     11       8.1869      0.00000
     12       8.8240      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7458      1.00000
      2      -3.7197      1.00000
      3      -2.5898      1.00000
      4      -2.5690      1.00000
      5      -0.7728      1.00000
      6       0.0882      1.00000
      7       2.1882      1.00778
      8       2.4109      1.01034
      9       5.1972     -0.00000
     10       5.5748     -0.00000
     11       8.1869      0.00000
     12       8.8240      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7458      1.00000
      2      -3.7197      1.00000
      3      -2.5898      1.00000
      4      -2.5690      1.00000
      5      -0.7728      1.00000
      6       0.0882      1.00000
      7       2.1882      1.00778
      8       2.4109      1.01034
      9       5.1972     -0.00000
     10       5.5748     -0.00000
     11       8.1869      0.00000
     12       8.8240      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7614      1.00000
      2      -7.6096      1.00000
      3      -5.5191      1.00000
      4      -2.9147      1.00000
      5       0.4481      1.00000
      6       3.8228     -0.00000
      7       5.7844     -0.00000
      8       6.2585     -0.00000
      9       6.8540     -0.00000
     10       7.1053     -0.00000
     11       7.2134     -0.00000
     12       8.7088      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7614      1.00000
      2      -7.6096      1.00000
      3      -5.5191      1.00000
      4      -2.9147      1.00000
      5       0.4481      1.00000
      6       3.8228     -0.00000
      7       5.7844     -0.00000
      8       6.2585     -0.00000
      9       6.8540     -0.00000
     10       7.1053     -0.00000
     11       7.2134     -0.00000
     12       8.7088      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7614      1.00000
      2      -7.6096      1.00000
      3      -5.5191      1.00000
      4      -2.9147      1.00000
      5       0.4481      1.00000
      6       3.8228     -0.00000
      7       5.7844     -0.00000
      8       6.2585     -0.00000
      9       6.8540     -0.00000
     10       7.1053     -0.00000
     11       7.2134     -0.00000
     12       8.7088      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3984      1.00000
      2      -4.2386      1.00000
      3      -2.1337      1.00000
      4      -0.4645      1.00000
      5       0.2656      1.00000
      6       1.1603      1.00000
      7       2.9812     -0.00919
      8       3.7681     -0.00000
      9       4.5143     -0.00000
     10       5.2994     -0.00000
     11       6.0352     -0.00000
     12       7.3919     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3984      1.00000
      2      -4.2386      1.00000
      3      -2.1337      1.00000
      4      -0.4645      1.00000
      5       0.2656      1.00000
      6       1.1603      1.00000
      7       2.9812     -0.00919
      8       3.7681     -0.00000
      9       4.5143     -0.00000
     10       5.2994     -0.00000
     11       6.0352     -0.00000
     12       7.3910     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3984      1.00000
      2      -4.2386      1.00000
      3      -2.1337      1.00000
      4      -0.4645      1.00000
      5       0.2656      1.00000
      6       1.1603      1.00000
      7       2.9812     -0.00919
      8       3.7681     -0.00000
      9       4.5143     -0.00000
     10       5.2994     -0.00000
     11       6.0352     -0.00000
     12       7.3762     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3984      1.00000
      2      -4.2386      1.00000
      3      -2.1337      1.00000
      4      -0.4645      1.00000
      5       0.2656      1.00000
      6       1.1603      1.00000
      7       2.9812     -0.00919
      8       3.7681     -0.00000
      9       4.5143     -0.00000
     10       5.2994     -0.00000
     11       6.0352     -0.00000
     12       7.4093     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3984      1.00000
      2      -4.2386      1.00000
      3      -2.1337      1.00000
      4      -0.4645      1.00000
      5       0.2656      1.00000
      6       1.1603      1.00000
      7       2.9812     -0.00919
      8       3.7681     -0.00000
      9       4.5143     -0.00000
     10       5.2994     -0.00000
     11       6.0352     -0.00000
     12       7.3889     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3984      1.00000
      2      -4.2386      1.00000
      3      -2.1337      1.00000
      4      -0.4645      1.00000
      5       0.2656      1.00000
      6       1.1603      1.00000
      7       2.9812     -0.00919
      8       3.7681     -0.00000
      9       4.5143     -0.00000
     10       5.2994     -0.00000
     11       6.0352     -0.00000
     12       7.3908     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.2213      1.00000
      2      -1.1628      1.00000
      3      -1.1567      1.00000
      4      -0.1642      1.00000
      5      -0.1351      1.00000
      6      -0.0730      1.00000
      7       1.6920      1.00000
      8       1.7145      1.00000
      9       3.1857     -0.00011
     10       4.7624     -0.00000
     11       4.9934     -0.00000
     12       5.0195     -0.00000
 Fermi energy:         2.5899046375

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1793      1.00000
      2     -10.0252      1.00000
      3      -7.9517      1.00000
      4      -5.2707      1.00000
      5      -1.8786      1.00000
      6       2.1081      1.00172
      7       4.5403     -0.00000
      8       6.5382     -0.00000
      9       6.7456     -0.00000
     10      10.8060      0.00000
     11      10.9104      0.00000
     12      15.7030      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3459      1.00000
      2      -9.1902      1.00000
      3      -7.1088      1.00000
      4      -4.4226      1.00000
      5      -1.0512      1.00000
      6       2.8732     -0.03113
      7       5.2307     -0.00000
      8       7.2010     -0.00000
      9       7.3833     -0.00000
     10       9.2404      0.00000
     11      10.0307      0.00000
     12      11.4719      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3459      1.00000
      2      -9.1902      1.00000
      3      -7.1088      1.00000
      4      -4.4226      1.00000
      5      -1.0512      1.00000
      6       2.8732     -0.03113
      7       5.2307     -0.00000
      8       7.2010     -0.00000
      9       7.3833     -0.00000
     10       9.2404      0.00000
     11      10.0307      0.00000
     12      11.4719      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3459      1.00000
      2      -9.1902      1.00000
      3      -7.1088      1.00000
      4      -4.4226      1.00000
      5      -1.0512      1.00000
      6       2.8732     -0.03113
      7       5.2307     -0.00000
      8       7.2010     -0.00000
      9       7.3833     -0.00000
     10       9.2404      0.00000
     11      10.0307      0.00000
     12      11.4719      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8418      1.00000
      2      -6.6769      1.00000
      3      -4.5684      1.00000
      4      -1.9033      1.00000
      5       1.2544      1.00000
      6       2.2863      1.02669
      7       3.4398     -0.00000
      8       5.2130     -0.00000
      9       5.4326     -0.00000
     10       7.3691     -0.00000
     11       7.7902     -0.00000
     12      10.4124      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8418      1.00000
      2      -6.6769      1.00000
      3      -4.5684      1.00000
      4      -1.9033      1.00000
      5       1.2544      1.00000
      6       2.2863      1.02669
      7       3.4398     -0.00000
      8       5.2130     -0.00000
      9       5.4326     -0.00000
     10       7.3691     -0.00000
     11       7.7902     -0.00000
     12      10.1745      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8418      1.00000
      2      -6.6769      1.00000
      3      -4.5684      1.00000
      4      -1.9033      1.00000
      5       1.2544      1.00000
      6       2.2863      1.02669
      7       3.4398     -0.00000
      8       5.2130     -0.00000
      9       5.4326     -0.00000
     10       7.3691     -0.00000
     11       7.7902     -0.00000
     12      10.3843      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6858      1.00000
      2      -3.6359      1.00000
      3      -2.5245      1.00000
      4      -2.4778      1.00000
      5      -0.6963      1.00000
      6       0.1591      1.00000
      7       2.2879      1.02719
      8       2.6455      0.27681
      9       5.2827     -0.00000
     10       5.6737     -0.00000
     11       8.3720      0.00000
     12       9.2907      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6858      1.00000
      2      -3.6359      1.00000
      3      -2.5245      1.00000
      4      -2.4778      1.00000
      5      -0.6963      1.00000
      6       0.1591      1.00000
      7       2.2879      1.02719
      8       2.6455      0.27677
      9       5.2827     -0.00000
     10       5.6737     -0.00000
     11       8.3720      0.00000
     12       9.0952      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6858      1.00000
      2      -3.6359      1.00000
      3      -2.5245      1.00000
      4      -2.4778      1.00000
      5      -0.6963      1.00000
      6       0.1591      1.00000
      7       2.2879      1.02719
      8       2.6456      0.27674
      9       5.2827     -0.00000
     10       5.6737     -0.00000
     11       8.3720      0.00000
     12       9.0150      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6766      1.00000
      2      -7.5165      1.00000
      3      -5.4160      1.00000
      4      -2.7321      1.00000
      5       0.5906      1.00000
      6       4.2170     -0.00000
      7       5.8520     -0.00000
      8       6.3194     -0.00000
      9       6.8921     -0.00000
     10       7.1575     -0.00000
     11       7.2758     -0.00000
     12       8.7447      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6766      1.00000
      2      -7.5165      1.00000
      3      -5.4160      1.00000
      4      -2.7321      1.00000
      5       0.5906      1.00000
      6       4.2170     -0.00000
      7       5.8520     -0.00000
      8       6.3194     -0.00000
      9       6.8921     -0.00000
     10       7.1575     -0.00000
     11       7.2758     -0.00000
     12       8.7447      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6766      1.00000
      2      -7.5165      1.00000
      3      -5.4160      1.00000
      4      -2.7321      1.00000
      5       0.5906      1.00000
      6       4.2170     -0.00000
      7       5.8520     -0.00000
      8       6.3194     -0.00000
      9       6.8921     -0.00000
     10       7.1575     -0.00000
     11       7.2758     -0.00000
     12       8.7447      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3228      1.00000
      2      -4.1582      1.00000
      3      -2.0490      1.00000
      4      -0.3832      1.00000
      5       0.3460      1.00000
      6       1.2770      1.00000
      7       3.0457     -0.00294
      8       3.8496     -0.00000
      9       4.6124     -0.00000
     10       5.3795     -0.00000
     11       6.1357     -0.00000
     12       7.5978     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3228      1.00000
      2      -4.1582      1.00000
      3      -2.0490      1.00000
      4      -0.3832      1.00000
      5       0.3460      1.00000
      6       1.2770      1.00000
      7       3.0457     -0.00294
      8       3.8496     -0.00000
      9       4.6124     -0.00000
     10       5.3795     -0.00000
     11       6.1357     -0.00000
     12       7.5980     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3228      1.00000
      2      -4.1582      1.00000
      3      -2.0490      1.00000
      4      -0.3832      1.00000
      5       0.3460      1.00000
      6       1.2770      1.00000
      7       3.0457     -0.00294
      8       3.8496     -0.00000
      9       4.6124     -0.00000
     10       5.3795     -0.00000
     11       6.1357     -0.00000
     12       7.5991     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3228      1.00000
      2      -4.1582      1.00000
      3      -2.0490      1.00000
      4      -0.3832      1.00000
      5       0.3460      1.00000
      6       1.2770      1.00000
      7       3.0457     -0.00294
      8       3.8496     -0.00000
      9       4.6124     -0.00000
     10       5.3795     -0.00000
     11       6.1357     -0.00000
     12       7.5991     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3228      1.00000
      2      -4.1582      1.00000
      3      -2.0490      1.00000
      4      -0.3832      1.00000
      5       0.3460      1.00000
      6       1.2770      1.00000
      7       3.0457     -0.00294
      8       3.8496     -0.00000
      9       4.6124     -0.00000
     10       5.3795     -0.00000
     11       6.1357     -0.00000
     12       7.5984     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3228      1.00000
      2      -4.1582      1.00000
      3      -2.0490      1.00000
      4      -0.3832      1.00000
      5       0.3460      1.00000
      6       1.2770      1.00000
      7       3.0457     -0.00294
      8       3.8496     -0.00000
      9       4.6124     -0.00000
     10       5.3795     -0.00000
     11       6.1357     -0.00000
     12       7.6114     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1760      1.00000
      2      -1.0827      1.00000
      3      -1.0781      1.00000
      4      -0.0791      1.00000
      5      -0.0549      1.00000
      6      -0.0318      1.00000
      7       1.7435      1.00000
      8       1.7607      1.00000
      9       3.2640     -0.00001
     10       4.8629     -0.00000
     11       5.1163     -0.00000
     12       5.1521     -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  -0.009  -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
115.900 -61.902  -0.000  -0.236   0.000   0.000   0.002  -0.000
-61.902  33.063   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   1.689   0.000   0.000  -0.259  -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
  0.002   0.000   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
 -0.050   0.021  -0.000   0.135   0.000   0.000  -0.021  -0.000
  0.021  -0.008   0.000  -0.072  -0.000  -0.000   0.011   0.000
 -0.000   0.000   0.016   0.000   0.000  -0.002  -0.000  -0.000
  0.135  -0.072   0.000   0.162  -0.000   0.000  -0.023  -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  -0.023   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     17.8307: real time     17.9524
    FORNL :  cpu time      0.3096: real time      0.3135
    FORCOR:  cpu time      1.8764: real time      1.8861
    OFIELD:  cpu time      0.0004: real time      0.0005

 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
 -----------------------------------------------------------------------------------------------
   0.163E-05 -.453E-05 0.153E+03   0.410E-13 0.247E-13 -.152E+03   -.753E-06 0.385E-05 -.943E+00
   -.192E-05 -.850E-06 0.482E+02   -.109E-12 -.645E-13 -.493E+02   0.130E-05 0.155E-05 0.121E+01
   -.277E-05 0.366E-05 -.492E+02   0.110E-12 0.685E-13 0.502E+02   0.433E-05 -.768E-05 -.104E+01
   -.361E-05 0.185E-06 -.152E+03   -.408E-13 -.238E-13 0.151E+03   0.467E-05 -.842E-06 0.758E+00
 -----------------------------------------------------------------------------------------------
   -.842E-05 -.209E-05 0.101E-01   0.721E-15 0.484E-14 0.284E-13   0.956E-05 -.312E-05 -.180E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000001     -0.114071
      1.42873      0.82488      2.33311        -0.000002      0.000002      0.086033
      2.85746      1.64976      4.75164         0.000001     -0.000003      0.008194
      0.00000      0.00000      7.12450         0.000000      0.000000      0.019844
 -----------------------------------------------------------------------------------
    total drift:                                0.000002     -0.000005     -0.008802


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08799932 eV

  energy  without entropy=      -11.09564967  energy(sigma->0) =      -11.09054943
 
 d Force = 0.7174713E-04[ 0.617E-04, 0.818E-04]  d Energy = 0.8545807E-04-0.137E-04
 d Force = 0.4312440E+00[ 0.431E+00, 0.431E+00]  d Ewald  = 0.4312440E+00-0.109E-07


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


    POTLOK:  cpu time      1.8853: real time      1.8953


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.222E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.9628
 eigenvalue spectrum of G is  4.9628


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


    WAVPRE:  cpu time      0.0053: real time      0.0548
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0156: real time      0.0157
    POTLOK:  cpu time      1.8843: real time      1.8944
    EDDIAG:  cpu time     21.6841: real time     21.8427
    CHARGE:  cpu time      0.0880: real time      0.0889
 writing wavefunctions
     LOOP+:  cpu time    235.9737: real time    237.8332


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


    POTLOK:  cpu time      0.6449: real time      0.6499
    SETDIJ:  cpu time      1.2283: real time      1.2334
    TRIAL :  cpu time     22.0562: real time     22.2245
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0898: real time      0.0907
    --------------------------------------------
      LOOP:  cpu time     24.0221: real time     24.2021

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1213877E-04  (-0.1181578E-04)
 number of electron      12.0000000 magnetization       0.2306048
 augmentation part       -0.0034466 magnetization       0.0002522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       253.93602238
  -Hartree energ DENC   =      -485.24814123
  -exchange      EXHF   =        26.36791965
  -V(xc)+E(xc)   XCENC  =       -66.95173530
  PAW double counting   =     83208.66060160   -83127.89377064
  entropy T*S    EENTRO =         0.00767423
  eigenvalues    EBANDS =       -34.87600613
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08800432 eV

  energy without entropy =      -11.09567855  energy(sigma->0) =      -11.09056240
  exchange ACFDT corr.  =         0.00300574  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6431: real time      0.6481
    SETDIJ:  cpu time      1.2295: real time      1.2346
    TRIAL :  cpu time     21.9894: real time     22.1540
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.7131: real time     21.8718
    CHARGE:  cpu time      0.0882: real time      0.0890
    --------------------------------------------
      LOOP:  cpu time     45.6650: real time     45.9992

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9163938E-05  (-0.8443761E-05)
 number of electron      12.0000000 magnetization       0.2305934
 augmentation part       -0.0034445 magnetization       0.0002512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       253.93602238
  -Hartree energ DENC   =      -485.20905833
  -exchange      EXHF   =        26.36744543
  -V(xc)+E(xc)   XCENC  =       -66.95182074
  PAW double counting   =     83211.14712588   -83130.38029492
  entropy T*S    EENTRO =         0.00767535
  eigenvalues    EBANDS =       -34.91476612
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08801348 eV

  energy without entropy =      -11.09568883  energy(sigma->0) =      -11.09057193
  exchange ACFDT corr.  =         0.00300868  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1311


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5627       2 -70.3292       3 -70.3459       4 -70.6040
 
 
 
 E-fermi :   2.5901     XC(G=0):  -4.8046     alpha+bet : -8.1680

 Fermi energy:         2.5900630004

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2705      1.00000
      2     -10.1292      1.00000
      3      -8.0796      1.00000
      4      -5.4992      1.00000
      5      -2.1122      1.00000
      6       1.4204      1.00000
      7       4.4305     -0.00000
      8       6.4693     -0.00000
      9       6.6044     -0.00000
     10      10.7023      0.00000
     11      10.8298      0.00000
     12      15.6633      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4342      1.00000
      2      -9.2894      1.00000
      3      -7.2268      1.00000
      4      -4.6338      1.00000
      5      -1.2511      1.00000
      6       2.2858      1.02665
      7       5.1415     -0.00000
      8       7.1463     -0.00000
      9       7.2638     -0.00000
     10       9.1903      0.00000
     11       9.9802      0.00000
     12      11.4038      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4342      1.00000
      2      -9.2894      1.00000
      3      -7.2268      1.00000
      4      -4.6338      1.00000
      5      -1.2511      1.00000
      6       2.2858      1.02665
      7       5.1415     -0.00000
      8       7.1463     -0.00000
      9       7.2638     -0.00000
     10       9.1903      0.00000
     11       9.9802      0.00000
     12      11.4038      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4342      1.00000
      2      -9.2894      1.00000
      3      -7.2268      1.00000
      4      -4.6338      1.00000
      5      -1.2511      1.00000
      6       2.2858      1.02665
      7       5.1415     -0.00000
      8       7.1463     -0.00000
      9       7.2638     -0.00000
     10       9.1903      0.00000
     11       9.9802      0.00000
     12      11.4038      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.9223      1.00000
      2      -6.7652      1.00000
      3      -4.6659      1.00000
      4      -2.0810      1.00000
      5       1.1536      1.00000
      6       2.1861      1.00740
      7       3.3711     -0.00000
      8       4.8992     -0.00000
      9       5.3629     -0.00000
     10       7.3299     -0.00000
     11       7.6835     -0.00000
     12      10.3422      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9223      1.00000
      2      -6.7652      1.00000
      3      -4.6659      1.00000
      4      -2.0810      1.00000
      5       1.1536      1.00000
      6       2.1861      1.00740
      7       3.3711     -0.00000
      8       4.8992     -0.00000
      9       5.3629     -0.00000
     10       7.3299     -0.00000
     11       7.6835     -0.00000
     12      10.1498      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9223      1.00000
      2      -6.7652      1.00000
      3      -4.6659      1.00000
      4      -2.0810      1.00000
      5       1.1536      1.00000
      6       2.1861      1.00740
      7       3.3711     -0.00000
      8       4.8992     -0.00000
      9       5.3629     -0.00000
     10       7.3299     -0.00000
     11       7.6835     -0.00000
     12      10.3845      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7438      1.00000
      2      -3.7177      1.00000
      3      -2.5877      1.00000
      4      -2.5668      1.00000
      5      -0.7714      1.00000
      6       0.0893      1.00000
      7       2.1883      1.00773
      8       2.4108      1.01097
      9       5.1978     -0.00000
     10       5.5753     -0.00000
     11       8.1864      0.00000
     12       8.8239      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7438      1.00000
      2      -3.7177      1.00000
      3      -2.5877      1.00000
      4      -2.5668      1.00000
      5      -0.7714      1.00000
      6       0.0893      1.00000
      7       2.1883      1.00773
      8       2.4108      1.01097
      9       5.1978     -0.00000
     10       5.5753     -0.00000
     11       8.1864      0.00000
     12       8.8239      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7438      1.00000
      2      -3.7177      1.00000
      3      -2.5877      1.00000
      4      -2.5668      1.00000
      5      -0.7714      1.00000
      6       0.0893      1.00000
      7       2.1883      1.00773
      8       2.4108      1.01097
      9       5.1978     -0.00000
     10       5.5753     -0.00000
     11       8.1864      0.00000
     12       8.8239      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7594      1.00000
      2      -7.6074      1.00000
      3      -5.5178      1.00000
      4      -2.9147      1.00000
      5       0.4487      1.00000
      6       3.8226     -0.00000
      7       5.7857     -0.00000
      8       6.2601     -0.00000
      9       6.8536     -0.00000
     10       7.1072     -0.00000
     11       7.2155     -0.00000
     12       8.7092      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7594      1.00000
      2      -7.6074      1.00000
      3      -5.5178      1.00000
      4      -2.9147      1.00000
      5       0.4487      1.00000
      6       3.8226     -0.00000
      7       5.7857     -0.00000
      8       6.2601     -0.00000
      9       6.8536     -0.00000
     10       7.1072     -0.00000
     11       7.2155     -0.00000
     12       8.7092      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7594      1.00000
      2      -7.6074      1.00000
      3      -5.5178      1.00000
      4      -2.9147      1.00000
      5       0.4487      1.00000
      6       3.8226     -0.00000
      7       5.7857     -0.00000
      8       6.2601     -0.00000
      9       6.8536     -0.00000
     10       7.1072     -0.00000
     11       7.2155     -0.00000
     12       8.7092      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3964      1.00000
      2      -4.2365      1.00000
      3      -2.1323      1.00000
      4      -0.4626      1.00000
      5       0.2667      1.00000
      6       1.1616      1.00000
      7       2.9824     -0.00913
      8       3.7690     -0.00000
      9       4.5158     -0.00000
     10       5.3005     -0.00000
     11       6.0362     -0.00000
     12       7.3879     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3964      1.00000
      2      -4.2365      1.00000
      3      -2.1323      1.00000
      4      -0.4626      1.00000
      5       0.2667      1.00000
      6       1.1616      1.00000
      7       2.9824     -0.00913
      8       3.7690     -0.00000
      9       4.5158     -0.00000
     10       5.3005     -0.00000
     11       6.0362     -0.00000
     12       7.3870     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3964      1.00000
      2      -4.2365      1.00000
      3      -2.1323      1.00000
      4      -0.4626      1.00000
      5       0.2667      1.00000
      6       1.1616      1.00000
      7       2.9824     -0.00913
      8       3.7690     -0.00000
      9       4.5158     -0.00000
     10       5.3005     -0.00000
     11       6.0362     -0.00000
     12       7.3725     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3964      1.00000
      2      -4.2365      1.00000
      3      -2.1323      1.00000
      4      -0.4626      1.00000
      5       0.2667      1.00000
      6       1.1616      1.00000
      7       2.9824     -0.00913
      8       3.7690     -0.00000
      9       4.5158     -0.00000
     10       5.3005     -0.00000
     11       6.0362     -0.00000
     12       7.4050     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3964      1.00000
      2      -4.2365      1.00000
      3      -2.1323      1.00000
      4      -0.4626      1.00000
      5       0.2667      1.00000
      6       1.1616      1.00000
      7       2.9824     -0.00913
      8       3.7690     -0.00000
      9       4.5158     -0.00000
     10       5.3005     -0.00000
     11       6.0362     -0.00000
     12       7.3849     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3964      1.00000
      2      -4.2365      1.00000
      3      -2.1323      1.00000
      4      -0.4626      1.00000
      5       0.2667      1.00000
      6       1.1616      1.00000
      7       2.9824     -0.00913
      8       3.7690     -0.00000
      9       4.5158     -0.00000
     10       5.3005     -0.00000
     11       6.0362     -0.00000
     12       7.3868     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.2192      1.00000
      2      -1.1608      1.00000
      3      -1.1546      1.00000
      4      -0.1623      1.00000
      5      -0.1327      1.00000
      6      -0.0708      1.00000
      7       1.6931      1.00000
      8       1.7162      1.00000
      9       3.1867     -0.00010
     10       4.7624     -0.00000
     11       4.9930     -0.00000
     12       5.0198     -0.00000
 Fermi energy:         2.5900630004

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1771      1.00000
      2     -10.0230      1.00000
      3      -7.9503      1.00000
      4      -5.2704      1.00000
      5      -1.8779      1.00000
      6       2.1076      1.00169
      7       4.5391     -0.00000
      8       6.5375     -0.00000
      9       6.7446     -0.00000
     10      10.8055      0.00000
     11      10.9099      0.00000
     12      15.7049      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3438      1.00000
      2      -9.1880      1.00000
      3      -7.1074      1.00000
      4      -4.4223      1.00000
      5      -1.0506      1.00000
      6       2.8728     -0.03128
      7       5.2296     -0.00000
      8       7.2004     -0.00000
      9       7.3824     -0.00000
     10       9.2421      0.00000
     11      10.0327      0.00000
     12      11.4702      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3438      1.00000
      2      -9.1880      1.00000
      3      -7.1074      1.00000
      4      -4.4223      1.00000
      5      -1.0506      1.00000
      6       2.8728     -0.03128
      7       5.2296     -0.00000
      8       7.2004     -0.00000
      9       7.3824     -0.00000
     10       9.2421      0.00000
     11      10.0327      0.00000
     12      11.4702      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3438      1.00000
      2      -9.1880      1.00000
      3      -7.1074      1.00000
      4      -4.4223      1.00000
      5      -1.0506      1.00000
      6       2.8728     -0.03128
      7       5.2296     -0.00000
      8       7.2004     -0.00000
      9       7.3824     -0.00000
     10       9.2421      0.00000
     11      10.0327      0.00000
     12      11.4702      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8396      1.00000
      2      -6.6747      1.00000
      3      -4.5670      1.00000
      4      -1.9030      1.00000
      5       1.2554      1.00000
      6       2.2880      1.02702
      7       3.4418     -0.00000
      8       5.2127     -0.00000
      9       5.4337     -0.00000
     10       7.3681     -0.00000
     11       7.7904     -0.00000
     12      10.3886      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8396      1.00000
      2      -6.6747      1.00000
      3      -4.5670      1.00000
      4      -1.9030      1.00000
      5       1.2554      1.00000
      6       2.2880      1.02702
      7       3.4418     -0.00000
      8       5.2127     -0.00000
      9       5.4337     -0.00000
     10       7.3681     -0.00000
     11       7.7904     -0.00000
     12      10.1338      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8396      1.00000
      2      -6.6747      1.00000
      3      -4.5670      1.00000
      4      -1.9030      1.00000
      5       1.2554      1.00000
      6       2.2880      1.02702
      7       3.4418     -0.00000
      8       5.2128     -0.00000
      9       5.4337     -0.00000
     10       7.3681     -0.00000
     11       7.7904     -0.00000
     12      10.3583      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6838      1.00000
      2      -3.6338      1.00000
      3      -2.5223      1.00000
      4      -2.4755      1.00000
      5      -0.6948      1.00000
      6       0.1603      1.00000
      7       2.2880      1.02713
      8       2.6460      0.27562
      9       5.2833     -0.00000
     10       5.6744     -0.00000
     11       8.3716      0.00000
     12       9.2726      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6838      1.00000
      2      -3.6338      1.00000
      3      -2.5223      1.00000
      4      -2.4755      1.00000
      5      -0.6948      1.00000
      6       0.1603      1.00000
      7       2.2880      1.02713
      8       2.6460      0.27559
      9       5.2833     -0.00000
     10       5.6744     -0.00000
     11       8.3716      0.00000
     12       9.0887      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6838      1.00000
      2      -3.6338      1.00000
      3      -2.5223      1.00000
      4      -2.4755      1.00000
      5      -0.6948      1.00000
      6       0.1603      1.00000
      7       2.2880      1.02713
      8       2.6460      0.27557
      9       5.2833     -0.00000
     10       5.6744     -0.00000
     11       8.3716      0.00000
     12       9.0150      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6744      1.00000
      2      -7.5143      1.00000
      3      -5.4146      1.00000
      4      -2.7318      1.00000
      5       0.5913      1.00000
      6       4.2169     -0.00000
      7       5.8533     -0.00000
      8       6.3210     -0.00000
      9       6.8916     -0.00000
     10       7.1595     -0.00000
     11       7.2779     -0.00000
     12       8.7451      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6744      1.00000
      2      -7.5143      1.00000
      3      -5.4146      1.00000
      4      -2.7318      1.00000
      5       0.5913      1.00000
      6       4.2169     -0.00000
      7       5.8533     -0.00000
      8       6.3210     -0.00000
      9       6.8916     -0.00000
     10       7.1595     -0.00000
     11       7.2779     -0.00000
     12       8.7451      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6744      1.00000
      2      -7.5143      1.00000
      3      -5.4146      1.00000
      4      -2.7318      1.00000
      5       0.5913      1.00000
      6       4.2169     -0.00000
      7       5.8533     -0.00000
      8       6.3210     -0.00000
      9       6.8916     -0.00000
     10       7.1595     -0.00000
     11       7.2779     -0.00000
     12       8.7451      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3207      1.00000
      2      -4.1559      1.00000
      3      -2.0475      1.00000
      4      -0.3812      1.00000
      5       0.3473      1.00000
      6       1.2783      1.00000
      7       3.0470     -0.00291
      8       3.8506     -0.00000
      9       4.6140     -0.00000
     10       5.3807     -0.00000
     11       6.1367     -0.00000
     12       7.5966     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3207      1.00000
      2      -4.1559      1.00000
      3      -2.0475      1.00000
      4      -0.3812      1.00000
      5       0.3473      1.00000
      6       1.2783      1.00000
      7       3.0470     -0.00291
      8       3.8506     -0.00000
      9       4.6140     -0.00000
     10       5.3807     -0.00000
     11       6.1367     -0.00000
     12       7.5967     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3207      1.00000
      2      -4.1559      1.00000
      3      -2.0475      1.00000
      4      -0.3812      1.00000
      5       0.3473      1.00000
      6       1.2783      1.00000
      7       3.0470     -0.00291
      8       3.8506     -0.00000
      9       4.6140     -0.00000
     10       5.3807     -0.00000
     11       6.1367     -0.00000
     12       7.5978     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3207      1.00000
      2      -4.1559      1.00000
      3      -2.0475      1.00000
      4      -0.3812      1.00000
      5       0.3473      1.00000
      6       1.2783      1.00000
      7       3.0470     -0.00291
      8       3.8506     -0.00000
      9       4.6140     -0.00000
     10       5.3807     -0.00000
     11       6.1367     -0.00000
     12       7.5978     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3207      1.00000
      2      -4.1559      1.00000
      3      -2.0475      1.00000
      4      -0.3812      1.00000
      5       0.3473      1.00000
      6       1.2783      1.00000
      7       3.0470     -0.00291
      8       3.8506     -0.00000
      9       4.6140     -0.00000
     10       5.3807     -0.00000
     11       6.1367     -0.00000
     12       7.5971     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3207      1.00000
      2      -4.1559      1.00000
      3      -2.0475      1.00000
      4      -0.3812      1.00000
      5       0.3473      1.00000
      6       1.2783      1.00000
      7       3.0470     -0.00291
      8       3.8506     -0.00000
      9       4.6140     -0.00000
     10       5.3807     -0.00000
     11       6.1367     -0.00000
     12       7.6102     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1739      1.00000
      2      -1.0806      1.00000
      3      -1.0759      1.00000
      4      -0.0771      1.00000
      5      -0.0524      1.00000
      6      -0.0296      1.00000
      7       1.7446      1.00000
      8       1.7625      1.00000
      9       3.2650     -0.00001
     10       4.8630     -0.00000
     11       5.1163     -0.00000
     12       5.1526     -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  -0.009  -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
115.908 -61.907  -0.000  -0.237   0.000   0.000   0.002  -0.000
-61.907  33.065   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
 -0.237   0.117  -0.000   1.689   0.000   0.000  -0.259  -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
  0.002   0.000   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
 -0.052   0.022  -0.000   0.135   0.000  -0.000  -0.021  -0.000
  0.022  -0.008   0.000  -0.072  -0.000   0.000   0.011   0.000
 -0.000   0.000   0.016  -0.000   0.000  -0.003  -0.000  -0.000
  0.135  -0.072  -0.000   0.162   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
 -0.021   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     17.8457: real time     17.9678
    FORNL :  cpu time      0.3091: real time      0.3130
    FORCOR:  cpu time      1.8726: real time      1.8824
    OFIELD:  cpu time      0.0005: real time      0.0005

 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
 -----------------------------------------------------------------------------------------------
   -.165E-05 0.611E-06 0.153E+03   0.410E-13 0.247E-13 -.152E+03   0.204E-05 -.130E-05 -.943E+00
   0.656E-06 0.114E-05 0.481E+02   -.114E-12 -.657E-13 -.492E+02   -.994E-06 -.847E-06 0.121E+01
   -.706E-05 0.454E-05 -.492E+02   0.115E-12 0.694E-13 0.502E+02   0.859E-05 -.672E-05 -.105E+01
   -.771E-05 0.379E-05 -.152E+03   -.419E-13 -.235E-13 0.151E+03   0.926E-05 -.505E-05 0.733E+00
 -----------------------------------------------------------------------------------------------
   -.181E-04 0.100E-04 0.263E-01   0.721E-15 0.484E-14 -.284E-13   0.189E-04 -.139E-04 -.484E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000     -0.111740
      1.42873      0.82488      2.33311        -0.000001      0.000001      0.088023
      2.85746      1.64976      4.75194         0.000001     -0.000001      0.011463
      0.00000      0.00000      7.12539         0.000000     -0.000000      0.012254
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000005     -0.024619


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08801348 eV

  energy  without entropy=      -11.09568883  energy(sigma->0) =      -11.09057193
 
 d Force = 0.1726886E-04[ 0.144E-04, 0.202E-04]  d Energy = 0.1416876E-04 0.310E-05
 d Force = 0.1497483E+00[ 0.150E+00, 0.150E+00]  d Ewald  = 0.1497483E+00-0.102E-09


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


    POTLOK:  cpu time      1.8824: real time      1.8919


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


 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=   1.7519
 eigenvalue spectrum of G is  1.7519


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


    WAVPRE:  cpu time      0.0054: real time      0.0688
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0152: real time      0.0153
    POTLOK:  cpu time      1.8841: real time      1.8942
    EDDIAG:  cpu time     21.6694: real time     21.8260
    CHARGE:  cpu time      0.0885: real time      0.0893
 writing wavefunctions
     LOOP+:  cpu time    115.4565: real time    116.4477


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


    POTLOK:  cpu time      0.6445: real time      0.6495
    SETDIJ:  cpu time      1.2356: real time      1.2406
    TRIAL :  cpu time     22.1375: real time     22.3040
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0885: real time      0.0894
    --------------------------------------------
      LOOP:  cpu time     24.1089: real time     24.2870

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4430230E-04  (-0.7876328E-04)
 number of electron      12.0000000 magnetization       0.2308910
 augmentation part       -0.0034529 magnetization       0.0002515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       253.73576865
  -Hartree energ DENC   =      -485.17628918
  -exchange      EXHF   =        26.36732994
  -V(xc)+E(xc)   XCENC  =       -66.95190759
  PAW double counting   =     83207.12237522   -83126.35548965
  entropy T*S    EENTRO =         0.00768381
  eigenvalues    EBANDS =       -34.74685486
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08796002 eV

  energy without entropy =      -11.09564383  energy(sigma->0) =      -11.09052129
  exchange ACFDT corr.  =         0.00301765  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6436: real time      0.6487
    SETDIJ:  cpu time      1.2318: real time      1.2370
    TRIAL :  cpu time     21.8562: real time     22.0212
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0881: real time      0.0890
    --------------------------------------------
      LOOP:  cpu time     23.8213: real time     23.9973

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4966755E-04  (-0.2706389E-04)
 number of electron      12.0000000 magnetization       0.2308321
 augmentation part       -0.0034501 magnetization       0.0002502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       253.73576865
  -Hartree energ DENC   =      -485.04024172
  -exchange      EXHF   =        26.36673142
  -V(xc)+E(xc)   XCENC  =       -66.95211672
  PAW double counting   =     83209.92412300   -83129.15721593
  entropy T*S    EENTRO =         0.00768892
  eigenvalues    EBANDS =       -34.88217535
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08800969 eV

  energy without entropy =      -11.09569861  energy(sigma->0) =      -11.09057266
  exchange ACFDT corr.  =         0.00302072  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6442: real time      0.6492
    SETDIJ:  cpu time      1.2271: real time      1.2320
    TRIAL :  cpu time     22.1140: real time     22.2816
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0888: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time     24.0756: real time     24.2540

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1332497E-04  (-0.1769524E-04)
 number of electron      12.0000000 magnetization       0.2308349
 augmentation part       -0.0034494 magnetization       0.0002494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       253.73576865
  -Hartree energ DENC   =      -484.94532223
  -exchange      EXHF   =        26.36625768
  -V(xc)+E(xc)   XCENC  =       -66.95228914
  PAW double counting   =     83213.57628793   -83132.80936276
  entropy T*S    EENTRO =         0.00768686
  eigenvalues    EBANDS =       -34.97648521
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08802301 eV

  energy without entropy =      -11.09570987  energy(sigma->0) =      -11.09058530
  exchange ACFDT corr.  =         0.00302093  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6492: real time      0.6542
    SETDIJ:  cpu time      1.2260: real time      1.2308
    TRIAL :  cpu time     21.8780: real time     22.0446
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0883: real time      0.0891
    --------------------------------------------
      LOOP:  cpu time     23.8431: real time     24.0204

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1372327E-04  (-0.1632919E-04)
 number of electron      12.0000000 magnetization       0.2308647
 augmentation part       -0.0034499 magnetization       0.0002489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       253.73576865
  -Hartree energ DENC   =      -484.94685633
  -exchange      EXHF   =        26.36614884
  -V(xc)+E(xc)   XCENC  =       -66.95233973
  PAW double counting   =     83217.15103171   -83136.38412861
  entropy T*S    EENTRO =         0.00768272
  eigenvalues    EBANDS =       -34.97478127
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08803673 eV

  energy without entropy =      -11.09571945  energy(sigma->0) =      -11.09059764
  exchange ACFDT corr.  =         0.00302138  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6441: real time      0.6491
    SETDIJ:  cpu time      1.2248: real time      1.2297
    TRIAL :  cpu time     22.0848: real time     22.2540
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0888: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time     24.0440: real time     24.2241

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1126755E-04  (-0.5705117E-05)
 number of electron      12.0000000 magnetization       0.2308836
 augmentation part       -0.0034501 magnetization       0.0002486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       253.73576865
  -Hartree energ DENC   =      -484.99279954
  -exchange      EXHF   =        26.36625594
  -V(xc)+E(xc)   XCENC  =       -66.95231456
  PAW double counting   =     83220.63398656   -83139.86710936
  entropy T*S    EENTRO =         0.00768077
  eigenvalues    EBANDS =       -34.92895155
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08804800 eV

  energy without entropy =      -11.09572877  energy(sigma->0) =      -11.09060826
  exchange ACFDT corr.  =         0.00301958  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6434: real time      0.6484
    SETDIJ:  cpu time      1.2263: real time      1.2312
    TRIAL :  cpu time     22.0546: real time     22.2199
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.7711: real time     21.9307
    CHARGE:  cpu time      0.0882: real time      0.0892
    --------------------------------------------
      LOOP:  cpu time     45.7852: real time     46.1210

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3411405E-05  (-0.3307892E-05)
 number of electron      12.0000000 magnetization       0.2308826
 augmentation part       -0.0034493 magnetization       0.0002482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       253.73576865
  -Hartree energ DENC   =      -485.02244943
  -exchange      EXHF   =        26.36641225
  -V(xc)+E(xc)   XCENC  =       -66.95227964
  PAW double counting   =     83224.40471919   -83143.63785522
  entropy T*S    EENTRO =         0.00768152
  eigenvalues    EBANDS =       -34.89944532
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08805141 eV

  energy without entropy =      -11.09573293  energy(sigma->0) =      -11.09061192
  exchange ACFDT corr.  =         0.00301769  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9653


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5663       2 -70.3257       3 -70.3419       4 -70.6045
 
 
 
 E-fermi :   2.5888     XC(G=0):  -4.8046     alpha+bet : -8.1680

 Fermi energy:         2.5888336657

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2670      1.00000
      2     -10.1294      1.00000
      3      -8.0783      1.00000
      4      -5.4995      1.00000
      5      -2.1118      1.00000
      6       1.4193      1.00000
      7       4.4298     -0.00000
      8       6.4685     -0.00000
      9       6.6041     -0.00000
     10      10.7014      0.00000
     11      10.8299      0.00000
     12      15.6669      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4307      1.00000
      2      -9.2896      1.00000
      3      -7.2255      1.00000
      4      -4.6342      1.00000
      5      -1.2507      1.00000
      6       2.2847      1.02662
      7       5.1408     -0.00000
      8       7.1456     -0.00000
      9       7.2636     -0.00000
     10       9.1935      0.00000
     11       9.9799      0.00000
     12      11.3968      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4307      1.00000
      2      -9.2896      1.00000
      3      -7.2255      1.00000
      4      -4.6342      1.00000
      5      -1.2507      1.00000
      6       2.2847      1.02662
      7       5.1408     -0.00000
      8       7.1456     -0.00000
      9       7.2636     -0.00000
     10       9.1935      0.00000
     11       9.9799      0.00000
     12      11.3967      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4307      1.00000
      2      -9.2896      1.00000
      3      -7.2255      1.00000
      4      -4.6342      1.00000
      5      -1.2507      1.00000
      6       2.2847      1.02662
      7       5.1408     -0.00000
      8       7.1456     -0.00000
      9       7.2636     -0.00000
     10       9.1935      0.00000
     11       9.9799      0.00000
     12      11.3968      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.9188      1.00000
      2      -6.7653      1.00000
      3      -4.6645      1.00000
      4      -2.0813      1.00000
      5       1.1545      1.00000
      6       2.1889      1.00767
      7       3.3709     -0.00000
      8       4.8981     -0.00000
      9       5.3643     -0.00000
     10       7.3291     -0.00000
     11       7.6832     -0.00000
     12      10.2466      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9188      1.00000
      2      -6.7653      1.00000
      3      -4.6645      1.00000
      4      -2.0813      1.00000
      5       1.1545      1.00000
      6       2.1889      1.00767
      7       3.3709     -0.00000
      8       4.8981     -0.00000
      9       5.3643     -0.00000
     10       7.3291     -0.00000
     11       7.6832     -0.00000
     12      10.0126      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9188      1.00000
      2      -6.7653      1.00000
      3      -4.6645      1.00000
      4      -2.0813      1.00000
      5       1.1545      1.00000
      6       2.1889      1.00767
      7       3.3709     -0.00000
      8       4.8981     -0.00000
      9       5.3643     -0.00000
     10       7.3291     -0.00000
     11       7.6832     -0.00000
     12      10.3024      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7404      1.00000
      2      -3.7140      1.00000
      3      -2.5876      1.00000
      4      -2.5671      1.00000
      5      -0.7700      1.00000
      6       0.0904      1.00000
      7       2.1877      1.00779
      8       2.4105      1.01101
      9       5.1984     -0.00000
     10       5.5756     -0.00000
     11       8.1853      0.00000
     12       8.8235      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7404      1.00000
      2      -3.7140      1.00000
      3      -2.5876      1.00000
      4      -2.5671      1.00000
      5      -0.7700      1.00000
      6       0.0904      1.00000
      7       2.1877      1.00779
      8       2.4105      1.01101
      9       5.1984     -0.00000
     10       5.5755     -0.00000
     11       8.1853      0.00000
     12       8.8235      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7404      1.00000
      2      -3.7140      1.00000
      3      -2.5876      1.00000
      4      -2.5671      1.00000
      5      -0.7700      1.00000
      6       0.0904      1.00000
      7       2.1877      1.00779
      8       2.4105      1.01101
      9       5.1984     -0.00000
     10       5.5756     -0.00000
     11       8.1853      0.00000
     12       8.8235      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7558      1.00000
      2      -7.6076      1.00000
      3      -5.5165      1.00000
      4      -2.9151      1.00000
      5       0.4492      1.00000
      6       3.8220     -0.00000
      7       5.7879     -0.00000
      8       6.2630     -0.00000
      9       6.8541     -0.00000
     10       7.1066     -0.00000
     11       7.2155     -0.00000
     12       8.7086      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7558      1.00000
      2      -7.6076      1.00000
      3      -5.5165      1.00000
      4      -2.9151      1.00000
      5       0.4492      1.00000
      6       3.8220     -0.00000
      7       5.7879     -0.00000
      8       6.2630     -0.00000
      9       6.8541     -0.00000
     10       7.1066     -0.00000
     11       7.2155     -0.00000
     12       8.7086      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7558      1.00000
      2      -7.6076      1.00000
      3      -5.5165      1.00000
      4      -2.9151      1.00000
      5       0.4492      1.00000
      6       3.8220     -0.00000
      7       5.7879     -0.00000
      8       6.2630     -0.00000
      9       6.8541     -0.00000
     10       7.1066     -0.00000
     11       7.2155     -0.00000
     12       8.7086      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3928      1.00000
      2      -4.2366      1.00000
      3      -2.1309      1.00000
      4      -0.4593      1.00000
      5       0.2667      1.00000
      6       1.1613      1.00000
      7       2.9834     -0.00884
      8       3.7702     -0.00000
      9       4.5182     -0.00000
     10       5.3004     -0.00000
     11       6.0357     -0.00000
     12       7.3681     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3928      1.00000
      2      -4.2366      1.00000
      3      -2.1309      1.00000
      4      -0.4593      1.00000
      5       0.2667      1.00000
      6       1.1613      1.00000
      7       2.9834     -0.00884
      8       3.7702     -0.00000
      9       4.5182     -0.00000
     10       5.3004     -0.00000
     11       6.0357     -0.00000
     12       7.3673     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3928      1.00000
      2      -4.2366      1.00000
      3      -2.1309      1.00000
      4      -0.4593      1.00000
      5       0.2667      1.00000
      6       1.1613      1.00000
      7       2.9834     -0.00884
      8       3.7702     -0.00000
      9       4.5182     -0.00000
     10       5.3004     -0.00000
     11       6.0357     -0.00000
     12       7.3546     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3928      1.00000
      2      -4.2366      1.00000
      3      -2.1309      1.00000
      4      -0.4593      1.00000
      5       0.2667      1.00000
      6       1.1613      1.00000
      7       2.9834     -0.00884
      8       3.7702     -0.00000
      9       4.5182     -0.00000
     10       5.3004     -0.00000
     11       6.0357     -0.00000
     12       7.3833     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3928      1.00000
      2      -4.2366      1.00000
      3      -2.1309      1.00000
      4      -0.4593      1.00000
      5       0.2667      1.00000
      6       1.1613      1.00000
      7       2.9834     -0.00884
      8       3.7702     -0.00000
      9       4.5182     -0.00000
     10       5.3004     -0.00000
     11       6.0357     -0.00000
     12       7.3654     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3928      1.00000
      2      -4.2366      1.00000
      3      -2.1309      1.00000
      4      -0.4593      1.00000
      5       0.2667      1.00000
      6       1.1613      1.00000
      7       2.9834     -0.00884
      8       3.7702     -0.00000
      9       4.5182     -0.00000
     10       5.3004     -0.00000
     11       6.0357     -0.00000
     12       7.3671     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.2158      1.00000
      2      -1.1573      1.00000
      3      -1.1510      1.00000
      4      -0.1628      1.00000
      5      -0.1327      1.00000
      6      -0.0702      1.00000
      7       1.6950      1.00000
      8       1.7166      1.00000
      9       3.1877     -0.00010
     10       4.7615     -0.00000
     11       4.9931     -0.00000
     12       5.0192     -0.00000
 Fermi energy:         2.5888336657

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1734      1.00000
      2     -10.0230      1.00000
      3      -7.9488      1.00000
      4      -5.2705      1.00000
      5      -1.8773      1.00000
      6       2.1066      1.00169
      7       4.5384     -0.00000
      8       6.5368     -0.00000
      9       6.7442     -0.00000
     10      10.8047      0.00000
     11      10.9100      0.00000
     12      15.7083      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3401      1.00000
      2      -9.1880      1.00000
      3      -7.1059      1.00000
      4      -4.4224      1.00000
      5      -1.0499      1.00000
      6       2.8719     -0.03129
      7       5.2289     -0.00000
      8       7.1998     -0.00000
      9       7.3821     -0.00000
     10       9.2454      0.00000
     11      10.0325      0.00000
     12      11.4645      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3401      1.00000
      2      -9.1880      1.00000
      3      -7.1059      1.00000
      4      -4.4224      1.00000
      5      -1.0499      1.00000
      6       2.8719     -0.03129
      7       5.2289     -0.00000
      8       7.1998     -0.00000
      9       7.3821     -0.00000
     10       9.2454      0.00000
     11      10.0325      0.00000
     12      11.4645      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3401      1.00000
      2      -9.1880      1.00000
      3      -7.1059      1.00000
      4      -4.4224      1.00000
      5      -1.0499      1.00000
      6       2.8719     -0.03129
      7       5.2289     -0.00000
      8       7.1998     -0.00000
      9       7.3821     -0.00000
     10       9.2454      0.00000
     11      10.0325      0.00000
     12      11.4645      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8360      1.00000
      2      -6.6747      1.00000
      3      -4.5654      1.00000
      4      -1.9030      1.00000
      5       1.2566      1.00000
      6       2.2908      1.02751
      7       3.4417     -0.00000
      8       5.2119     -0.00000
      9       5.4353     -0.00000
     10       7.3674     -0.00000
     11       7.7905     -0.00000
     12      10.2847      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8360      1.00000
      2      -6.6747      1.00000
      3      -4.5654      1.00000
      4      -1.9030      1.00000
      5       1.2566      1.00000
      6       2.2908      1.02751
      7       3.4417     -0.00000
      8       5.2119     -0.00000
      9       5.4353     -0.00000
     10       7.3674     -0.00000
     11       7.7905     -0.00000
     12       9.9858      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8360      1.00000
      2      -6.6747      1.00000
      3      -4.5654      1.00000
      4      -1.9030      1.00000
      5       1.2566      1.00000
      6       2.2908      1.02751
      7       3.4417     -0.00000
      8       5.2119     -0.00000
      9       5.4353     -0.00000
     10       7.3674     -0.00000
     11       7.7905     -0.00000
     12      10.2489      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6803      1.00000
      2      -3.6299      1.00000
      3      -2.5220      1.00000
      4      -2.4757      1.00000
      5      -0.6931      1.00000
      6       0.1615      1.00000
      7       2.2876      1.02727
      8       2.6466      0.27228
      9       5.2839     -0.00000
     10       5.6749     -0.00000
     11       8.3705      0.00000
     12       9.1936      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6803      1.00000
      2      -3.6299      1.00000
      3      -2.5220      1.00000
      4      -2.4757      1.00000
      5      -0.6931      1.00000
      6       0.1615      1.00000
      7       2.2876      1.02727
      8       2.6466      0.27227
      9       5.2839     -0.00000
     10       5.6749     -0.00000
     11       8.3705      0.00000
     12       9.0624      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6803      1.00000
      2      -3.6299      1.00000
      3      -2.5220      1.00000
      4      -2.4757      1.00000
      5      -0.6931      1.00000
      6       0.1615      1.00000
      7       2.2876      1.02727
      8       2.6467      0.27225
      9       5.2839     -0.00000
     10       5.6749     -0.00000
     11       8.3705      0.00000
     12       9.0149      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6707      1.00000
      2      -7.5143      1.00000
      3      -5.4131      1.00000
      4      -2.7318      1.00000
      5       0.5920      1.00000
      6       4.2164     -0.00000
      7       5.8554     -0.00000
      8       6.3239     -0.00000
      9       6.8922     -0.00000
     10       7.1591     -0.00000
     11       7.2779     -0.00000
     12       8.7443      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6707      1.00000
      2      -7.5143      1.00000
      3      -5.4131      1.00000
      4      -2.7318      1.00000
      5       0.5920      1.00000
      6       4.2164     -0.00000
      7       5.8554     -0.00000
      8       6.3239     -0.00000
      9       6.8922     -0.00000
     10       7.1591     -0.00000
     11       7.2779     -0.00000
     12       8.7443      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6707      1.00000
      2      -7.5143      1.00000
      3      -5.4131      1.00000
      4      -2.7318      1.00000
      5       0.5920      1.00000
      6       4.2164     -0.00000
      7       5.8554     -0.00000
      8       6.3239     -0.00000
      9       6.8922     -0.00000
     10       7.1591     -0.00000
     11       7.2779     -0.00000
     12       8.7443      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3170      1.00000
      2      -4.1560      1.00000
      3      -2.0459      1.00000
      4      -0.3777      1.00000
      5       0.3474      1.00000
      6       1.2783      1.00000
      7       3.0482     -0.00279
      8       3.8521     -0.00000
      9       4.6166     -0.00000
     10       5.3808     -0.00000
     11       6.1365     -0.00000
     12       7.5907     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3170      1.00000
      2      -4.1560      1.00000
      3      -2.0459      1.00000
      4      -0.3777      1.00000
      5       0.3474      1.00000
      6       1.2783      1.00000
      7       3.0482     -0.00279
      8       3.8521     -0.00000
      9       4.6166     -0.00000
     10       5.3808     -0.00000
     11       6.1365     -0.00000
     12       7.5908     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3170      1.00000
      2      -4.1560      1.00000
      3      -2.0459      1.00000
      4      -0.3777      1.00000
      5       0.3474      1.00000
      6       1.2783      1.00000
      7       3.0482     -0.00279
      8       3.8521     -0.00000
      9       4.6166     -0.00000
     10       5.3808     -0.00000
     11       6.1365     -0.00000
     12       7.5919     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3170      1.00000
      2      -4.1560      1.00000
      3      -2.0459      1.00000
      4      -0.3777      1.00000
      5       0.3474      1.00000
      6       1.2783      1.00000
      7       3.0482     -0.00279
      8       3.8521     -0.00000
      9       4.6166     -0.00000
     10       5.3808     -0.00000
     11       6.1365     -0.00000
     12       7.5919     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3170      1.00000
      2      -4.1560      1.00000
      3      -2.0459      1.00000
      4      -0.3777      1.00000
      5       0.3474      1.00000
      6       1.2783      1.00000
      7       3.0482     -0.00279
      8       3.8521     -0.00000
      9       4.6166     -0.00000
     10       5.3808     -0.00000
     11       6.1365     -0.00000
     12       7.5913     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3170      1.00000
      2      -4.1560      1.00000
      3      -2.0459      1.00000
      4      -0.3777      1.00000
      5       0.3474      1.00000
      6       1.2783      1.00000
      7       3.0482     -0.00279
      8       3.8521     -0.00000
      9       4.6166     -0.00000
     10       5.3808     -0.00000
     11       6.1365     -0.00000
     12       7.6043     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1706      1.00000
      2      -1.0770      1.00000
      3      -1.0721      1.00000
      4      -0.0774      1.00000
      5      -0.0522      1.00000
      6      -0.0291      1.00000
      7       1.7468      1.00000
      8       1.7632      1.00000
      9       3.2660     -0.00001
     10       4.8621     -0.00000
     11       5.1168     -0.00000
     12       5.1526     -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
115.913 -61.909   0.000  -0.237  -0.000  -0.000   0.002   0.000
-61.909  33.066  -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
 -0.237   0.117  -0.000   1.689   0.000  -0.000  -0.259  -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
  0.002   0.000   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
 -0.055   0.024  -0.000   0.136   0.000  -0.000  -0.021   0.000
  0.024  -0.009  -0.000  -0.072   0.000   0.000   0.011  -0.000
 -0.000  -0.000   0.016   0.000  -0.000  -0.003  -0.000   0.000
  0.136  -0.072   0.000   0.162   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
 -0.021   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     17.8153: real time     17.9375
    FORNL :  cpu time      0.3086: real time      0.3123
    FORCOR:  cpu time      1.8772: real time      1.8872
    OFIELD:  cpu time      0.0005: real time      0.0005

 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
 -----------------------------------------------------------------------------------------------
   0.140E-05 0.202E-05 0.153E+03   0.408E-13 0.246E-13 -.152E+03   -.924E-06 -.269E-05 -.943E+00
   -.198E-06 0.236E-05 0.481E+02   -.119E-12 -.702E-13 -.492E+02   0.106E-05 -.211E-05 0.121E+01
   0.383E-05 -.345E-05 -.492E+02   0.120E-12 0.785E-13 0.502E+02   -.657E-05 0.460E-05 -.104E+01
   0.264E-05 -.125E-05 -.152E+03   -.409E-13 -.281E-13 0.151E+03   -.229E-05 0.102E-05 0.753E+00
 -----------------------------------------------------------------------------------------------
   0.677E-05 -.132E-05 0.145E-01   0.721E-15 0.484E-14 -.284E-13   -.872E-05 0.828E-06 -.198E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000001     -0.000001     -0.107421
      1.42873      0.82488      2.33311         0.000001      0.000000      0.093391
      2.85746      1.64976      4.75287        -0.000002      0.000001      0.003435
      0.00000      0.00000      7.12641         0.000000     -0.000001      0.010595
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000000     -0.006087


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08805141 eV

  energy  without entropy=      -11.09573293  energy(sigma->0) =      -11.09061192
 
 d Force = 0.1853187E-04[ 0.140E-04, 0.231E-04]  d Energy = 0.3792850E-04-0.194E-04
 d Force = 0.2002537E+00[ 0.200E+00, 0.200E+00]  d Ewald  = 0.2002537E+00-0.297E-09


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


    POTLOK:  cpu time      1.8846: real time      1.8948


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.598E-05   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.7263
 eigenvalue spectrum of G is  2.7263  2.7263


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


    WAVPRE:  cpu time      0.0053: real time      0.0565
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0153: real time      0.0154
    POTLOK:  cpu time      1.8836: real time      1.8942
    EDDIAG:  cpu time     21.7257: real time     21.8842
    CHARGE:  cpu time      0.0883: real time      0.0892
 writing wavefunctions
     LOOP+:  cpu time    211.4792: real time    213.1852


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


    POTLOK:  cpu time      0.6440: real time      0.6489
    SETDIJ:  cpu time      1.2260: real time      1.2310
    TRIAL :  cpu time     22.0693: real time     22.2395
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0885: real time      0.0893
    --------------------------------------------
      LOOP:  cpu time     24.0307: real time     24.2123

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7332912E-04  (-0.9381823E-04)
 number of electron      12.0000000 magnetization       0.2311475
 augmentation part       -0.0034681 magnetization       0.0002498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       253.37364786
  -Hartree energ DENC   =      -484.63959945
  -exchange      EXHF   =        26.36450820
  -V(xc)+E(xc)   XCENC  =       -66.95294939
  PAW double counting   =     83214.81846934   -83134.05147964
  entropy T*S    EENTRO =         0.00772436
  eigenvalues    EBANDS =       -34.91773200
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08797467 eV

  energy without entropy =      -11.09569903  energy(sigma->0) =      -11.09054946
  exchange ACFDT corr.  =         0.00304746  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6476: real time      0.6525
    SETDIJ:  cpu time      1.2293: real time      1.2348
    TRIAL :  cpu time     22.0358: real time     22.2020
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0882: real time      0.0891
    --------------------------------------------
      LOOP:  cpu time     24.0023: real time     24.1798

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4839915E-04  (-0.4265518E-04)
 number of electron      12.0000000 magnetization       0.2311688
 augmentation part       -0.0034654 magnetization       0.0002488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       253.37364786
  -Hartree energ DENC   =      -484.65629589
  -exchange      EXHF   =        26.36436608
  -V(xc)+E(xc)   XCENC  =       -66.95298898
  PAW double counting   =     83216.58881217   -83135.82179346
  entropy T*S    EENTRO =         0.00771885
  eigenvalues    EBANDS =       -34.90092837
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08802307 eV

  energy without entropy =      -11.09574193  energy(sigma->0) =      -11.09059602
  exchange ACFDT corr.  =         0.00304641  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6445: real time      0.6494
    SETDIJ:  cpu time      1.2268: real time      1.2315
    TRIAL :  cpu time     22.0874: real time     22.2568
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0880: real time      0.0889
    --------------------------------------------
      LOOP:  cpu time     24.0487: real time     24.2286

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3269641E-04  (-0.3324121E-04)
 number of electron      12.0000000 magnetization       0.2311862
 augmentation part       -0.0034630 magnetization       0.0002474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       253.37364786
  -Hartree energ DENC   =      -484.66289664
  -exchange      EXHF   =        26.36420372
  -V(xc)+E(xc)   XCENC  =       -66.95303561
  PAW double counting   =     83220.19958727   -83139.43257673
  entropy T*S    EENTRO =         0.00771438
  eigenvalues    EBANDS =       -34.89413765
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08805577 eV

  energy without entropy =      -11.09577015  energy(sigma->0) =      -11.09062723
  exchange ACFDT corr.  =         0.00304425  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6440: real time      0.6486
    SETDIJ:  cpu time      1.2288: real time      1.2338
    TRIAL :  cpu time     22.0519: real time     22.2207
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0888: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time     24.0149: real time     24.1943

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1827889E-04  (-0.1377614E-04)
 number of electron      12.0000000 magnetization       0.2311961
 augmentation part       -0.0034614 magnetization       0.0002464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       253.37364786
  -Hartree energ DENC   =      -484.65596558
  -exchange      EXHF   =        26.36410415
  -V(xc)+E(xc)   XCENC  =       -66.95306354
  PAW double counting   =     83224.55569620   -83143.78870105
  entropy T*S    EENTRO =         0.00771287
  eigenvalues    EBANDS =       -34.90093964
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08807405 eV

  energy without entropy =      -11.09578692  energy(sigma->0) =      -11.09064500
  exchange ACFDT corr.  =         0.00304242  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6437: real time      0.6486
    SETDIJ:  cpu time      1.2311: real time      1.2361
    TRIAL :  cpu time     21.9450: real time     22.1116
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0886: real time      0.0896
    --------------------------------------------
      LOOP:  cpu time     23.9098: real time     24.0872

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1088601E-04  (-0.9772817E-05)
 number of electron      12.0000000 magnetization       0.2312052
 augmentation part       -0.0034605 magnetization       0.0002456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       253.37364786
  -Hartree energ DENC   =      -484.64864432
  -exchange      EXHF   =        26.36408529
  -V(xc)+E(xc)   XCENC  =       -66.95306753
  PAW double counting   =     83228.63192833   -83147.86494514
  entropy T*S    EENTRO =         0.00771238
  eigenvalues    EBANDS =       -34.90823545
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08808493 eV

  energy without entropy =      -11.09579731  energy(sigma->0) =      -11.09065573
  exchange ACFDT corr.  =         0.00304178  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6442: real time      0.6490
    SETDIJ:  cpu time      1.2353: real time      1.2404
    TRIAL :  cpu time     21.9267: real time     22.0930
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.6471: real time     21.8005
    CHARGE:  cpu time      0.0879: real time      0.0888
    --------------------------------------------
      LOOP:  cpu time     45.5426: real time     45.8731

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5804890E-05  (-0.4450474E-05)
 number of electron      12.0000000 magnetization       0.2312167
 augmentation part       -0.0034595 magnetization       0.0002450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       253.37364786
  -Hartree energ DENC   =      -484.64899915
  -exchange      EXHF   =        26.36418550
  -V(xc)+E(xc)   XCENC  =       -66.95305305
  PAW double counting   =     83232.30447312   -83151.53749398
  entropy T*S    EENTRO =         0.00771137
  eigenvalues    EBANDS =       -34.90793724
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08809074 eV

  energy without entropy =      -11.09580211  energy(sigma->0) =      -11.09066119
  exchange ACFDT corr.  =         0.00304166  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0951


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5675       2 -70.3322       3 -70.3456       4 -70.5994
 
 
 
 E-fermi :   2.5877     XC(G=0):  -4.8051     alpha+bet : -8.1680

 Fermi energy:         2.5876705694

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2680      1.00000
      2     -10.1294      1.00000
      3      -8.0781      1.00000
      4      -5.5020      1.00000
      5      -2.1127      1.00000
      6       1.4165      1.00000
      7       4.4295     -0.00000
      8       6.4690     -0.00000
      9       6.6036     -0.00000
     10      10.7005      0.00000
     11      10.8303      0.00000
     12      15.6655      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4316      1.00000
      2      -9.2895      1.00000
      3      -7.2253      1.00000
      4      -4.6367      1.00000
      5      -1.2516      1.00000
      6       2.2820      1.02647
      7       5.1406     -0.00000
      8       7.1461     -0.00000
      9       7.2632     -0.00000
     10       9.1922      0.00000
     11       9.9798      0.00000
     12      11.3892      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4316      1.00000
      2      -9.2895      1.00000
      3      -7.2253      1.00000
      4      -4.6367      1.00000
      5      -1.2516      1.00000
      6       2.2820      1.02647
      7       5.1406     -0.00000
      8       7.1461     -0.00000
      9       7.2632     -0.00000
     10       9.1922      0.00000
     11       9.9798      0.00000
     12      11.3892      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4316      1.00000
      2      -9.2895      1.00000
      3      -7.2253      1.00000
      4      -4.6367      1.00000
      5      -1.2516      1.00000
      6       2.2820      1.02647
      7       5.1406     -0.00000
      8       7.1461     -0.00000
      9       7.2632     -0.00000
     10       9.1922      0.00000
     11       9.9798      0.00000
     12      11.3893      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.9198      1.00000
      2      -6.7654      1.00000
      3      -4.6644      1.00000
      4      -2.0838      1.00000
      5       1.1536      1.00000
      6       2.1880      1.00820
      7       3.3707     -0.00000
      8       4.8956     -0.00000
      9       5.3640     -0.00000
     10       7.3286     -0.00000
     11       7.6811     -0.00000
     12      10.1225      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9198      1.00000
      2      -6.7654      1.00000
      3      -4.6644      1.00000
      4      -2.0838      1.00000
      5       1.1536      1.00000
      6       2.1880      1.00820
      7       3.3707     -0.00000
      8       4.8956     -0.00000
      9       5.3640     -0.00000
     10       7.3286     -0.00000
     11       7.6811     -0.00000
     12       9.8697      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9198      1.00000
      2      -6.7654      1.00000
      3      -4.6644      1.00000
      4      -2.0838      1.00000
      5       1.1536      1.00000
      6       2.1880      1.00820
      7       3.3707     -0.00000
      8       4.8956     -0.00000
      9       5.3640     -0.00000
     10       7.3286     -0.00000
     11       7.6811     -0.00000
     12      10.1886      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7415      1.00000
      2      -3.7149      1.00000
      3      -2.5885      1.00000
      4      -2.5665      1.00000
      5      -0.7698      1.00000
      6       0.0905      1.00000
      7       2.1859      1.00782
      8       2.4073      1.01082
      9       5.1977     -0.00000
     10       5.5740     -0.00000
     11       8.1827      0.00000
     12       8.8215      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7415      1.00000
      2      -3.7149      1.00000
      3      -2.5885      1.00000
      4      -2.5665      1.00000
      5      -0.7698      1.00000
      6       0.0905      1.00000
      7       2.1859      1.00782
      8       2.4073      1.01082
      9       5.1977     -0.00000
     10       5.5740     -0.00000
     11       8.1827      0.00000
     12       8.8215      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7415      1.00000
      2      -3.7149      1.00000
      3      -2.5885      1.00000
      4      -2.5665      1.00000
      5      -0.7698      1.00000
      6       0.0905      1.00000
      7       2.1859      1.00782
      8       2.4073      1.01082
      9       5.1977     -0.00000
     10       5.5740     -0.00000
     11       8.1827      0.00000
     12       8.8215      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7568      1.00000
      2      -7.6076      1.00000
      3      -5.5163      1.00000
      4      -2.9175      1.00000
      5       0.4483      1.00000
      6       3.8196     -0.00000
      7       5.7870     -0.00000
      8       6.2620     -0.00000
      9       6.8536     -0.00000
     10       7.1065     -0.00000
     11       7.2151     -0.00000
     12       8.7058      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7568      1.00000
      2      -7.6076      1.00000
      3      -5.5163      1.00000
      4      -2.9175      1.00000
      5       0.4483      1.00000
      6       3.8196     -0.00000
      7       5.7870     -0.00000
      8       6.2620     -0.00000
      9       6.8537     -0.00000
     10       7.1065     -0.00000
     11       7.2151     -0.00000
     12       8.7058      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7568      1.00000
      2      -7.6076      1.00000
      3      -5.5163      1.00000
      4      -2.9175      1.00000
      5       0.4483      1.00000
      6       3.8196     -0.00000
      7       5.7870     -0.00000
      8       6.2620     -0.00000
      9       6.8537     -0.00000
     10       7.1065     -0.00000
     11       7.2151     -0.00000
     12       8.7058      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3938      1.00000
      2      -4.2367      1.00000
      3      -2.1308      1.00000
      4      -0.4606      1.00000
      5       0.2654      1.00000
      6       1.1604      1.00000
      7       2.9835     -0.00849
      8       3.7691     -0.00000
      9       4.5169     -0.00000
     10       5.2992     -0.00000
     11       6.0349     -0.00000
     12       7.3490     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3938      1.00000
      2      -4.2367      1.00000
      3      -2.1308      1.00000
      4      -0.4606      1.00000
      5       0.2654      1.00000
      6       1.1604      1.00000
      7       2.9835     -0.00849
      8       3.7691     -0.00000
      9       4.5169     -0.00000
     10       5.2992     -0.00000
     11       6.0349     -0.00000
     12       7.3483     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3938      1.00000
      2      -4.2367      1.00000
      3      -2.1308      1.00000
      4      -0.4606      1.00000
      5       0.2654      1.00000
      6       1.1604      1.00000
      7       2.9835     -0.00849
      8       3.7691     -0.00000
      9       4.5169     -0.00000
     10       5.2992     -0.00000
     11       6.0349     -0.00000
     12       7.3373     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3938      1.00000
      2      -4.2367      1.00000
      3      -2.1308      1.00000
      4      -0.4606      1.00000
      5       0.2654      1.00000
      6       1.1604      1.00000
      7       2.9835     -0.00849
      8       3.7691     -0.00000
      9       4.5169     -0.00000
     10       5.2992     -0.00000
     11       6.0349     -0.00000
     12       7.3624     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3938      1.00000
      2      -4.2367      1.00000
      3      -2.1308      1.00000
      4      -0.4606      1.00000
      5       0.2654      1.00000
      6       1.1604      1.00000
      7       2.9835     -0.00849
      8       3.7691     -0.00000
      9       4.5169     -0.00000
     10       5.2992     -0.00000
     11       6.0349     -0.00000
     12       7.3467     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3938      1.00000
      2      -4.2367      1.00000
      3      -2.1308      1.00000
      4      -0.4606      1.00000
      5       0.2654      1.00000
      6       1.1604      1.00000
      7       2.9835     -0.00849
      8       3.7691     -0.00000
      9       4.5169     -0.00000
     10       5.2992     -0.00000
     11       6.0349     -0.00000
     12       7.3482     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.2171      1.00000
      2      -1.1582      1.00000
      3      -1.1519      1.00000
      4      -0.1637      1.00000
      5      -0.1311      1.00000
      6      -0.0713      1.00000
      7       1.6967      1.00000
      8       1.7155      1.00000
      9       3.1876     -0.00009
     10       4.7606     -0.00000
     11       4.9901     -0.00000
     12       5.0153     -0.00000
 Fermi energy:         2.5876705694

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1742      1.00000
      2     -10.0228      1.00000
      3      -7.9485      1.00000
      4      -5.2726      1.00000
      5      -1.8782      1.00000
      6       2.1039      1.00167
      7       4.5384     -0.00000
      8       6.5374     -0.00000
      9       6.7436     -0.00000
     10      10.8038      0.00000
     11      10.9103      0.00000
     12      15.7068      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3409      1.00000
      2      -9.1878      1.00000
      3      -7.1056      1.00000
      4      -4.4245      1.00000
      5      -1.0508      1.00000
      6       2.8692     -0.03141
      7       5.2289     -0.00000
      8       7.2004     -0.00000
      9       7.3816     -0.00000
     10       9.2442      0.00000
     11      10.0325      0.00000
     12      11.4582      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3409      1.00000
      2      -9.1878      1.00000
      3      -7.1056      1.00000
      4      -4.4245      1.00000
      5      -1.0508      1.00000
      6       2.8692     -0.03141
      7       5.2289     -0.00000
      8       7.2004     -0.00000
      9       7.3816     -0.00000
     10       9.2442      0.00000
     11      10.0325      0.00000
     12      11.4582      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3409      1.00000
      2      -9.1878      1.00000
      3      -7.1056      1.00000
      4      -4.4245      1.00000
      5      -1.0508      1.00000
      6       2.8692     -0.03141
      7       5.2289     -0.00000
      8       7.2004     -0.00000
      9       7.3816     -0.00000
     10       9.2442      0.00000
     11      10.0325      0.00000
     12      11.4582      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8368      1.00000
      2      -6.6745      1.00000
      3      -4.5651      1.00000
      4      -1.9050      1.00000
      5       1.2557      1.00000
      6       2.2899      1.02843
      7       3.4416     -0.00000
      8       5.2099     -0.00000
      9       5.4347     -0.00000
     10       7.3672     -0.00000
     11       7.7886     -0.00000
     12      10.1496      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8368      1.00000
      2      -6.6745      1.00000
      3      -4.5651      1.00000
      4      -1.9050      1.00000
      5       1.2557      1.00000
      6       2.2899      1.02843
      7       3.4416     -0.00000
      8       5.2099     -0.00000
      9       5.4347     -0.00000
     10       7.3672     -0.00000
     11       7.7886     -0.00000
     12       9.8390      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8368      1.00000
      2      -6.6745      1.00000
      3      -4.5651      1.00000
      4      -1.9050      1.00000
      5       1.2557      1.00000
      6       2.2899      1.02843
      7       3.4416     -0.00000
      8       5.2099     -0.00000
      9       5.4347     -0.00000
     10       7.3672     -0.00000
     11       7.7886     -0.00000
     12      10.1121      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6814      1.00000
      2      -3.6306      1.00000
      3      -2.5226      1.00000
      4      -2.4749      1.00000
      5      -0.6926      1.00000
      6       0.1616      1.00000
      7       2.2859      1.02735
      8       2.6444      0.26801
      9       5.2832     -0.00000
     10       5.6737     -0.00000
     11       8.3679      0.00000
     12       9.1326      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6814      1.00000
      2      -3.6306      1.00000
      3      -2.5226      1.00000
      4      -2.4749      1.00000
      5      -0.6926      1.00000
      6       0.1616      1.00000
      7       2.2859      1.02735
      8       2.6444      0.26800
      9       5.2832     -0.00000
     10       5.6737     -0.00000
     11       8.3679      0.00000
     12       9.0432      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6814      1.00000
      2      -3.6306      1.00000
      3      -2.5226      1.00000
      4      -2.4749      1.00000
      5      -0.6926      1.00000
      6       0.1616      1.00000
      7       2.2859      1.02735
      8       2.6444      0.26799
      9       5.2832     -0.00000
     10       5.6737     -0.00000
     11       8.3679      0.00000
     12       9.0131      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6715      1.00000
      2      -7.5141      1.00000
      3      -5.4128      1.00000
      4      -2.7339      1.00000
      5       0.5911      1.00000
      6       4.2142     -0.00000
      7       5.8546     -0.00000
      8       6.3230     -0.00000
      9       6.8920     -0.00000
     10       7.1592     -0.00000
     11       7.2776     -0.00000
     12       8.7412      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6715      1.00000
      2      -7.5141      1.00000
      3      -5.4128      1.00000
      4      -2.7339      1.00000
      5       0.5911      1.00000
      6       4.2142     -0.00000
      7       5.8546     -0.00000
      8       6.3230     -0.00000
      9       6.8920     -0.00000
     10       7.1592     -0.00000
     11       7.2776     -0.00000
     12       8.7412      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6715      1.00000
      2      -7.5141      1.00000
      3      -5.4128      1.00000
      4      -2.7339      1.00000
      5       0.5911      1.00000
      6       4.2142     -0.00000
      7       5.8546     -0.00000
      8       6.3230     -0.00000
      9       6.8920     -0.00000
     10       7.1592     -0.00000
     11       7.2776     -0.00000
     12       8.7412      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3179      1.00000
      2      -4.1558      1.00000
      3      -2.0456      1.00000
      4      -0.3788      1.00000
      5       0.3464      1.00000
      6       1.2777      1.00000
      7       3.0483     -0.00264
      8       3.8511     -0.00000
      9       4.6155     -0.00000
     10       5.3800     -0.00000
     11       6.1358     -0.00000
     12       7.5824     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3179      1.00000
      2      -4.1558      1.00000
      3      -2.0456      1.00000
      4      -0.3788      1.00000
      5       0.3464      1.00000
      6       1.2777      1.00000
      7       3.0483     -0.00264
      8       3.8511     -0.00000
      9       4.6155     -0.00000
     10       5.3800     -0.00000
     11       6.1358     -0.00000
     12       7.5825     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3179      1.00000
      2      -4.1558      1.00000
      3      -2.0456      1.00000
      4      -0.3788      1.00000
      5       0.3464      1.00000
      6       1.2777      1.00000
      7       3.0484     -0.00264
      8       3.8511     -0.00000
      9       4.6155     -0.00000
     10       5.3800     -0.00000
     11       6.1358     -0.00000
     12       7.5836     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3179      1.00000
      2      -4.1558      1.00000
      3      -2.0456      1.00000
      4      -0.3788      1.00000
      5       0.3464      1.00000
      6       1.2777      1.00000
      7       3.0484     -0.00264
      8       3.8511     -0.00000
      9       4.6155     -0.00000
     10       5.3800     -0.00000
     11       6.1358     -0.00000
     12       7.5836     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3179      1.00000
      2      -4.1558      1.00000
      3      -2.0456      1.00000
      4      -0.3788      1.00000
      5       0.3464      1.00000
      6       1.2777      1.00000
      7       3.0483     -0.00264
      8       3.8511     -0.00000
      9       4.6155     -0.00000
     10       5.3800     -0.00000
     11       6.1358     -0.00000
     12       7.5830     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3179      1.00000
      2      -4.1558      1.00000
      3      -2.0456      1.00000
      4      -0.3788      1.00000
      5       0.3464      1.00000
      6       1.2777      1.00000
      7       3.0483     -0.00264
      8       3.8511     -0.00000
      9       4.6155     -0.00000
     10       5.3800     -0.00000
     11       6.1358     -0.00000
     12       7.5973     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1719      1.00000
      2      -1.0777      1.00000
      3      -1.0727      1.00000
      4      -0.0779      1.00000
      5      -0.0505      1.00000
      6      -0.0301      1.00000
      7       1.7486      1.00000
      8       1.7623      1.00000
      9       3.2660     -0.00001
     10       4.8612     -0.00000
     11       5.1142     -0.00000
     12       5.1494     -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
115.924 -61.915   0.000  -0.237   0.000  -0.000   0.003  -0.000
-61.915  33.069  -0.000   0.117  -0.000   0.000   0.000   0.000
  0.000  -0.000   2.071   0.000  -0.000  -0.321  -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   2.071   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  -0.259   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
 -0.058   0.025   0.000   0.136  -0.000  -0.000  -0.021   0.000
  0.025  -0.010  -0.000  -0.072   0.000   0.000   0.011  -0.000
  0.000  -0.000   0.016  -0.000   0.000  -0.003   0.000  -0.000
  0.136  -0.072  -0.000   0.162  -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
 -0.021   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     17.8083: real time     17.9286
    FORNL :  cpu time      0.3073: real time      0.3110
    FORCOR:  cpu time      1.8722: real time      1.8819
    OFIELD:  cpu time      0.0005: real time      0.0005

 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
 -----------------------------------------------------------------------------------------------
   0.540E-05 -.233E-05 0.153E+03   0.412E-13 0.248E-13 -.152E+03   -.562E-05 0.251E-05 -.944E+00
   0.177E-05 -.769E-05 0.481E+02   -.113E-12 -.685E-13 -.492E+02   -.145E-05 0.910E-05 0.122E+01
   0.155E-05 -.996E-05 -.492E+02   0.114E-12 0.709E-13 0.502E+02   -.627E-05 0.110E-04 -.104E+01
   0.543E-05 -.315E-05 -.152E+03   -.409E-13 -.224E-13 0.151E+03   -.411E-05 0.249E-05 0.749E+00
 -----------------------------------------------------------------------------------------------
   0.142E-04 -.249E-04 0.179E-01   0.721E-15 0.484E-14 0.568E-13   -.174E-04 0.251E-04 -.200E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000001     -0.000000     -0.111567
      1.42873      0.82488      2.33311         0.000001      0.000001      0.092077
      2.85746      1.64976      4.75408        -0.000003      0.000001      0.009171
      0.00000      0.00000      7.12841         0.000002     -0.000001      0.010319
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004      0.000001     -0.003033


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08809074 eV

  energy  without entropy=      -11.09580211  energy(sigma->0) =      -11.09066119
 
 d Force = 0.2849987E-04[ 0.317E-04, 0.253E-04]  d Energy = 0.3932482E-04-0.108E-04
 d Force = 0.3621208E+00[ 0.362E+00, 0.362E+00]  d Ewald  = 0.3621208E+00-0.876E-09


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


    POTLOK:  cpu time      1.8855: real time      1.8954


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.919E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.0158
 eigenvalue spectrum of G is  4.0158


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


    WAVPRE:  cpu time      0.0054: real time      0.0713
    FEWALD:  cpu time      0.0003: real time      0.0002
    ORTHCH:  cpu time      0.0153: real time      0.0154
    POTLOK:  cpu time      1.8850: real time      1.8951
    EDDIAG:  cpu time     21.6068: real time     21.7619
    CHARGE:  cpu time      0.0878: real time      0.0887
 writing wavefunctions
     LOOP+:  cpu time    211.2194: real time    212.9273


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


    POTLOK:  cpu time      0.6449: real time      0.6501
    SETDIJ:  cpu time      1.2332: real time      1.2379
    TRIAL :  cpu time     21.9530: real time     22.1210
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0888: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     23.9227: real time     24.1023

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2147718E-03  (-0.1530216E-03)
 number of electron      12.0000000 magnetization       0.2308323
 augmentation part       -0.0034396 magnetization       0.0002425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       253.84062416
  -Hartree energ DENC   =      -484.96510334
  -exchange      EXHF   =        26.36575066
  -V(xc)+E(xc)   XCENC  =       -66.95250651
  PAW double counting   =     83249.41522189   -83168.64835045
  entropy T*S    EENTRO =         0.00767319
  eigenvalues    EBANDS =       -35.06061191
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08787016 eV

  energy without entropy =      -11.09554335  energy(sigma->0) =      -11.09042789
  exchange ACFDT corr.  =         0.00300779  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6439: real time      0.6488
    SETDIJ:  cpu time      1.2358: real time      1.2413
    TRIAL :  cpu time     22.0591: real time     22.2270
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0884: real time      0.0892
    --------------------------------------------
      LOOP:  cpu time     24.0287: real time     24.2079

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7762715E-04  (-0.5519456E-04)
 number of electron      12.0000000 magnetization       0.2308746
 augmentation part       -0.0034387 magnetization       0.0002437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       253.84062416
  -Hartree energ DENC   =      -485.06188261
  -exchange      EXHF   =        26.36630820
  -V(xc)+E(xc)   XCENC  =       -66.95230904
  PAW double counting   =     83250.69039556   -83169.92354712
  entropy T*S    EENTRO =         0.00767400
  eigenvalues    EBANDS =       -34.96464330
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08794779 eV

  energy without entropy =      -11.09562179  energy(sigma->0) =      -11.09050579
  exchange ACFDT corr.  =         0.00300959  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6434: real time      0.6483
    SETDIJ:  cpu time      1.2332: real time      1.2383
    TRIAL :  cpu time     21.9881: real time     22.1566
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0887: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     23.9549: real time     24.1341

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4105683E-04  (-0.4738450E-04)
 number of electron      12.0000000 magnetization       0.2308781
 augmentation part       -0.0034371 magnetization       0.0002444

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       253.84062416
  -Hartree energ DENC   =      -485.13504609
  -exchange      EXHF   =        26.36682653
  -V(xc)+E(xc)   XCENC  =       -66.95212341
  PAW double counting   =     83252.90269881   -83172.13587194
  entropy T*S    EENTRO =         0.00767731
  eigenvalues    EBANDS =       -34.89220407
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08798885 eV

  energy without entropy =      -11.09566616  energy(sigma->0) =      -11.09054795
  exchange ACFDT corr.  =         0.00301096  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6440: real time      0.6489
    SETDIJ:  cpu time      1.2282: real time      1.2330
    TRIAL :  cpu time     22.0271: real time     22.1950
    CORREC:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0885: real time      0.0894
    --------------------------------------------
      LOOP:  cpu time     23.9892: real time     24.1679

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2557317E-04  (-0.1813602E-04)
 number of electron      12.0000000 magnetization       0.2308530
 augmentation part       -0.0034356 magnetization       0.0002447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       253.84062416
  -Hartree energ DENC   =      -485.14448097
  -exchange      EXHF   =        26.36704227
  -V(xc)+E(xc)   XCENC  =       -66.95204520
  PAW double counting   =     83254.87827143   -83174.11145094
  entropy T*S    EENTRO =         0.00768331
  eigenvalues    EBANDS =       -34.88308565
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08801442 eV

  energy without entropy =      -11.09569773  energy(sigma->0) =      -11.09057552
  exchange ACFDT corr.  =         0.00301530  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6499: real time      0.6547
    SETDIJ:  cpu time      1.2297: real time      1.2347
    TRIAL :  cpu time     22.0961: real time     22.2648
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0889: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time     24.0659: real time     24.2454

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1382647E-04  (-0.1281829E-04)
 number of electron      12.0000000 magnetization       0.2308308
 augmentation part       -0.0034345 magnetization       0.0002449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       253.84062416
  -Hartree energ DENC   =      -485.11766799
  -exchange      EXHF   =        26.36701515
  -V(xc)+E(xc)   XCENC  =       -66.95205436
  PAW double counting   =     83255.97624555   -83175.20941724
  entropy T*S    EENTRO =         0.00768792
  eigenvalues    EBANDS =       -34.90988998
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08802824 eV

  energy without entropy =      -11.09571616  energy(sigma->0) =      -11.09059088
  exchange ACFDT corr.  =         0.00301759  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6444: real time      0.6493
    SETDIJ:  cpu time      1.2290: real time      1.2341
    TRIAL :  cpu time     21.9631: real time     22.1309
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.6877: real time     21.8442
    CHARGE:  cpu time      0.0880: real time      0.0889
    --------------------------------------------
      LOOP:  cpu time     45.6137: real time     45.9489

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6465343E-05  (-0.4628386E-05)
 number of electron      12.0000000 magnetization       0.2308274
 augmentation part       -0.0034338 magnetization       0.0002450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       253.84062416
  -Hartree energ DENC   =      -485.09506481
  -exchange      EXHF   =        26.36688266
  -V(xc)+E(xc)   XCENC  =       -66.95208734
  PAW double counting   =     83256.34742923   -83175.58058977
  entropy T*S    EENTRO =         0.00768889
  eigenvalues    EBANDS =       -34.93239387
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08803471 eV

  energy without entropy =      -11.09572360  energy(sigma->0) =      -11.09059767
  exchange ACFDT corr.  =         0.00301811  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9017


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5677       2 -70.3358       3 -70.3466       4 -70.5983
 
 
 
 E-fermi :   2.5891     XC(G=0):  -4.8045     alpha+bet : -8.1680

 Fermi energy:         2.5891491046

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2730      1.00000
      2     -10.1304      1.00000
      3      -8.0804      1.00000
      4      -5.5008      1.00000
      5      -2.1132      1.00000
      6       1.4192      1.00000
      7       4.4313     -0.00000
      8       6.4704     -0.00000
      9       6.6054     -0.00000
     10      10.7025      0.00000
     11      10.8307      0.00000
     12      15.6604      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4367      1.00000
      2      -9.2906      1.00000
      3      -7.2276      1.00000
      4      -4.6355      1.00000
      5      -1.2521      1.00000
      6       2.2846      1.02656
      7       5.1424     -0.00000
      8       7.1473     -0.00000
      9       7.2648     -0.00000
     10       9.1878      0.00000
     11       9.9792      0.00000
     12      11.3816      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4367      1.00000
      2      -9.2906      1.00000
      3      -7.2276      1.00000
      4      -4.6355      1.00000
      5      -1.2521      1.00000
      6       2.2846      1.02656
      7       5.1424     -0.00000
      8       7.1473     -0.00000
      9       7.2648     -0.00000
     10       9.1878      0.00000
     11       9.9792      0.00000
     12      11.3815      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4367      1.00000
      2      -9.2906      1.00000
      3      -7.2276      1.00000
      4      -4.6355      1.00000
      5      -1.2521      1.00000
      6       2.2846      1.02656
      7       5.1424     -0.00000
      8       7.1473     -0.00000
      9       7.2648     -0.00000
     10       9.1878      0.00000
     11       9.9792      0.00000
     12      11.3816      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.9249      1.00000
      2      -6.7664      1.00000
      3      -4.6667      1.00000
      4      -2.0827      1.00000
      5       1.1524      1.00000
      6       2.1839      1.00747
      7       3.3700     -0.00000
      8       4.8980     -0.00000
      9       5.3619     -0.00000
     10       7.3305     -0.00000
     11       7.6821     -0.00000
     12       9.9831      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9249      1.00000
      2      -6.7664      1.00000
      3      -4.6667      1.00000
      4      -2.0827      1.00000
      5       1.1524      1.00000
      6       2.1839      1.00747
      7       3.3700     -0.00000
      8       4.8980     -0.00000
      9       5.3619     -0.00000
     10       7.3305     -0.00000
     11       7.6821     -0.00000
     12       9.7193      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9249      1.00000
      2      -6.7664      1.00000
      3      -4.6667      1.00000
      4      -2.0827      1.00000
      5       1.1524      1.00000
      6       2.1839      1.00747
      7       3.3700     -0.00000
      8       4.8980     -0.00000
      9       5.3619     -0.00000
     10       7.3305     -0.00000
     11       7.6821     -0.00000
     12      10.0526      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7464      1.00000
      2      -3.7202      1.00000
      3      -2.5896      1.00000
      4      -2.5674      1.00000
      5      -0.7722      1.00000
      6       0.0887      1.00000
      7       2.1872      1.00772
      8       2.4083      1.01204
      9       5.1971     -0.00000
     10       5.5739     -0.00000
     11       8.1853      0.00000
     12       8.8228      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7464      1.00000
      2      -3.7202      1.00000
      3      -2.5896      1.00000
      4      -2.5674      1.00000
      5      -0.7722      1.00000
      6       0.0887      1.00000
      7       2.1872      1.00772
      8       2.4083      1.01204
      9       5.1971     -0.00000
     10       5.5739     -0.00000
     11       8.1853      0.00000
     12       8.8228      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7464      1.00000
      2      -3.7202      1.00000
      3      -2.5896      1.00000
      4      -2.5674      1.00000
      5      -0.7722      1.00000
      6       0.0887      1.00000
      7       2.1872      1.00772
      8       2.4083      1.01204
      9       5.1971     -0.00000
     10       5.5739     -0.00000
     11       8.1853      0.00000
     12       8.8228      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7619      1.00000
      2      -7.6086      1.00000
      3      -5.5187      1.00000
      4      -2.9164      1.00000
      5       0.4477      1.00000
      6       3.8215     -0.00000
      7       5.7840     -0.00000
      8       6.2579     -0.00000
      9       6.8537     -0.00000
     10       7.1059     -0.00000
     11       7.2145     -0.00000
     12       8.7022      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7619      1.00000
      2      -7.6086      1.00000
      3      -5.5187      1.00000
      4      -2.9164      1.00000
      5       0.4477      1.00000
      6       3.8215     -0.00000
      7       5.7840     -0.00000
      8       6.2579     -0.00000
      9       6.8537     -0.00000
     10       7.1059     -0.00000
     11       7.2145     -0.00000
     12       8.7022      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7619      1.00000
      2      -7.6086      1.00000
      3      -5.5187      1.00000
      4      -2.9164      1.00000
      5       0.4477      1.00000
      6       3.8215     -0.00000
      7       5.7840     -0.00000
      8       6.2579     -0.00000
      9       6.8537     -0.00000
     10       7.1059     -0.00000
     11       7.2145     -0.00000
     12       8.7022      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3989      1.00000
      2      -4.2377      1.00000
      3      -2.1332      1.00000
      4      -0.4652      1.00000
      5       0.2653      1.00000
      6       1.1603      1.00000
      7       2.9816     -0.00903
      8       3.7676     -0.00000
      9       4.5136     -0.00000
     10       5.2991     -0.00000
     11       6.0352     -0.00000
     12       7.3367     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3989      1.00000
      2      -4.2377      1.00000
      3      -2.1332      1.00000
      4      -0.4652      1.00000
      5       0.2653      1.00000
      6       1.1603      1.00000
      7       2.9816     -0.00903
      8       3.7676     -0.00000
      9       4.5136     -0.00000
     10       5.2991     -0.00000
     11       6.0352     -0.00000
     12       7.3361     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3989      1.00000
      2      -4.2377      1.00000
      3      -2.1332      1.00000
      4      -0.4652      1.00000
      5       0.2653      1.00000
      6       1.1603      1.00000
      7       2.9816     -0.00903
      8       3.7676     -0.00000
      9       4.5136     -0.00000
     10       5.2991     -0.00000
     11       6.0352     -0.00000
     12       7.3269     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3989      1.00000
      2      -4.2377      1.00000
      3      -2.1332      1.00000
      4      -0.4652      1.00000
      5       0.2653      1.00000
      6       1.1603      1.00000
      7       2.9816     -0.00903
      8       3.7676     -0.00000
      9       4.5136     -0.00000
     10       5.2991     -0.00000
     11       6.0352     -0.00000
     12       7.3480     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3989      1.00000
      2      -4.2377      1.00000
      3      -2.1332      1.00000
      4      -0.4652      1.00000
      5       0.2653      1.00000
      6       1.1603      1.00000
      7       2.9816     -0.00903
      8       3.7676     -0.00000
      9       4.5136     -0.00000
     10       5.2991     -0.00000
     11       6.0352     -0.00000
     12       7.3348     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3989      1.00000
      2      -4.2377      1.00000
      3      -2.1332      1.00000
      4      -0.4652      1.00000
      5       0.2653      1.00000
      6       1.1603      1.00000
      7       2.9816     -0.00903
      8       3.7676     -0.00000
      9       4.5136     -0.00000
     10       5.2991     -0.00000
     11       6.0352     -0.00000
     12       7.3360     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.2219      1.00000
      2      -1.1631      1.00000
      3      -1.1573      1.00000
      4      -0.1649      1.00000
      5      -0.1322      1.00000
      6      -0.0725      1.00000
      7       1.6949      1.00000
      8       1.7130      1.00000
      9       3.1860     -0.00010
     10       4.7619     -0.00000
     11       4.9917     -0.00000
     12       5.0164     -0.00000
 Fermi energy:         2.5891491046

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1795      1.00000
      2     -10.0240      1.00000
      3      -7.9510      1.00000
      4      -5.2718      1.00000
      5      -1.8791      1.00000
      6       2.1065      1.00168
      7       4.5403     -0.00000
      8       6.5387     -0.00000
      9       6.7456     -0.00000
     10      10.8056      0.00000
     11      10.9109      0.00000
     12      15.7017      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3461      1.00000
      2      -9.1890      1.00000
      3      -7.1081      1.00000
      4      -4.4236      1.00000
      5      -1.0517      1.00000
      6       2.8717     -0.03134
      7       5.2308     -0.00000
      8       7.2015     -0.00000
      9       7.3833     -0.00000
     10       9.2398      0.00000
     11      10.0317      0.00000
     12      11.4519      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3461      1.00000
      2      -9.1890      1.00000
      3      -7.1081      1.00000
      4      -4.4236      1.00000
      5      -1.0517      1.00000
      6       2.8717     -0.03134
      7       5.2308     -0.00000
      8       7.2015     -0.00000
      9       7.3833     -0.00000
     10       9.2398      0.00000
     11      10.0317      0.00000
     12      11.4519      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3461      1.00000
      2      -9.1890      1.00000
      3      -7.1081      1.00000
      4      -4.4236      1.00000
      5      -1.0517      1.00000
      6       2.8717     -0.03134
      7       5.2308     -0.00000
      8       7.2015     -0.00000
      9       7.3833     -0.00000
     10       9.2398      0.00000
     11      10.0317      0.00000
     12      11.4519      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8420      1.00000
      2      -6.6757      1.00000
      3      -4.5677      1.00000
      4      -1.9043      1.00000
      5       1.2541      1.00000
      6       2.2859      1.02716
      7       3.4408     -0.00000
      8       5.2119     -0.00000
      9       5.4326     -0.00000
     10       7.3691     -0.00000
     11       7.7893     -0.00000
     12       9.9984      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8420      1.00000
      2      -6.6757      1.00000
      3      -4.5677      1.00000
      4      -1.9043      1.00000
      5       1.2541      1.00000
      6       2.2859      1.02716
      7       3.4408     -0.00000
      8       5.2119     -0.00000
      9       5.4326     -0.00000
     10       7.3691     -0.00000
     11       7.7893     -0.00000
     12       9.6101      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8420      1.00000
      2      -6.6757      1.00000
      3      -4.5677      1.00000
      4      -1.9043      1.00000
      5       1.2541      1.00000
      6       2.2859      1.02716
      7       3.4408     -0.00000
      8       5.2119     -0.00000
      9       5.4326     -0.00000
     10       7.3691     -0.00000
     11       7.7893     -0.00000
     12       9.9644      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6863      1.00000
      2      -3.6360      1.00000
      3      -2.5239      1.00000
      4      -2.4761      1.00000
      5      -0.6954      1.00000
      6       0.1596      1.00000
      7       2.2870      1.02715
      8       2.6444      0.27382
      9       5.2824     -0.00000
     10       5.6732     -0.00000
     11       8.3705      0.00000
     12       9.0920      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6863      1.00000
      2      -3.6360      1.00000
      3      -2.5239      1.00000
      4      -2.4761      1.00000
      5      -0.6954      1.00000
      6       0.1596      1.00000
      7       2.2870      1.02715
      8       2.6444      0.27383
      9       5.2824     -0.00000
     10       5.6732     -0.00000
     11       8.3705      0.00000
     12       9.0331      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6863      1.00000
      2      -3.6360      1.00000
      3      -2.5239      1.00000
      4      -2.4761      1.00000
      5      -0.6954      1.00000
      6       0.1596      1.00000
      7       2.2870      1.02715
      8       2.6444      0.27382
      9       5.2824     -0.00000
     10       5.6732     -0.00000
     11       8.3705      0.00000
     12       9.0141      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6768      1.00000
      2      -7.5153      1.00000
      3      -5.4153      1.00000
      4      -2.7331      1.00000
      5       0.5902      1.00000
      6       4.2158     -0.00000
      7       5.8516     -0.00000
      8       6.3190     -0.00000
      9       6.8920     -0.00000
     10       7.1584     -0.00000
     11       7.2768     -0.00000
     12       8.7371      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6768      1.00000
      2      -7.5153      1.00000
      3      -5.4153      1.00000
      4      -2.7331      1.00000
      5       0.5902      1.00000
      6       4.2158     -0.00000
      7       5.8516     -0.00000
      8       6.3190     -0.00000
      9       6.8920     -0.00000
     10       7.1584     -0.00000
     11       7.2768     -0.00000
     12       8.7371      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6768      1.00000
      2      -7.5153      1.00000
      3      -5.4153      1.00000
      4      -2.7331      1.00000
      5       0.5902      1.00000
      6       4.2158     -0.00000
      7       5.8516     -0.00000
      8       6.3190     -0.00000
      9       6.8920     -0.00000
     10       7.1584     -0.00000
     11       7.2768     -0.00000
     12       8.7371      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3231      1.00000
      2      -4.1570      1.00000
      3      -2.0483      1.00000
      4      -0.3837      1.00000
      5       0.3461      1.00000
      6       1.2773      1.00000
      7       3.0463     -0.00286
      8       3.8492     -0.00000
      9       4.6120     -0.00000
     10       5.3795     -0.00000
     11       6.1358     -0.00000
     12       7.5735     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3231      1.00000
      2      -4.1570      1.00000
      3      -2.0483      1.00000
      4      -0.3837      1.00000
      5       0.3461      1.00000
      6       1.2773      1.00000
      7       3.0463     -0.00286
      8       3.8492     -0.00000
      9       4.6120     -0.00000
     10       5.3795     -0.00000
     11       6.1358     -0.00000
     12       7.5737     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3231      1.00000
      2      -4.1570      1.00000
      3      -2.0483      1.00000
      4      -0.3837      1.00000
      5       0.3461      1.00000
      6       1.2773      1.00000
      7       3.0463     -0.00286
      8       3.8492     -0.00000
      9       4.6120     -0.00000
     10       5.3795     -0.00000
     11       6.1358     -0.00000
     12       7.5761     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3231      1.00000
      2      -4.1570      1.00000
      3      -2.0483      1.00000
      4      -0.3837      1.00000
      5       0.3461      1.00000
      6       1.2773      1.00000
      7       3.0463     -0.00286
      8       3.8492     -0.00000
      9       4.6120     -0.00000
     10       5.3795     -0.00000
     11       6.1358     -0.00000
     12       7.5761     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3231      1.00000
      2      -4.1570      1.00000
      3      -2.0483      1.00000
      4      -0.3837      1.00000
      5       0.3461      1.00000
      6       1.2773      1.00000
      7       3.0463     -0.00286
      8       3.8492     -0.00000
      9       4.6120     -0.00000
     10       5.3795     -0.00000
     11       6.1358     -0.00000
     12       7.5740     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3231      1.00000
      2      -4.1570      1.00000
      3      -2.0483      1.00000
      4      -0.3837      1.00000
      5       0.3461      1.00000
      6       1.2773      1.00000
      7       3.0463     -0.00286
      8       3.8492     -0.00000
      9       4.6120     -0.00000
     10       5.3795     -0.00000
     11       6.1358     -0.00000
     12       7.5905     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1767      1.00000
      2      -1.0828      1.00000
      3      -1.0782      1.00000
      4      -0.0793      1.00000
      5      -0.0517      1.00000
      6      -0.0314      1.00000
      7       1.7464      1.00000
      8       1.7596      1.00000
      9       3.2642     -0.00001
     10       4.8624     -0.00000
     11       5.1154     -0.00000
     12       5.1499     -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
115.911 -61.908   0.000  -0.237  -0.000   0.000   0.003  -0.000
-61.908  33.066  -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
 -0.237   0.117   0.000   1.689   0.000  -0.000  -0.259  -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  -0.259  -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
 -0.060   0.026  -0.000   0.136   0.000   0.000  -0.021  -0.000
  0.026  -0.011   0.000  -0.072  -0.000  -0.000   0.011   0.000
 -0.000   0.000   0.016   0.000  -0.000  -0.003  -0.000   0.000
  0.136  -0.072   0.000   0.162  -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
 -0.021   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     17.8030: real time     17.9257
    FORNL :  cpu time      0.3072: real time      0.3111
    FORCOR:  cpu time      1.8742: real time      1.8841
    OFIELD:  cpu time      0.0005: real time      0.0005

 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
 -----------------------------------------------------------------------------------------------
   -.241E-05 -.587E-06 0.153E+03   0.411E-13 0.247E-13 -.152E+03   0.254E-05 0.330E-06 -.942E+00
   -.147E-05 0.592E-05 0.481E+02   -.114E-12 -.666E-13 -.492E+02   0.204E-05 -.640E-05 0.121E+01
   -.579E-05 0.129E-04 -.492E+02   0.111E-12 0.691E-13 0.502E+02   0.623E-05 -.133E-04 -.102E+01
   -.620E-06 -.426E-05 -.152E+03   -.380E-13 -.224E-13 0.151E+03   0.187E-05 0.362E-05 0.770E+00
 -----------------------------------------------------------------------------------------------
   -.124E-04 0.141E-04 0.609E-02   0.721E-15 0.484E-14 0.000E+00   0.127E-04 -.157E-04 0.124E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000     -0.122579
      1.42873      0.82488      2.33311        -0.000000     -0.000000      0.082530
      2.85746      1.64976      4.75228         0.000000      0.000000      0.018712
      0.00000      0.00000      7.12591         0.000000     -0.000001      0.021337
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000002      0.020266


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08803471 eV

  energy  without entropy=      -11.09572360  energy(sigma->0) =      -11.09059767
 
 d Force =-0.6457811E-04[-0.869E-04,-0.422E-04]  d Energy =-0.5602775E-04-0.855E-05
 d Force =-0.4669763E+00[-0.467E+00,-0.467E+00]  d Ewald  =-0.4669763E+00 0.234E-08


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


    POTLOK:  cpu time      1.8846: real time      1.8948


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.389E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.3577
 eigenvalue spectrum of G is  4.3577


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


    WAVPRE:  cpu time      0.0053: real time      0.0620
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0155: real time      0.0156
    POTLOK:  cpu time      1.8852: real time      1.8958
    EDDIAG:  cpu time     21.7023: real time     21.8607
    CHARGE:  cpu time      0.0884: real time      0.0893
 writing wavefunctions
     LOOP+:  cpu time    211.3368: real time    213.0452


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


    POTLOK:  cpu time      0.6468: real time      0.6522
    SETDIJ:  cpu time      1.2327: real time      1.2378
    TRIAL :  cpu time     21.7569: real time     21.9259
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0883: real time      0.0892
    --------------------------------------------
      LOOP:  cpu time     23.7278: real time     23.9088

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7265246E-03  (-0.1044832E-02)
 number of electron      12.0000000 magnetization       0.2316306
 augmentation part       -0.0034799 magnetization       0.0002490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.93211552
  -Hartree energ DENC   =      -484.62132238
  -exchange      EXHF   =        26.36437188
  -V(xc)+E(xc)   XCENC  =       -66.95292422
  PAW double counting   =     83216.00725742   -83135.24014111
  entropy T*S    EENTRO =         0.00776133
  eigenvalues    EBANDS =       -34.49383426
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08730172 eV

  energy without entropy =      -11.09506305  energy(sigma->0) =      -11.08988883
  exchange ACFDT corr.  =         0.00307841  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6443: real time      0.6493
    SETDIJ:  cpu time      1.2267: real time      1.2320
    TRIAL :  cpu time     22.1064: real time     22.2756
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0886: real time      0.0915
    --------------------------------------------
      LOOP:  cpu time     24.0674: real time     24.2498

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4529812E-03  (-0.2665885E-03)
 number of electron      12.0000000 magnetization       0.2315258
 augmentation part       -0.0034732 magnetization       0.0002461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.93211552
  -Hartree energ DENC   =      -484.32981737
  -exchange      EXHF   =        26.36275989
  -V(xc)+E(xc)   XCENC  =       -66.95347350
  PAW double counting   =     83217.16837723   -83136.40118485
  entropy T*S    EENTRO =         0.00776373
  eigenvalues    EBANDS =       -34.78372611
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08775470 eV

  energy without entropy =      -11.09551843  energy(sigma->0) =      -11.09034261
  exchange ACFDT corr.  =         0.00308057  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6444: real time      0.6493
    SETDIJ:  cpu time      1.2247: real time      1.2300
    TRIAL :  cpu time     22.0214: real time     22.1912
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0880: real time      0.0889
    --------------------------------------------
      LOOP:  cpu time     23.9801: real time     24.1610

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1675435E-03  (-0.2561958E-03)
 number of electron      12.0000000 magnetization       0.2315476
 augmentation part       -0.0034719 magnetization       0.0002450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.93211552
  -Hartree energ DENC   =      -484.11625068
  -exchange      EXHF   =        26.36139152
  -V(xc)+E(xc)   XCENC  =       -66.95394989
  PAW double counting   =     83219.55320403   -83138.78596963
  entropy T*S    EENTRO =         0.00775125
  eigenvalues    EBANDS =       -34.99566000
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08792224 eV

  energy without entropy =      -11.09567350  energy(sigma->0) =      -11.09050600
  exchange ACFDT corr.  =         0.00307712  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6444: real time      0.6494
    SETDIJ:  cpu time      1.2261: real time      1.2310
    TRIAL :  cpu time     21.9161: real time     22.0858
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0887: real time      0.0896
    --------------------------------------------
      LOOP:  cpu time     23.8767: real time     24.0572

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1018028E-03  (-0.9501168E-04)
 number of electron      12.0000000 magnetization       0.2316101
 augmentation part       -0.0034746 magnetization       0.0002448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.93211552
  -Hartree energ DENC   =      -484.10964523
  -exchange      EXHF   =        26.36098014
  -V(xc)+E(xc)   XCENC  =       -66.95411414
  PAW double counting   =     83221.83112718   -83141.06392878
  entropy T*S    EENTRO =         0.00774077
  eigenvalues    EBANDS =       -35.00174316
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08802405 eV

  energy without entropy =      -11.09576482  energy(sigma->0) =      -11.09060430
  exchange ACFDT corr.  =         0.00308672  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6493
    SETDIJ:  cpu time      1.2302: real time      1.2354
    TRIAL :  cpu time     22.1204: real time     22.2923
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0883: real time      0.0892
    --------------------------------------------
      LOOP:  cpu time     24.0839: real time     24.2674

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6423455E-04  (-0.5933540E-04)
 number of electron      12.0000000 magnetization       0.2316477
 augmentation part       -0.0034777 magnetization       0.0002445

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.93211552
  -Hartree energ DENC   =      -484.20425803
  -exchange      EXHF   =        26.36120311
  -V(xc)+E(xc)   XCENC  =       -66.95406140
  PAW double counting   =     83223.97956325   -83143.21240423
  entropy T*S    EENTRO =         0.00773682
  eigenvalues    EBANDS =       -34.90742042
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08808828 eV

  energy without entropy =      -11.09582510  energy(sigma->0) =      -11.09066722
  exchange ACFDT corr.  =         0.00307247  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6444: real time      0.6494
    SETDIJ:  cpu time      1.2258: real time      1.2309
    TRIAL :  cpu time     22.0600: real time     22.2313
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0885: real time      0.0894
    --------------------------------------------
      LOOP:  cpu time     24.0202: real time     24.2026

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1712653E-04  (-0.2042216E-04)
 number of electron      12.0000000 magnetization       0.2316516
 augmentation part       -0.0034789 magnetization       0.0002441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.93211552
  -Hartree energ DENC   =      -484.26986967
  -exchange      EXHF   =        26.36153820
  -V(xc)+E(xc)   XCENC  =       -66.95396124
  PAW double counting   =     83227.01136488   -83146.24427068
  entropy T*S    EENTRO =         0.00773633
  eigenvalues    EBANDS =       -34.84219239
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08810541 eV

  energy without entropy =      -11.09584174  energy(sigma->0) =      -11.09068419
  exchange ACFDT corr.  =         0.00306690  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6442: real time      0.6492
    SETDIJ:  cpu time      1.2286: real time      1.2336
    TRIAL :  cpu time     22.0630: real time     22.2345
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0881: real time      0.0890
    --------------------------------------------
      LOOP:  cpu time     24.0255: real time     24.2080

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1503044E-04  (-0.1786262E-04)
 number of electron      12.0000000 magnetization       0.2316391
 augmentation part       -0.0034781 magnetization       0.0002437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.93211552
  -Hartree energ DENC   =      -484.26966078
  -exchange      EXHF   =        26.36170504
  -V(xc)+E(xc)   XCENC  =       -66.95391011
  PAW double counting   =     83231.07860225   -83150.31153668
  entropy T*S    EENTRO =         0.00773758
  eigenvalues    EBANDS =       -34.84260516
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08812044 eV

  energy without entropy =      -11.09585801  energy(sigma->0) =      -11.09069963
  exchange ACFDT corr.  =         0.00306638  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6489
    SETDIJ:  cpu time      1.2361: real time      1.2415
    TRIAL :  cpu time     22.0362: real time     22.2060
    CORREC:  cpu time      0.0007: real time      0.0007
    EDDIAG:  cpu time     21.7033: real time     21.8623
    CHARGE:  cpu time      0.0881: real time      0.0889
    --------------------------------------------
      LOOP:  cpu time     45.7091: real time     46.0493

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6658694E-05  (-0.6832859E-05)
 number of electron      12.0000000 magnetization       0.2316310
 augmentation part       -0.0034761 magnetization       0.0002436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       252.93211552
  -Hartree energ DENC   =      -484.23950382
  -exchange      EXHF   =        26.36164796
  -V(xc)+E(xc)   XCENC  =       -66.95390981
  PAW double counting   =     83235.59820383   -83154.83114810
  entropy T*S    EENTRO =         0.00773920
  eigenvalues    EBANDS =       -34.87275764
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08812710 eV

  energy without entropy =      -11.09586630  energy(sigma->0) =      -11.09070683
  exchange ACFDT corr.  =         0.00306614  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0885


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5503       2 -70.3238       3 -70.3492       4 -70.6132
 
 
 
 E-fermi :   2.5866     XC(G=0):  -4.8056     alpha+bet : -8.1680

 Fermi energy:         2.5865500921

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2619      1.00000
      2     -10.1272      1.00000
      3      -8.0754      1.00000
      4      -5.5023      1.00000
      5      -2.1116      1.00000
      6       1.4143      1.00000
      7       4.4273     -0.00000
      8       6.4671     -0.00000
      9       6.6016     -0.00000
     10      10.6986      0.00000
     11      10.8295      0.00000
     12      15.6714      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4255      1.00000
      2      -9.2874      1.00000
      3      -7.2226      1.00000
      4      -4.6370      1.00000
      5      -1.2505      1.00000
      6       2.2798      1.02624
      7       5.1384     -0.00000
      8       7.1444     -0.00000
      9       7.2613     -0.00000
     10       9.1977      0.00000
     11       9.9813      0.00000
     12      11.3663      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4255      1.00000
      2      -9.2874      1.00000
      3      -7.2226      1.00000
      4      -4.6370      1.00000
      5      -1.2505      1.00000
      6       2.2798      1.02624
      7       5.1384     -0.00000
      8       7.1444     -0.00000
      9       7.2613     -0.00000
     10       9.1977      0.00000
     11       9.9813      0.00000
     12      11.3663      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4255      1.00000
      2      -9.2874      1.00000
      3      -7.2226      1.00000
      4      -4.6370      1.00000
      5      -1.2505      1.00000
      6       2.2798      1.02624
      7       5.1384     -0.00000
      8       7.1444     -0.00000
      9       7.2613     -0.00000
     10       9.1977      0.00000
     11       9.9813      0.00000
     12      11.3663      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.9136      1.00000
      2      -6.7632      1.00000
      3      -4.6616      1.00000
      4      -2.0840      1.00000
      5       1.1555      1.00000
      6       2.1931      1.00887
      7       3.3724     -0.00000
      8       4.8935     -0.00000
      9       5.3665     -0.00000
     10       7.3265     -0.00000
     11       7.6807     -0.00000
     12       9.8086      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9136      1.00000
      2      -6.7632      1.00000
      3      -4.6616      1.00000
      4      -2.0840      1.00000
      5       1.1555      1.00000
      6       2.1931      1.00887
      7       3.3724     -0.00000
      8       4.8935     -0.00000
      9       5.3665     -0.00000
     10       7.3265     -0.00000
     11       7.6807     -0.00000
     12       9.4523      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9136      1.00000
      2      -6.7632      1.00000
      3      -4.6616      1.00000
      4      -2.0840      1.00000
      5       1.1555      1.00000
      6       2.1931      1.00887
      7       3.3724     -0.00000
      8       4.8935     -0.00000
      9       5.3665     -0.00000
     10       7.3265     -0.00000
     11       7.6807     -0.00000
     12       9.8720      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7354      1.00000
      2      -3.7087      1.00000
      3      -2.5852      1.00000
      4      -2.5656      1.00000
      5      -0.7669      1.00000
      6       0.0928      1.00000
      7       2.1854      1.00787
      8       2.4069      1.01054
      9       5.1988     -0.00000
     10       5.5749     -0.00000
     11       8.1805      0.00000
     12       8.8205      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7354      1.00000
      2      -3.7087      1.00000
      3      -2.5852      1.00000
      4      -2.5656      1.00000
      5      -0.7669      1.00000
      6       0.0928      1.00000
      7       2.1854      1.00787
      8       2.4069      1.01054
      9       5.1988     -0.00000
     10       5.5749     -0.00000
     11       8.1805      0.00000
     12       8.8205      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7354      1.00000
      2      -3.7087      1.00000
      3      -2.5852      1.00000
      4      -2.5656      1.00000
      5      -0.7669      1.00000
      6       0.0928      1.00000
      7       2.1854      1.00787
      8       2.4069      1.01054
      9       5.1988     -0.00000
     10       5.5749     -0.00000
     11       8.1805      0.00000
     12       8.8205      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7507      1.00000
      2      -7.6055      1.00000
      3      -5.5136      1.00000
      4      -2.9178      1.00000
      5       0.4495      1.00000
      6       3.8183     -0.00000
      7       5.7908     -0.00000
      8       6.2671     -0.00000
      9       6.8534     -0.00000
     10       7.1093     -0.00000
     11       7.2156     -0.00000
     12       8.7030      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7507      1.00000
      2      -7.6055      1.00000
      3      -5.5136      1.00000
      4      -2.9179      1.00000
      5       0.4495      1.00000
      6       3.8183     -0.00000
      7       5.7908     -0.00000
      8       6.2671     -0.00000
      9       6.8534     -0.00000
     10       7.1093     -0.00000
     11       7.2156     -0.00000
     12       8.7030      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7507      1.00000
      2      -7.6055      1.00000
      3      -5.5136      1.00000
      4      -2.9178      1.00000
      5       0.4495      1.00000
      6       3.8183     -0.00000
      7       5.7908     -0.00000
      8       6.2671     -0.00000
      9       6.8534     -0.00000
     10       7.1093     -0.00000
     11       7.2156     -0.00000
     12       8.7030      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3877      1.00000
      2      -4.2346      1.00000
      3      -2.1280      1.00000
      4      -0.4549      1.00000
      5       0.2664      1.00000
      6       1.1616      1.00000
      7       2.9859     -0.00803
      8       3.7712     -0.00000
      9       4.5212     -0.00000
     10       5.3005     -0.00000
     11       6.0356     -0.00000
     12       7.3145     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3877      1.00000
      2      -4.2346      1.00000
      3      -2.1280      1.00000
      4      -0.4549      1.00000
      5       0.2664      1.00000
      6       1.1616      1.00000
      7       2.9859     -0.00803
      8       3.7712     -0.00000
      9       4.5212     -0.00000
     10       5.3005     -0.00000
     11       6.0356     -0.00000
     12       7.3141     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3877      1.00000
      2      -4.2346      1.00000
      3      -2.1280      1.00000
      4      -0.4549      1.00000
      5       0.2664      1.00000
      6       1.1616      1.00000
      7       2.9859     -0.00803
      8       3.7712     -0.00000
      9       4.5212     -0.00000
     10       5.3005     -0.00000
     11       6.0356     -0.00000
     12       7.3071     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3877      1.00000
      2      -4.2346      1.00000
      3      -2.1280      1.00000
      4      -0.4549      1.00000
      5       0.2664      1.00000
      6       1.1616      1.00000
      7       2.9859     -0.00803
      8       3.7712     -0.00000
      9       4.5212     -0.00000
     10       5.3005     -0.00000
     11       6.0356     -0.00000
     12       7.3233     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3877      1.00000
      2      -4.2346      1.00000
      3      -2.1280      1.00000
      4      -0.4549      1.00000
      5       0.2664      1.00000
      6       1.1616      1.00000
      7       2.9859     -0.00803
      8       3.7712     -0.00000
      9       4.5212     -0.00000
     10       5.3005     -0.00000
     11       6.0356     -0.00000
     12       7.3130     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3877      1.00000
      2      -4.2346      1.00000
      3      -2.1280      1.00000
      4      -0.4549      1.00000
      5       0.2664      1.00000
      6       1.1616      1.00000
      7       2.9859     -0.00803
      8       3.7712     -0.00000
      9       4.5212     -0.00000
     10       5.3005     -0.00000
     11       6.0356     -0.00000
     12       7.3140     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.2111      1.00000
      2      -1.1521      1.00000
      3      -1.1455      1.00000
      4      -0.1577      1.00000
      5      -0.1329      1.00000
      6      -0.0691      1.00000
      7       1.6927      1.00000
      8       1.7252      1.00000
      9       3.1894     -0.00008
     10       4.7604     -0.00000
     11       4.9865     -0.00000
     12       5.0176     -0.00000
 Fermi energy:         2.5865500921

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1679      1.00000
      2     -10.0204      1.00000
      3      -7.9455      1.00000
      4      -5.2725      1.00000
      5      -1.8768      1.00000
      6       2.1017      1.00163
      7       4.5361     -0.00000
      8       6.5357     -0.00000
      9       6.7415     -0.00000
     10      10.8020      0.00000
     11      10.9094      0.00000
     12      15.7131      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3345      1.00000
      2      -9.1854      1.00000
      3      -7.1026      1.00000
      4      -4.4243      1.00000
      5      -1.0494      1.00000
      6       2.8671     -0.03158
      7       5.2266     -0.00000
      8       7.1989     -0.00000
      9       7.3796     -0.00000
     10       9.2498      0.00000
     11      10.0341      0.00000
     12      11.4392      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3345      1.00000
      2      -9.1854      1.00000
      3      -7.1026      1.00000
      4      -4.4243      1.00000
      5      -1.0494      1.00000
      6       2.8671     -0.03158
      7       5.2266     -0.00000
      8       7.1989     -0.00000
      9       7.3796     -0.00000
     10       9.2498      0.00000
     11      10.0341      0.00000
     12      11.4392      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3345      1.00000
      2      -9.1854      1.00000
      3      -7.1026      1.00000
      4      -4.4243      1.00000
      5      -1.0494      1.00000
      6       2.8671     -0.03158
      7       5.2266     -0.00000
      8       7.1989     -0.00000
      9       7.3796     -0.00000
     10       9.2498      0.00000
     11      10.0341      0.00000
     12      11.4392      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8304      1.00000
      2      -6.6722      1.00000
      3      -4.5620      1.00000
      4      -1.9047      1.00000
      5       1.2580      1.00000
      6       2.2951      1.02950
      7       3.4434     -0.00000
      8       5.2083     -0.00000
      9       5.4371     -0.00000
     10       7.3651     -0.00000
     11       7.7887     -0.00000
     12       9.8049      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8304      1.00000
      2      -6.6722      1.00000
      3      -4.5620      1.00000
      4      -1.9047      1.00000
      5       1.2580      1.00000
      6       2.2951      1.02950
      7       3.4434     -0.00000
      8       5.2083     -0.00000
      9       5.4371     -0.00000
     10       7.3651     -0.00000
     11       7.7887     -0.00000
     12       9.4067      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8304      1.00000
      2      -6.6722      1.00000
      3      -4.5620      1.00000
      4      -1.9047      1.00000
      5       1.2580      1.00000
      6       2.2951      1.02950
      7       3.4434     -0.00000
      8       5.2083     -0.00000
      9       5.4371     -0.00000
     10       7.3651     -0.00000
     11       7.7887     -0.00000
     12       9.7694      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6752      1.00000
      2      -3.6240      1.00000
      3      -2.5201      1.00000
      4      -2.4729      1.00000
      5      -0.6892      1.00000
      6       0.1641      1.00000
      7       2.2856      1.02746
      8       2.6454      0.26287
      9       5.2845     -0.00000
     10       5.6751     -0.00000
     11       8.3657      0.00000
     12       9.0514      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6752      1.00000
      2      -3.6240      1.00000
      3      -2.5201      1.00000
      4      -2.4729      1.00000
      5      -0.6892      1.00000
      6       0.1641      1.00000
      7       2.2856      1.02746
      8       2.6454      0.26287
      9       5.2845     -0.00000
     10       5.6751     -0.00000
     11       8.3657      0.00000
     12       9.0216      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6752      1.00000
      2      -3.6240      1.00000
      3      -2.5201      1.00000
      4      -2.4729      1.00000
      5      -0.6892      1.00000
      6       0.1641      1.00000
      7       2.2856      1.02746
      8       2.6454      0.26287
      9       5.2845     -0.00000
     10       5.6751     -0.00000
     11       8.3657      0.00000
     12       9.0124      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6652      1.00000
      2      -7.5118      1.00000
      3      -5.4097      1.00000
      4      -2.7337      1.00000
      5       0.5926      1.00000
      6       4.2130     -0.00000
      7       5.8584     -0.00000
      8       6.3281     -0.00000
      9       6.8917     -0.00000
     10       7.1619     -0.00000
     11       7.2784     -0.00000
     12       8.7378      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6652      1.00000
      2      -7.5118      1.00000
      3      -5.4097      1.00000
      4      -2.7337      1.00000
      5       0.5926      1.00000
      6       4.2130     -0.00000
      7       5.8584     -0.00000
      8       6.3281     -0.00000
      9       6.8917     -0.00000
     10       7.1619     -0.00000
     11       7.2784     -0.00000
     12       8.7378      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6652      1.00000
      2      -7.5118      1.00000
      3      -5.4097      1.00000
      4      -2.7337      1.00000
      5       0.5926      1.00000
      6       4.2130     -0.00000
      7       5.8584     -0.00000
      8       6.3281     -0.00000
      9       6.8917     -0.00000
     10       7.1619     -0.00000
     11       7.2784     -0.00000
     12       8.7378      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3115      1.00000
      2      -4.1536      1.00000
      3      -2.0424      1.00000
      4      -0.3727      1.00000
      5       0.3477      1.00000
      6       1.2791      1.00000
      7       3.0510     -0.00245
      8       3.8536     -0.00000
      9       4.6200     -0.00000
     10       5.3815     -0.00000
     11       6.1366     -0.00000
     12       7.5564     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3115      1.00000
      2      -4.1536      1.00000
      3      -2.0424      1.00000
      4      -0.3727      1.00000
      5       0.3477      1.00000
      6       1.2791      1.00000
      7       3.0510     -0.00245
      8       3.8536     -0.00000
      9       4.6200     -0.00000
     10       5.3815     -0.00000
     11       6.1366     -0.00000
     12       7.5565     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3115      1.00000
      2      -4.1536      1.00000
      3      -2.0424      1.00000
      4      -0.3727      1.00000
      5       0.3477      1.00000
      6       1.2791      1.00000
      7       3.0510     -0.00245
      8       3.8536     -0.00000
      9       4.6200     -0.00000
     10       5.3815     -0.00000
     11       6.1366     -0.00000
     12       7.5589     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3115      1.00000
      2      -4.1536      1.00000
      3      -2.0424      1.00000
      4      -0.3727      1.00000
      5       0.3477      1.00000
      6       1.2791      1.00000
      7       3.0510     -0.00245
      8       3.8536     -0.00000
      9       4.6200     -0.00000
     10       5.3815     -0.00000
     11       6.1366     -0.00000
     12       7.5588     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3115      1.00000
      2      -4.1536      1.00000
      3      -2.0424      1.00000
      4      -0.3727      1.00000
      5       0.3477      1.00000
      6       1.2791      1.00000
      7       3.0510     -0.00245
      8       3.8536     -0.00000
      9       4.6200     -0.00000
     10       5.3815     -0.00000
     11       6.1366     -0.00000
     12       7.5569     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3115      1.00000
      2      -4.1536      1.00000
      3      -2.0424      1.00000
      4      -0.3727      1.00000
      5       0.3477      1.00000
      6       1.2791      1.00000
      7       3.0510     -0.00245
      8       3.8536     -0.00000
      9       4.6200     -0.00000
     10       5.3815     -0.00000
     11       6.1366     -0.00000
     12       7.5745     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1658      1.00000
      2      -1.0711      1.00000
      3      -1.0662      1.00000
      4      -0.0720      1.00000
      5      -0.0517      1.00000
      6      -0.0280      1.00000
      7       1.7452      1.00000
      8       1.7720      1.00000
      9       3.2679     -0.00001
     10       4.8610     -0.00000
     11       5.1114     -0.00000
     12       5.1522     -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   1.879   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  15.782  -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
  8.087  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   5.470  -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
115.942 -61.925   0.000  -0.238   0.000  -0.000   0.003  -0.000
-61.925  33.074  -0.000   0.117  -0.000   0.000   0.000   0.000
  0.000  -0.000   2.071   0.000  -0.000  -0.321   0.000   0.000
 -0.238   0.117   0.000   1.688   0.000  -0.000  -0.259  -0.000
  0.000  -0.000  -0.000   0.000   2.071   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  -0.259  -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
 -0.060   0.026  -0.000   0.136   0.000   0.000  -0.021  -0.000
  0.026  -0.011   0.000  -0.072  -0.000  -0.000   0.011   0.000
 -0.000   0.000   0.016   0.000   0.000  -0.003  -0.000  -0.000
  0.136  -0.072   0.000   0.162  -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
 -0.021   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     17.8026: real time     17.9260
    FORNL :  cpu time      0.3086: real time      0.3125
    FORCOR:  cpu time      1.8763: 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
 -----------------------------------------------------------------------------------------------
   0.761E-07 -.104E-05 0.153E+03   0.411E-13 0.247E-13 -.152E+03   0.151E-05 0.332E-06 -.943E+00
   -.585E-05 -.139E-05 0.480E+02   -.116E-12 -.643E-13 -.491E+02   0.539E-05 0.292E-05 0.122E+01
   -.500E-06 -.692E-05 -.491E+02   0.122E-12 0.747E-13 0.502E+02   -.629E-06 0.980E-05 -.104E+01
   0.326E-04 -.123E-04 -.152E+03   -.461E-13 -.303E-13 0.151E+03   -.345E-04 0.114E-04 0.756E+00
 -----------------------------------------------------------------------------------------------
   0.267E-04 -.237E-04 -.967E-02   0.721E-15 0.484E-14 0.000E+00   -.282E-04 0.244E-04 -.394E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000002     -0.000001     -0.111719
      1.42873      0.82488      2.33311        -0.000001      0.000001      0.087356
      2.85746      1.64976      4.75579        -0.000000      0.000003      0.010805
      0.00000      0.00000      7.13076        -0.000001     -0.000002      0.013558
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003      0.000002     -0.013721


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08812710 eV

  energy  without entropy=      -11.09586630  energy(sigma->0) =      -11.09070683
 
 d Force = 0.1364684E-03[ 0.104E-03, 0.169E-03]  d Energy = 0.9238785E-04 0.441E-04
 d Force = 0.9085086E+00[ 0.908E+00, 0.909E+00]  d Ewald  = 0.9085086E+00-0.174E-07


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


    POTLOK:  cpu time      1.8829: real time      1.8933


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.145E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  11.0361
 eigenvalue spectrum of G is 11.0361


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


    WAVPRE:  cpu time      1.0973: real time      1.1666
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0151: real time      0.0152
    POTLOK:  cpu time      1.8847: real time      1.8952
    EDDIAG:  cpu time     21.7082: real time     21.8724
    CHARGE:  cpu time      0.0878: real time      0.0887
 writing wavefunctions
     LOOP+:  cpu time    260.3517: real time    262.5411


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


    POTLOK:  cpu time      0.6450: real time      0.6506
    SETDIJ:  cpu time      1.2258: real time      1.2308
    TRIAL :  cpu time     22.0421: real time     22.2105
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0889: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     24.0047: real time     24.1852

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1587608E-02  (-0.1130731E-02)
 number of electron      12.0000000 magnetization       0.2329043
 augmentation part       -0.0035627 magnetization       0.0002495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.51708324
  -Hartree energ DENC   =      -483.47154580
  -exchange      EXHF   =        26.35753720
  -V(xc)+E(xc)   XCENC  =       -66.95525866
  PAW double counting   =     83161.99082702   -83081.22331966
  entropy T*S    EENTRO =         0.00786529
  eigenvalues    EBANDS =       -34.21914660
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08653283 eV

  energy without entropy =      -11.09439812  energy(sigma->0) =      -11.08915459
  exchange ACFDT corr.  =         0.00317984  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6440: real time      0.6490
    SETDIJ:  cpu time      1.2249: real time      1.2321
    TRIAL :  cpu time     22.0611: real time     22.2311
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0885: real time      0.0894
    --------------------------------------------
      LOOP:  cpu time     24.0200: real time     24.2030

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7655498E-03  (-0.5665947E-03)
 number of electron      12.0000000 magnetization       0.2327830
 augmentation part       -0.0035517 magnetization       0.0002457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.51708324
  -Hartree energ DENC   =      -483.02701279
  -exchange      EXHF   =        26.35515617
  -V(xc)+E(xc)   XCENC  =       -66.95608312
  PAW double counting   =     83162.79974445   -83082.03213695
  entropy T*S    EENTRO =         0.00786672
  eigenvalues    EBANDS =       -34.66134781
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08729838 eV

  energy without entropy =      -11.09516510  energy(sigma->0) =      -11.08992062
  exchange ACFDT corr.  =         0.00317541  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6443: real time      0.6492
    SETDIJ:  cpu time      1.2267: real time      1.2321
    TRIAL :  cpu time     22.1128: real time     22.2844
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0888: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time     24.0743: real time     24.2570

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3596208E-03  (-0.3338067E-03)
 number of electron      12.0000000 magnetization       0.2328085
 augmentation part       -0.0035484 magnetization       0.0002449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.51708324
  -Hartree energ DENC   =      -482.70116125
  -exchange      EXHF   =        26.35303232
  -V(xc)+E(xc)   XCENC  =       -66.95682215
  PAW double counting   =     83165.49690645   -83084.72921750
  entropy T*S    EENTRO =         0.00785792
  eigenvalues    EBANDS =       -34.98477899
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08765800 eV

  energy without entropy =      -11.09551592  energy(sigma->0) =      -11.09027731
  exchange ACFDT corr.  =         0.00316989  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6483
    SETDIJ:  cpu time      1.2291: real time      1.2338
    TRIAL :  cpu time     22.0022: real time     22.1724
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0884: real time      0.0894
    --------------------------------------------
      LOOP:  cpu time     23.9644: real time     24.1453

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2377051E-03  (-0.2177640E-03)
 number of electron      12.0000000 magnetization       0.2329110
 augmentation part       -0.0035507 magnetization       0.0002449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.51708324
  -Hartree energ DENC   =      -482.69124096
  -exchange      EXHF   =        26.35233679
  -V(xc)+E(xc)   XCENC  =       -66.95709359
  PAW double counting   =     83169.73045959   -83088.96279463
  entropy T*S    EENTRO =         0.00784550
  eigenvalues    EBANDS =       -34.99393722
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08789571 eV

  energy without entropy =      -11.09574121  energy(sigma->0) =      -11.09051087
  exchange ACFDT corr.  =         0.00316563  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6482
    SETDIJ:  cpu time      1.2345: real time      1.2396
    TRIAL :  cpu time     22.0304: real time     22.2001
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0889: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     23.9980: real time     24.1790

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1495751E-03  (-0.8604232E-04)
 number of electron      12.0000000 magnetization       0.2329874
 augmentation part       -0.0035534 magnetization       0.0002445

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.51708324
  -Hartree energ DENC   =      -482.83533651
  -exchange      EXHF   =        26.35268741
  -V(xc)+E(xc)   XCENC  =       -66.95701201
  PAW double counting   =     83175.94703068   -83095.17944815
  entropy T*S    EENTRO =         0.00783864
  eigenvalues    EBANDS =       -34.85032859
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08804528 eV

  energy without entropy =      -11.09588392  energy(sigma->0) =      -11.09065816
  exchange ACFDT corr.  =         0.00316290  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6438: real time      0.6488
    SETDIJ:  cpu time      1.2280: real time      1.2329
    TRIAL :  cpu time     22.0314: real time     22.1995
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0883: real time      0.0892
    --------------------------------------------
      LOOP:  cpu time     23.9928: real time     24.1719

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5186028E-04  (-0.4463393E-04)
 number of electron      12.0000000 magnetization       0.2330056
 augmentation part       -0.0035531 magnetization       0.0002438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.51708324
  -Hartree energ DENC   =      -482.93463330
  -exchange      EXHF   =        26.35323320
  -V(xc)+E(xc)   XCENC  =       -66.95684933
  PAW double counting   =     83184.40440755   -83103.63690846
  entropy T*S    EENTRO =         0.00783943
  eigenvalues    EBANDS =       -34.75170183
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08809714 eV

  energy without entropy =      -11.09593658  energy(sigma->0) =      -11.09071029
  exchange ACFDT corr.  =         0.00316184  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6503
    SETDIJ:  cpu time      1.2289: real time      1.2340
    TRIAL :  cpu time     22.0276: real time     22.1978
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0883: real time      0.0892
    --------------------------------------------
      LOOP:  cpu time     23.9895: real time     24.1726

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3455662E-04  (-0.3126032E-04)
 number of electron      12.0000000 magnetization       0.2329973
 augmentation part       -0.0035501 magnetization       0.0002430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.51708324
  -Hartree energ DENC   =      -482.93423974
  -exchange      EXHF   =        26.35348746
  -V(xc)+E(xc)   XCENC  =       -66.95676708
  PAW double counting   =     83194.24520399   -83113.47774840
  entropy T*S    EENTRO =         0.00784288
  eigenvalues    EBANDS =       -34.75242376
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08813170 eV

  energy without entropy =      -11.09597458  energy(sigma->0) =      -11.09074599
  exchange ACFDT corr.  =         0.00316213  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6488
    SETDIJ:  cpu time      1.2262: real time      1.2314
    TRIAL :  cpu time     21.9663: real time     22.1355
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0884: real time      0.0893
    --------------------------------------------
      LOOP:  cpu time     23.9263: real time     24.1065

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2117548E-04  (-0.1408082E-04)
 number of electron      12.0000000 magnetization       0.2329988
 augmentation part       -0.0035455 magnetization       0.0002426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.51708324
  -Hartree energ DENC   =      -482.88889061
  -exchange      EXHF   =        26.35347072
  -V(xc)+E(xc)   XCENC  =       -66.95676681
  PAW double counting   =     83204.31821004   -83123.55076312
  entropy T*S    EENTRO =         0.00784459
  eigenvalues    EBANDS =       -34.79777237
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08815287 eV

  energy without entropy =      -11.09599746  energy(sigma->0) =      -11.09076774
  exchange ACFDT corr.  =         0.00316267  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6488
    SETDIJ:  cpu time      1.2278: real time      1.2329
    TRIAL :  cpu time     22.0478: real time     22.2181
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0886: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     24.0094: real time     24.1907

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1047969E-04  (-0.1027349E-04)
 number of electron      12.0000000 magnetization       0.2330181
 augmentation part       -0.0035406 magnetization       0.0002423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.51708324
  -Hartree energ DENC   =      -482.86154875
  -exchange      EXHF   =        26.35338725
  -V(xc)+E(xc)   XCENC  =       -66.95678670
  PAW double counting   =     83213.86467795   -83133.09720957
  entropy T*S    EENTRO =         0.00784443
  eigenvalues    EBANDS =       -34.82504452
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08816335 eV

  energy without entropy =      -11.09600779  energy(sigma->0) =      -11.09077816
  exchange ACFDT corr.  =         0.00316289  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6484
    SETDIJ:  cpu time      1.2255: real time      1.2311
    TRIAL :  cpu time     22.0837: real time     22.2540
    CORREC:  cpu time      0.0009: real time      0.0009
    EDDIAG:  cpu time     21.7791: real time     21.9379
    CHARGE:  cpu time      0.0881: real time      0.0889
    --------------------------------------------
      LOOP:  cpu time     45.8214: real time     46.1619

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7966693E-05  (-0.6299778E-05)
 number of electron      12.0000000 magnetization       0.2330433
 augmentation part       -0.0035364 magnetization       0.0002422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       251.51708324
  -Hartree energ DENC   =      -482.86700100
  -exchange      EXHF   =        26.35331484
  -V(xc)+E(xc)   XCENC  =       -66.95679822
  PAW double counting   =     83222.43433963   -83141.66685188
  entropy T*S    EENTRO =         0.00784419
  eigenvalues    EBANDS =       -34.81955642
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -11.08817132 eV

  energy without entropy =      -11.09601551  energy(sigma->0) =      -11.09078605
  exchange ACFDT corr.  =         0.00316304  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1274


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.5528       2 -70.3274       3 -70.3494       4 -70.6023
 
 
 
 E-fermi :   2.5813     XC(G=0):  -4.8069     alpha+bet : -8.1680

 Fermi energy:         2.5812739582

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2519      1.00000
      2     -10.1233      1.00000
      3      -8.0691      1.00000
      4      -5.5073      1.00000
      5      -2.1111      1.00000
      6       1.4058      1.00000
      7       4.4231     -0.00000
      8       6.4645     -0.00000
      9       6.5978     -0.00000
     10      10.6937      0.00000
     11      10.8289      0.00000
     12      15.6805      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4156      1.00000
      2      -9.2836      1.00000
      3      -7.2162      1.00000
      4      -4.6420      1.00000
      5      -1.2499      1.00000
      6       2.2715      1.02565
      7       5.1344     -0.00000
      8       7.1423     -0.00000
      9       7.2579     -0.00000
     10       9.2057      0.00000
     11       9.9842      0.00000
     12      11.3492      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4156      1.00000
      2      -9.2836      1.00000
      3      -7.2162      1.00000
      4      -4.6420      1.00000
      5      -1.2499      1.00000
      6       2.2715      1.02565
      7       5.1344     -0.00000
      8       7.1423     -0.00000
      9       7.2579     -0.00000
     10       9.2057      0.00000
     11       9.9842      0.00000
     12      11.3492      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.4156      1.00000
      2      -9.2836      1.00000
      3      -7.2162      1.00000
      4      -4.6420      1.00000
      5      -1.2499      1.00000
      6       2.2715      1.02565
      7       5.1344     -0.00000
      8       7.1423     -0.00000
      9       7.2579     -0.00000
     10       9.2057      0.00000
     11       9.9842      0.00000
     12      11.3492      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.9037      1.00000
      2      -6.7595      1.00000
      3      -4.6552      1.00000
      4      -2.0889      1.00000
      5       1.1576      1.00000
      6       2.2008      1.01124
      7       3.3751     -0.00000
      8       4.8857     -0.00000
      9       5.3718     -0.00000
     10       7.3221     -0.00000
     11       7.6763     -0.00000
     12       9.4175      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9037      1.00000
      2      -6.7595      1.00000
      3      -4.6552      1.00000
      4      -2.0889      1.00000
      5       1.1576      1.00000
      6       2.2008      1.01124
      7       3.3751     -0.00000
      8       4.8857     -0.00000
      9       5.3718     -0.00000
     10       7.3221     -0.00000
     11       7.6763     -0.00000
     12       9.3048      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.9037      1.00000
      2      -6.7595      1.00000
      3      -4.6552      1.00000
      4      -2.0889      1.00000
      5       1.1576      1.00000
      6       2.2008      1.01124
      7       3.3751     -0.00000
      8       4.8857     -0.00000
      9       5.3718     -0.00000
     10       7.3221     -0.00000
     11       7.6763     -0.00000
     12       9.5803      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7261      1.00000
      2      -3.6982      1.00000
      3      -2.5826      1.00000
      4      -2.5610      1.00000
      5      -0.7600      1.00000
      6       0.0981      1.00000
      7       2.1809      1.00807
      8       2.4008      1.00979
      9       5.2000     -0.00000
     10       5.5739     -0.00000
     11       8.1723      0.00000
     12       8.8155      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7261      1.00000
      2      -3.6982      1.00000
      3      -2.5826      1.00000
      4      -2.5610      1.00000
      5      -0.7600      1.00000
      6       0.0981      1.00000
      7       2.1809      1.00807
      8       2.4008      1.00979
      9       5.2000     -0.00000
     10       5.5739     -0.00000
     11       8.1723      0.00000
     12       8.8155      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.7261      1.00000
      2      -3.6982      1.00000
      3      -2.5826      1.00000
      4      -2.5610      1.00000
      5      -0.7600      1.00000
      6       0.0981      1.00000
      7       2.1809      1.00807
      8       2.4008      1.00979
      9       5.2000     -0.00000
     10       5.5739     -0.00000
     11       8.1723      0.00000
     12       8.8155      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7407      1.00000
      2      -7.6017      1.00000
      3      -5.5072      1.00000
      4      -2.9229      1.00000
      5       0.4502      1.00000
      6       3.8120     -0.00000
      7       5.7963     -0.00000
      8       6.2747     -0.00000
      9       6.8528     -0.00000
     10       7.1117     -0.00000
     11       7.2185     -0.00000
     12       8.7028      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7407      1.00000
      2      -7.6017      1.00000
      3      -5.5072      1.00000
      4      -2.9229      1.00000
      5       0.4502      1.00000
      6       3.8120     -0.00000
      7       5.7963     -0.00000
      8       6.2747     -0.00000
      9       6.8528     -0.00000
     10       7.1117     -0.00000
     11       7.2185     -0.00000
     12       8.7028      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.7407      1.00000
      2      -7.6017      1.00000
      3      -5.5072      1.00000
      4      -2.9229      1.00000
      5       0.4502      1.00000
      6       3.8120     -0.00000
      7       5.7963     -0.00000
      8       6.2747     -0.00000
      9       6.8528     -0.00000
     10       7.1117     -0.00000
     11       7.2185     -0.00000
     12       8.7028      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3777      1.00000
      2      -4.2310      1.00000
      3      -2.1214      1.00000
      4      -0.4463      1.00000
      5       0.2661      1.00000
      6       1.1621      1.00000
      7       2.9912     -0.00667
      8       3.7736     -0.00000
      9       4.5270     -0.00000
     10       5.3005     -0.00000
     11       6.0351     -0.00000
     12       7.2874     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3777      1.00000
      2      -4.2310      1.00000
      3      -2.1214      1.00000
      4      -0.4463      1.00000
      5       0.2661      1.00000
      6       1.1621      1.00000
      7       2.9912     -0.00667
      8       3.7736     -0.00000
      9       4.5270     -0.00000
     10       5.3005     -0.00000
     11       6.0351     -0.00000
     12       7.2871     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3777      1.00000
      2      -4.2310      1.00000
      3      -2.1214      1.00000
      4      -0.4463      1.00000
      5       0.2661      1.00000
      6       1.1621      1.00000
      7       2.9912     -0.00667
      8       3.7736     -0.00000
      9       4.5270     -0.00000
     10       5.3005     -0.00000
     11       6.0351     -0.00000
     12       7.2826     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3777      1.00000
      2      -4.2310      1.00000
      3      -2.1214      1.00000
      4      -0.4463      1.00000
      5       0.2661      1.00000
      6       1.1621      1.00000
      7       2.9912     -0.00667
      8       3.7736     -0.00000
      9       4.5270     -0.00000
     10       5.3005     -0.00000
     11       6.0351     -0.00000
     12       7.2932     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3777      1.00000
      2      -4.2310      1.00000
      3      -2.1214      1.00000
      4      -0.4463      1.00000
      5       0.2661      1.00000
      6       1.1621      1.00000
      7       2.9912     -0.00667
      8       3.7736     -0.00000
      9       4.5270     -0.00000
     10       5.3005     -0.00000
     11       6.0351     -0.00000
     12       7.2864     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3777      1.00000
      2      -4.2310      1.00000
      3      -2.1214      1.00000
      4      -0.4463      1.00000
      5       0.2661      1.00000
      6       1.1621      1.00000
      7       2.9912     -0.00667
      8       3.7736     -0.00000
      9       4.5270     -0.00000
     10       5.3005     -0.00000
     11       6.0351     -0.00000
     12       7.2870     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.2023      1.00000
      2      -1.1421      1.00000
      3      -1.1349      1.00000
      4      -0.1561      1.00000
      5      -0.1257      1.00000
      6      -0.0663      1.00000
      7       1.7018      1.00000
      8       1.7292      1.00000
      9       3.1940     -0.00006
     10       4.7570     -0.00000
     11       4.9804     -0.00000
     12       5.0102     -0.00000
 Fermi energy:         2.5812739582

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1572      1.00000
      2     -10.0158      1.00000
      3      -7.9384      1.00000
      4      -5.2762      1.00000
      5      -1.8756      1.00000
      6       2.0935      1.00155
      7       4.5323     -0.00000
      8       6.5337     -0.00000
      9       6.7375     -0.00000
     10      10.7975      0.00000
     11      10.9088      0.00000
     12      15.7218      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3238      1.00000
      2      -9.1809      1.00000
      3      -7.0954      1.00000
      4      -4.4279      1.00000
      5      -1.0482      1.00000
      6       2.8591     -0.03201
      7       5.2229     -0.00000
      8       7.1972     -0.00000
      9       7.3761     -0.00000
     10       9.2582      0.00000
     11      10.0374      0.00000
     12      11.4248      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3238      1.00000
      2      -9.1809      1.00000
      3      -7.0954      1.00000
      4      -4.4279      1.00000
      5      -1.0482      1.00000
      6       2.8591     -0.03201
      7       5.2229     -0.00000
      8       7.1972     -0.00000
      9       7.3761     -0.00000
     10       9.2582      0.00000
     11      10.0374      0.00000
     12      11.4248      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.3238      1.00000
      2      -9.1809      1.00000
      3      -7.0954      1.00000
      4      -4.4279      1.00000
      5      -1.0482      1.00000
      6       2.8591     -0.03201
      7       5.2229     -0.00000
      8       7.1972     -0.00000
      9       7.3761     -0.00000
     10       9.2582      0.00000
     11      10.0374      0.00000
     12      11.4248      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.8197      1.00000
      2      -6.6677      1.00000
      3      -4.5546      1.00000
      4      -1.9078      1.00000
      5       1.2610      1.00000
      6       2.3032      1.03253
      7       3.4467     -0.00000
      8       5.2020     -0.00000
      9       5.4421     -0.00000
     10       7.3612     -0.00000
     11       7.7856     -0.00000
     12       9.4163      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8197      1.00000
      2      -6.6677      1.00000
      3      -4.5546      1.00000
      4      -1.9078      1.00000
      5       1.2610      1.00000
      6       2.3032      1.03253
      7       3.4467     -0.00000
      8       5.2020     -0.00000
      9       5.4421     -0.00000
     10       7.3612     -0.00000
     11       7.7856     -0.00000
     12       9.3065      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.8197      1.00000
      2      -6.6677      1.00000
      3      -4.5546      1.00000
      4      -1.9078      1.00000
      5       1.2610      1.00000
      6       2.3032      1.03253
      7       3.4467     -0.00000
      8       5.2020     -0.00000
      9       5.4421     -0.00000
     10       7.3612     -0.00000
     11       7.7856     -0.00000
     12       9.4111      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6656      1.00000
      2      -3.6126      1.00000
      3      -2.5166      1.00000
      4      -2.4677      1.00000
      5      -0.6809      1.00000
      6       0.1700      1.00000
      7       2.2818      1.02794
      8       2.6432      0.24657
      9       5.2860     -0.00000
     10       5.6754     -0.00000
     11       8.3577      0.00000
     12       9.0218      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6656      1.00000
      2      -3.6126      1.00000
      3      -2.5166      1.00000
      4      -2.4677      1.00000
      5      -0.6809      1.00000
      6       0.1700      1.00000
      7       2.2818      1.02794
      8       2.6432      0.24658
      9       5.2860     -0.00000
     10       5.6754     -0.00000
     11       8.3577      0.00000
     12       9.0126      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.6656      1.00000
      2      -3.6126      1.00000
      3      -2.5166      1.00000
      4      -2.4677      1.00000
      5      -0.6809      1.00000
      6       0.1700      1.00000
      7       2.2818      1.02794
      8       2.6432      0.24657
      9       5.2860     -0.00000
     10       5.6754     -0.00000
     11       8.3577      0.00000
     12       9.0084      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6545      1.00000
      2      -7.5073      1.00000
      3      -5.4024      1.00000
      4      -2.7372      1.00000
      5       0.5939      1.00000
      6       4.2074     -0.00000
      7       5.8640     -0.00000
      8       6.3362     -0.00000
      9       6.8916     -0.00000
     10       7.1652     -0.00000
     11       7.2816     -0.00000
     12       8.7375      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6545      1.00000
      2      -7.5073      1.00000
      3      -5.4024      1.00000
      4      -2.7372      1.00000
      5       0.5939      1.00000
      6       4.2074     -0.00000
      7       5.8640     -0.00000
      8       6.3362     -0.00000
      9       6.8916     -0.00000
     10       7.1652     -0.00000
     11       7.2816     -0.00000
     12       8.7375      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.6545      1.00000
      2      -7.5073      1.00000
      3      -5.4024      1.00000
      4      -2.7372      1.00000
      5       0.5939      1.00000
      6       4.2074     -0.00000
      7       5.8640     -0.00000
      8       6.3362     -0.00000
      9       6.8916     -0.00000
     10       7.1652     -0.00000
     11       7.2816     -0.00000
     12       8.7375      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3009      1.00000
      2      -4.1492      1.00000
      3      -2.0349      1.00000
      4      -0.3632      1.00000
      5       0.3483      1.00000
      6       1.2805      1.00000
      7       3.0570     -0.00192
      8       3.8570     -0.00000
      9       4.6266     -0.00000
     10       5.3827     -0.00000
     11       6.1367     -0.00000
     12       7.5307     -0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3009      1.00000
      2      -4.1492      1.00000
      3      -2.0349      1.00000
      4      -0.3632      1.00000
      5       0.3483      1.00000
      6       1.2805      1.00000
      7       3.0570     -0.00192
      8       3.8570     -0.00000
      9       4.6266     -0.00000
     10       5.3827     -0.00000
     11       6.1367     -0.00000
     12       7.5308     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3009      1.00000
      2      -4.1492      1.00000
      3      -2.0349      1.00000
      4      -0.3632      1.00000
      5       0.3483      1.00000
      6       1.2805      1.00000
      7       3.0570     -0.00192
      8       3.8570     -0.00000
      9       4.6266     -0.00000
     10       5.3827     -0.00000
     11       6.1367     -0.00000
     12       7.5329     -0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.3009      1.00000
      2      -4.1492      1.00000
      3      -2.0349      1.00000
      4      -0.3632      1.00000
      5       0.3483      1.00000
      6       1.2805      1.00000
      7       3.0570     -0.00192
      8       3.8570     -0.00000
      9       4.6266     -0.00000
     10       5.3827     -0.00000
     11       6.1367     -0.00000
     12       7.5329     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.3009      1.00000
      2      -4.1492      1.00000
      3      -2.0349      1.00000
      4      -0.3632      1.00000
      5       0.3483      1.00000
      6       1.2805      1.00000
      7       3.0570     -0.00192
      8       3.8570     -0.00000
      9       4.6266     -0.00000
     10       5.3827     -0.00000
     11       6.1367     -0.00000
     12       7.5312     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.3009      1.00000
      2      -4.1492      1.00000
      3      -2.0349      1.00000
      4      -0.3632      1.00000
      5       0.3483      1.00000
      6       1.2805      1.00000
      7       3.0570     -0.00192
      8       3.8570     -0.00000
      9       4.6266     -0.00000
     10       5.3827     -0.00000
     11       6.1367     -0.00000
     12       7.5470     -0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.1570      1.00000
      2      -1.0602      1.00000
      3      -1.0548      1.00000
      4      -0.0690      1.00000
      5      -0.0441      1.00000
      6      -0.0251      1.00000
      7       1.7554      1.00000
      8       1.7769      1.00000
      9       3.2729     -0.00001
     10       4.8579     -0.00000
     11       5.1068     -0.00000
     12       5.1474     -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  15.773  -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  15.773
 total augmentation occupancy for first ion, spin component:           1
115.984 -61.947   0.000  -0.238   0.000  -0.000   0.003   0.000
-61.947  33.086  -0.000   0.118  -0.000   0.000   0.000  -0.000
  0.000  -0.000   2.071  -0.000  -0.000  -0.321   0.000   0.000
 -0.238   0.118  -0.000   1.685   0.000   0.000  -0.258  -0.000
  0.000  -0.000  -0.000   0.000   2.071   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  -0.258  -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
 -0.062   0.027   0.000   0.134   0.000  -0.000  -0.020  -0.000
  0.027  -0.011  -0.000  -0.071  -0.000   0.000   0.011   0.000
  0.000  -0.000   0.017   0.000  -0.000  -0.003  -0.000   0.000
  0.134  -0.071   0.000   0.162  -0.000  -0.000  -0.023   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
 -0.020   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     17.8403: real time     17.9639
    FORNL :  cpu time      0.3061: real time      0.3103
    FORCOR:  cpu time      1.8802: real time      1.8900
    OFIELD:  cpu time      0.0005: real time      0.0005

 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
 -----------------------------------------------------------------------------------------------
   -.120E-05 -.193E-05 0.153E+03   0.410E-13 0.247E-13 -.152E+03   0.276E-05 0.146E-05 -.945E+00
   -.934E-05 0.227E-05 0.478E+02   -.109E-12 -.652E-13 -.490E+02   0.774E-05 -.115E-05 0.124E+01
   0.296E-05 0.360E-05 -.490E+02   0.106E-12 0.661E-13 0.501E+02   -.333E-05 -.307E-05 -.105E+01
   0.115E-04 -.826E-05 -.151E+03   -.376E-13 -.207E-13 0.151E+03   -.129E-04 0.811E-05 0.743E+00
 -----------------------------------------------------------------------------------------------
   0.332E-05 -.505E-05 0.443E-02   0.721E-15 0.484E-14 -.284E-13   -.577E-05 0.534E-05 -.102E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000002     -0.000001     -0.099468
      1.42873      0.82488      2.33311        -0.000002      0.000001      0.106004
      2.85746      1.64976      4.76117         0.000000      0.000001     -0.003315
      0.00000      0.00000      7.13836        -0.000001     -0.000001     -0.003221
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003      0.000001     -0.005971


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.08817132 eV

  energy  without entropy=      -11.09601551  energy(sigma->0) =      -11.09078605
 
 d Force = 0.5941673E-04[-0.423E-04, 0.161E-03]  d Energy = 0.4422241E-04 0.152E-04
 d Force = 0.1415032E+01[ 0.141E+01, 0.142E+01]  d Ewald  = 0.1415032E+01-0.627E-07


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


    POTLOK:  cpu time      1.8821: real time      1.8922


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.103E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   8.7690
 eigenvalue spectrum of G is  8.7690


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time    283.8007: real time    286.1550
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    46429. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        779. kBytes
   fftplans  :       3956. kBytes
   grid      :       2848. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:       3420. kBytes
   wavefun   :       3384. kBytes
   fock_wrk  :       2032. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     4514.713
                            User time (sec):     4277.386
                          System time (sec):      237.327
                         Elapsed time (sec):     4551.617
  
                   Maximum memory used (kb):      259940.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        57300
                          Major page faults:          131
                 Voluntary context switches:         2792
